Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_opt_n-hexane.com Output=isavuconazole_2113413_M062X_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-23191.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= 23193. 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-hexane) ---------------------------------------------------------------------- 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=142,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 = 0.00489 SCF Done: E(RM062X) = -1754.21256194 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97524 -25.28622 -25.27396 -19.67616 -14.87248 Alpha occ. eigenvalues -- -14.81215 -14.77983 -14.76793 -14.76758 -10.66492 Alpha occ. eigenvalues -- -10.66129 -10.65118 -10.64192 -10.63379 -10.62860 Alpha occ. eigenvalues -- -10.61473 -10.61415 -10.60973 -10.60403 -10.60083 Alpha occ. eigenvalues -- -10.59528 -10.59320 -10.59158 -10.58701 -10.58062 Alpha occ. eigenvalues -- -10.57908 -10.57878 -10.57436 -10.56874 -10.55205 Alpha occ. eigenvalues -- -8.32062 -6.24031 -6.23802 -6.23613 -1.38184 Alpha occ. eigenvalues -- -1.37434 -1.22296 -1.19456 -1.09676 -1.03367 Alpha occ. eigenvalues -- -1.01925 -1.01656 -0.98591 -0.96864 -0.95442 Alpha occ. eigenvalues -- -0.91128 -0.90678 -0.86624 -0.86489 -0.85771 Alpha occ. eigenvalues -- -0.84806 -0.81628 -0.75143 -0.73597 -0.73215 Alpha occ. eigenvalues -- -0.71845 -0.71133 -0.70852 -0.69894 -0.66628 Alpha occ. eigenvalues -- -0.65336 -0.64433 -0.64052 -0.63795 -0.62219 Alpha occ. eigenvalues -- -0.61718 -0.60009 -0.59739 -0.57953 -0.57320 Alpha occ. eigenvalues -- -0.57010 -0.56547 -0.55191 -0.54312 -0.53832 Alpha occ. eigenvalues -- -0.53456 -0.52567 -0.51601 -0.51217 -0.51201 Alpha occ. eigenvalues -- -0.50665 -0.49565 -0.49506 -0.48039 -0.47818 Alpha occ. eigenvalues -- -0.47516 -0.46437 -0.45478 -0.44840 -0.44471 Alpha occ. eigenvalues -- -0.44154 -0.43104 -0.42280 -0.41927 -0.40498 Alpha occ. eigenvalues -- -0.39803 -0.39408 -0.36905 -0.36693 -0.35976 Alpha occ. eigenvalues -- -0.35745 -0.34892 -0.34313 -0.33529 -0.32758 Alpha occ. eigenvalues -- -0.31077 -0.28740 -0.27147 Alpha virt. eigenvalues -- -0.06653 -0.03424 -0.00047 0.01734 0.03228 Alpha virt. eigenvalues -- 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2.48956 Alpha virt. eigenvalues -- 2.49599 2.50617 2.51144 2.51697 2.52150 Alpha virt. eigenvalues -- 2.52685 2.54978 2.55522 2.56101 2.58078 Alpha virt. eigenvalues -- 2.58139 2.59684 2.60492 2.60975 2.61262 Alpha virt. eigenvalues -- 2.61506 2.63073 2.63958 2.64107 2.64778 Alpha virt. eigenvalues -- 2.65527 2.65837 2.66701 2.68353 2.68826 Alpha virt. eigenvalues -- 2.69055 2.70159 2.71206 2.71848 2.74699 Alpha virt. eigenvalues -- 2.75486 2.77015 2.78412 2.79131 2.80511 Alpha virt. eigenvalues -- 2.81931 2.84403 2.85850 2.86118 2.86426 Alpha virt. eigenvalues -- 2.87189 2.88200 2.90165 2.90816 2.92913 Alpha virt. eigenvalues -- 2.95330 2.96783 2.97592 3.02667 3.04518 Alpha virt. eigenvalues -- 3.05391 3.05704 3.05875 3.09274 3.12055 Alpha virt. eigenvalues -- 3.12776 3.16560 3.18089 3.19525 3.19921 Alpha virt. eigenvalues -- 3.23569 3.25930 3.26440 3.28784 3.35131 Alpha virt. eigenvalues -- 3.38836 3.39384 3.40804 3.44182 3.46036 Alpha virt. eigenvalues -- 3.48888 3.50583 3.51749 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0.000000 -0.000000 0.000000 0.000000 15 C 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000229 0.000003 -0.000000 0.000000 -0.000000 -0.000020 22 C 0.012471 -0.000075 0.000002 0.000001 -0.000015 -0.000065 23 C -0.074980 -0.020320 0.000186 -0.000001 -0.000234 0.012601 24 C 0.340871 -0.047853 0.006350 0.000684 0.006409 -0.038654 25 C 4.811487 0.553418 -0.027282 -0.024436 -0.030561 0.505476 26 C 0.553418 4.942365 0.520128 -0.041790 -0.049261 -0.068004 27 C -0.027282 0.520128 4.830067 0.547621 -0.031300 -0.048065 28 C -0.024436 -0.041790 0.547621 4.893461 0.544600 -0.039458 29 C -0.030561 -0.049261 -0.031300 0.544600 4.854365 0.499345 30 C 0.505476 -0.068004 -0.048065 -0.039458 0.499345 4.970049 31 C 0.001073 0.005132 -0.038009 0.238032 -0.038132 0.004677 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 -0.006133 0.002681 0.000121 -0.000001 0.000003 -0.000207 38 H -0.035026 0.370729 -0.031285 0.003372 0.000571 0.004625 39 H 0.002548 -0.027406 0.377924 -0.038786 0.003786 0.000600 40 H 0.002693 0.000571 0.003848 -0.039913 0.378668 -0.027273 41 H -0.037407 0.004398 0.000516 0.003376 -0.033579 0.376975 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 0.001758 -0.000002 0.003676 2 F -0.000000 -0.000000 -0.000000 -0.001162 0.000422 0.000000 3 F 0.000000 0.000000 0.001829 -0.000010 -0.000008 0.000448 4 O 0.000000 0.000005 0.000000 0.005303 0.000000 0.001476 5 H -0.000000 -0.000041 -0.000012 0.000334 -0.000000 -0.000108 6 N 0.000000 -0.040045 -0.028008 0.000000 0.000000 0.000000 7 N 0.000000 -0.048427 0.002611 -0.000027 -0.000000 0.000006 8 N 0.000000 0.004907 -0.044366 0.000008 -0.000000 0.000115 9 N -0.000000 -0.000000 -0.000000 0.000082 -0.000001 -0.000873 10 N 0.888618 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.406287 0.005719 -0.000001 -0.000000 0.000000 12 C 0.000000 0.006112 0.395644 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000111 0.001324 0.000215 0.000000 -0.004564 14 C -0.000000 0.000000 -0.000044 -0.003332 -0.000008 -0.026412 15 C 0.000000 0.000000 0.000090 -0.038645 0.000143 -0.022039 16 C 0.000000 0.000000 -0.000001 0.368776 0.002924 0.002300 17 C 0.000000 -0.000000 -0.000000 -0.021114 -0.042714 0.000103 18 C -0.000000 -0.000000 0.000000 0.005117 0.364680 0.000047 19 C -0.000000 0.000000 -0.000001 0.000699 -0.023432 0.000215 20 C 0.000000 0.000000 -0.000016 0.003352 0.003385 -0.007375 21 C -0.000000 0.000000 0.000004 -0.000631 0.000133 0.386288 22 C 0.000000 0.000000 0.000000 0.000893 -0.000008 -0.017772 23 C -0.000000 -0.000000 -0.000000 -0.000099 0.000000 0.000020 24 C -0.000002 0.000000 0.000000 0.000001 0.000000 0.000421 25 C 0.001073 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005132 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038009 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.238032 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038132 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004677 -0.000000 0.000000 0.000000 -0.000000 -0.000006 31 C 4.700156 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.502065 -0.000092 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000092 0.475812 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.509713 -0.000087 -0.000120 35 H -0.000000 -0.000000 -0.000000 -0.000087 0.524176 -0.000003 36 H 0.000000 0.000000 -0.000000 -0.000120 -0.000003 0.486493 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000203 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004720 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004913 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000175 -0.000000 -0.000000 -0.000000 0.000000 0.000072 42 H 0.000000 0.000004 0.001323 -0.000010 0.000000 0.001536 43 H -0.000000 -0.000001 -0.000014 -0.000008 -0.000000 0.000620 37 38 39 40 41 42 1 S -0.028572 0.000014 -0.000000 -0.000000 0.000095 -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 0.007702 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002832 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000078 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000245 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003627 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.036063 9 N 0.004246 0.000017 0.000001 -0.000003 0.014648 -0.000004 10 N 0.000000 -0.000000 0.000567 0.000541 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000237 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001825 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.383722 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.026826 15 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001482 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000208 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 18 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000128 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000290 21 C -0.000069 0.000000 0.000000 -0.000000 -0.000033 0.000960 22 C 0.002104 -0.000003 -0.000000 0.000000 -0.000288 0.000271 23 C 0.360090 0.004832 0.000005 0.000001 0.000607 -0.000000 24 C -0.003983 -0.011067 -0.000167 -0.000165 -0.011019 0.000000 25 C -0.006133 -0.035026 0.002548 0.002693 -0.037407 0.000000 26 C 0.002681 0.370729 -0.027406 0.000571 0.004398 -0.000000 27 C 0.000121 -0.031285 0.377924 0.003848 0.000516 -0.000000 28 C -0.000001 0.003372 -0.038786 -0.039913 0.003376 0.000000 29 C 0.000003 0.000571 0.003786 0.378668 -0.033579 -0.000000 30 C -0.000207 0.004625 0.000600 -0.027273 0.376975 -0.000000 31 C 0.000000 -0.000203 -0.004720 -0.004913 -0.000175 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001323 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 0.001536 37 H 0.481551 0.001786 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001786 0.556816 -0.004154 0.000016 -0.000133 0.000000 39 H -0.000001 -0.004154 0.527507 -0.000133 0.000015 0.000000 40 H 0.000000 0.000016 -0.000133 0.527450 -0.003925 -0.000000 41 H -0.000008 -0.000133 0.000015 -0.003925 0.522396 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.510857 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019923 43 1 S 0.000050 2 F -0.000000 3 F 0.000310 4 O 0.000055 5 H 0.000110 6 N -0.000143 7 N 0.000223 8 N -0.042774 9 N -0.000003 10 N 0.000000 11 C 0.000166 12 C 0.000994 13 C 0.386693 14 C -0.041688 15 C 0.005723 16 C -0.000083 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000056 21 C -0.003684 22 C -0.000072 23 C -0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000014 34 H -0.000008 35 H -0.000000 36 H 0.000620 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019923 43 H 0.521460 Mulliken charges: 1 1 S 0.339618 2 F -0.294448 3 F -0.291404 4 O -0.587901 5 H 0.378812 6 N -0.497287 7 N -0.336364 8 N -0.285848 9 N -0.496970 10 N -0.488594 11 C 0.224221 12 C 0.286688 13 C -0.092940 14 C 0.295426 15 C -0.126596 16 C -0.136715 17 C 0.326475 18 C -0.172403 19 C -0.096864 20 C 0.329925 21 C -0.158129 22 C 0.089047 23 C -0.391723 24 C 0.254953 25 C 0.067121 26 C -0.149987 27 C -0.111087 28 C 0.050260 29 C -0.105772 30 C -0.141962 31 C 0.248466 32 H 0.169334 33 H 0.188198 34 H 0.168995 35 H 0.170398 36 H 0.195458 37 H 0.186392 38 H 0.139093 39 H 0.162415 40 H 0.162538 41 H 0.163469 42 H 0.173759 43 H 0.191933 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.339618 2 F -0.294448 3 F -0.291404 4 O -0.209089 6 N -0.497287 7 N -0.336364 8 N -0.285848 9 N -0.496970 10 N -0.488594 11 C 0.393556 12 C 0.474886 13 C 0.272751 14 C 0.295426 15 C -0.126596 16 C 0.032280 17 C 0.326475 18 C -0.002005 19 C -0.096864 20 C 0.329925 21 C 0.037329 22 C 0.089047 23 C -0.205331 24 C 0.254953 25 C 0.067121 26 C -0.010895 27 C 0.051328 28 C 0.050260 29 C 0.056766 30 C 0.021506 31 C 0.248466 Electronic spatial extent (au): = 99974.5784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5912 Y= -3.7791 Z= -2.8574 Tot= 5.4001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.9589 YY= -228.8006 ZZ= -289.1689 XY= 21.9095 XZ= 25.9574 YZ= -61.8999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 65.3506 YY= -2.4911 ZZ= -62.8595 XY= 21.9095 XZ= 25.9574 YZ= -61.8999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -975.7949 YYY= -4574.6056 ZZZ= -6088.6602 XYY= -183.6255 XXY= -1197.4888 XXZ= -1094.7884 XZZ= -185.4764 YZZ= -2796.4156 YYZ= -1966.6155 XYZ= 254.6926 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7530.2461 YYYY= -68580.9738 ZZZZ= -113005.8167 XXXY= -6940.0239 XXXZ= -3994.8090 YYYX= -6537.1950 YYYZ= -35813.4309 ZZZX= -3065.8891 ZZZY= -55825.0855 XXYY= -10617.4398 XXZZ= -12239.5398 YYZZ= -37326.6424 XXYZ= -8255.4517 YYXZ= 718.8270 ZZXY= -601.6342 N-N= 2.863366196036D+03 E-N=-9.832490235204D+03 KE= 1.742183251832D+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 -0.000140666 0.000470025 0.000420897 2 9 -0.001039801 -0.000415202 -0.000327193 3 9 -0.000692318 0.000164247 0.000180071 4 8 0.000316550 -0.000201419 -0.003525691 5 1 -0.000772149 0.000673728 0.003294855 6 7 -0.000231806 -0.000304052 -0.000654866 7 7 0.000518913 0.000635413 -0.000293928 8 7 -0.000272407 0.000039203 -0.001287493 9 7 0.000156531 0.000491222 0.000163220 10 7 -0.000109729 0.000195884 0.000440850 11 6 -0.000900155 -0.001886481 -0.000989384 12 6 0.000474165 0.001551407 0.002418825 13 6 0.000694268 0.000662810 0.000751056 14 6 0.000767395 -0.000917395 0.000465321 15 6 -0.000646927 0.000407270 -0.000569967 16 6 0.000102538 -0.000125803 0.000168638 17 6 0.001322785 0.000840565 0.000425930 18 6 -0.001239851 -0.000623374 0.000411223 19 6 0.000348265 0.001387993 -0.000266988 20 6 0.000855151 -0.001558875 0.000032381 21 6 0.000724275 0.000214353 0.000152868 22 6 0.000257219 -0.000010314 -0.001140190 23 6 -0.000490658 -0.000692659 0.000628642 24 6 -0.000122433 -0.000344807 -0.000311833 25 6 -0.000084267 0.000247863 0.000250863 26 6 -0.000196944 -0.000810530 0.000047536 27 6 -0.000340413 -0.000390985 0.000680714 28 6 0.000145520 -0.000143786 -0.000636840 29 6 0.000169214 0.000945130 0.000336268 30 6 0.000103520 0.000300364 -0.000028975 31 6 0.000240670 -0.000361211 -0.000890225 32 1 0.000000521 0.000060913 0.000260575 33 1 0.000048264 -0.000398137 0.000228852 34 1 0.000176934 0.000143163 0.000027728 35 1 0.000157370 -0.000104706 -0.000299687 36 1 -0.000124921 -0.000283615 -0.000314068 37 1 0.000199432 0.000096151 -0.000208553 38 1 0.000011743 0.000347815 0.000205030 39 1 0.000104109 -0.000032336 -0.000340005 40 1 0.000027256 -0.000251367 -0.000249829 41 1 -0.000155894 0.000013763 0.000399407 42 1 -0.000055655 -0.000419250 -0.000000487 43 1 -0.000305615 0.000387020 -0.000055549 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525691 RMS 0.000723636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003441595 RMS 0.000399260 Search for a local minimum. Step number 1 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00545 0.00987 0.01062 0.01103 0.01201 Eigenvalues --- 0.01429 0.01556 0.01574 0.01574 0.01635 Eigenvalues --- 0.01705 0.01780 0.01786 0.01912 0.01945 Eigenvalues --- 0.02007 0.02091 0.02100 0.02103 0.02147 Eigenvalues --- 0.02152 0.02177 0.02182 0.02182 0.02206 Eigenvalues --- 0.02210 0.02213 0.02281 0.02380 0.02466 Eigenvalues --- 0.02496 0.02545 0.02571 0.02576 0.02587 Eigenvalues --- 0.02762 0.02835 0.04567 0.04582 0.04620 Eigenvalues --- 0.05644 0.09157 0.09181 0.11258 0.12629 Eigenvalues --- 0.15084 0.15639 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17598 0.20142 0.20479 0.22000 Eigenvalues --- 0.22011 0.22626 0.22898 0.22970 0.23135 Eigenvalues --- 0.23674 0.23679 0.23980 0.24000 0.24513 Eigenvalues --- 0.24702 0.24750 0.24999 0.24999 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.30399 0.30415 Eigenvalues --- 0.30690 0.32476 0.33388 0.33654 0.34299 Eigenvalues --- 0.34840 0.34984 0.35033 0.35203 0.35259 Eigenvalues --- 0.35354 0.35422 0.35445 0.35520 0.35608 Eigenvalues --- 0.35911 0.35924 0.35943 0.36075 0.37815 Eigenvalues --- 0.39735 0.41867 0.42465 0.45662 0.45707 Eigenvalues --- 0.46685 0.47598 0.47769 0.47961 0.48948 Eigenvalues --- 0.49389 0.51011 0.51838 0.52519 0.54724 Eigenvalues --- 0.54912 0.55513 0.57637 0.58587 0.59081 Eigenvalues --- 0.61680 0.64573 1.29509 RFO step: Lambda=-1.20750977D-04 EMin= 5.45476103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00802186 RMS(Int)= 0.00003003 Iteration 2 RMS(Cart)= 0.00004612 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29665 -0.00002 0.00000 -0.00011 -0.00011 3.29654 R2 3.24108 -0.00014 0.00000 -0.00052 -0.00052 3.24056 R3 2.52860 0.00116 0.00000 0.00202 0.00202 2.53062 R4 2.55378 -0.00066 0.00000 -0.00121 -0.00121 2.55257 R5 1.85559 -0.00344 0.00000 -0.00675 -0.00675 1.84884 R6 2.60942 -0.00029 0.00000 -0.00058 -0.00058 2.60883 R7 2.55736 0.00092 0.00000 0.00190 0.00190 2.55926 R8 2.49118 0.00185 0.00000 0.00309 0.00309 2.49427 R9 2.55366 0.00028 0.00000 0.00027 0.00027 2.55394 R10 2.49675 -0.00022 0.00000 -0.00037 -0.00037 2.49638 R11 2.53959 -0.00103 0.00000 -0.00194 -0.00194 2.53765 R12 2.74635 0.00033 0.00000 0.00087 0.00087 2.74722 R13 2.45501 0.00058 0.00000 0.00089 0.00089 2.45591 R14 2.60176 0.00080 0.00000 0.00168 0.00168 2.60344 R15 2.18717 0.00049 0.00000 0.00038 0.00038 2.18755 R16 2.04201 -0.00022 0.00000 -0.00062 -0.00062 2.04139 R17 2.04222 -0.00028 0.00000 -0.00078 -0.00078 2.04144 R18 2.86609 -0.00010 0.00000 -0.00034 -0.00034 2.86575 R19 2.05622 -0.00040 0.00000 -0.00115 -0.00115 2.05507 R20 2.06829 -0.00047 0.00000 -0.00137 -0.00137 2.06692 R21 2.92950 0.00045 0.00000 0.00171 0.00171 2.93120 R22 2.78588 -0.00035 0.00000 -0.00118 -0.00118 2.78470 R23 2.81022 -0.00038 0.00000 -0.00131 -0.00131 2.80890 R24 2.79273 -0.00041 0.00000 -0.00123 -0.00123 2.79150 R25 2.97103 0.00002 0.00000 0.00026 0.00027 2.97130 R26 2.54339 0.00001 0.00000 -0.00009 -0.00009 2.54330 R27 2.04699 -0.00018 0.00000 -0.00049 -0.00049 2.04649 R28 2.75664 -0.00038 0.00000 -0.00103 -0.00103 2.75561 R29 2.53085 0.00088 0.00000 0.00167 0.00168 2.53253 R30 2.05701 -0.00028 0.00000 -0.00079 -0.00079 2.05622 R31 2.50603 0.00100 0.00000 0.00177 0.00177 2.50780 R32 2.79236 -0.00008 0.00000 -0.00023 -0.00023 2.79212 R33 2.05257 -0.00040 0.00000 -0.00112 -0.00112 2.05144 R34 2.58483 0.00005 0.00000 0.00011 0.00011 2.58494 R35 2.04171 -0.00027 0.00000 -0.00074 -0.00074 2.04096 R36 2.78647 0.00024 0.00000 0.00067 0.00067 2.78714 R37 2.64605 0.00040 0.00000 0.00090 0.00090 2.64696 R38 2.64557 0.00041 0.00000 0.00091 0.00091 2.64648 R39 2.61870 -0.00028 0.00000 -0.00058 -0.00058 2.61813 R40 2.05104 -0.00038 0.00000 -0.00106 -0.00106 2.04998 R41 2.64473 0.00022 0.00000 0.00047 0.00047 2.64519 R42 2.04958 -0.00026 0.00000 -0.00074 -0.00074 2.04884 R43 2.64322 0.00000 0.00000 -0.00001 -0.00001 2.64321 R44 2.71916 -0.00050 0.00000 -0.00125 -0.00125 2.71791 R45 2.62103 -0.00037 0.00000 -0.00080 -0.00080 2.62024 R46 2.04995 -0.00029 0.00000 -0.00081 -0.00081 2.04914 R47 2.04839 -0.00034 0.00000 -0.00096 -0.00096 2.04743 A1 1.55006 0.00070 0.00000 0.00250 0.00250 1.55255 A2 1.86897 0.00046 0.00000 0.00287 0.00287 1.87185 A3 1.79265 0.00055 0.00000 0.00351 0.00351 1.79616 A4 1.79222 0.00082 0.00000 0.00270 0.00270 1.79492 A5 1.90837 0.00048 0.00000 0.00138 0.00138 1.90975 A6 2.09352 0.00019 0.00000 0.00103 0.00103 2.09454 A7 2.28127 -0.00067 0.00000 -0.00240 -0.00240 2.27887 A8 1.95051 -0.00009 0.00000 0.00004 0.00004 1.95055 A9 2.00332 -0.00110 0.00000 -0.00448 -0.00448 1.99883 A10 2.15574 0.00070 0.00000 0.00317 0.00317 2.15892 A11 2.12413 0.00040 0.00000 0.00131 0.00131 2.12544 A12 1.92818 -0.00074 0.00000 -0.00309 -0.00309 1.92509 A13 2.21274 0.00066 0.00000 0.00335 0.00335 2.21610 A14 2.14217 0.00008 0.00000 -0.00023 -0.00023 2.14194 A15 1.92935 -0.00053 0.00000 -0.00235 -0.00235 1.92700 A16 1.88607 0.00015 0.00000 0.00084 0.00084 1.88691 A17 1.90034 0.00029 0.00000 0.00185 0.00184 1.90219 A18 1.95863 0.00022 0.00000 0.00113 0.00113 1.95976 A19 1.87485 -0.00000 0.00000 -0.00078 -0.00078 1.87407 A20 1.91404 -0.00012 0.00000 -0.00066 -0.00066 1.91338 A21 1.97470 0.00039 0.00000 0.00229 0.00229 1.97698 A22 2.01672 -0.00067 0.00000 -0.00493 -0.00493 2.01179 A23 1.99852 -0.00019 0.00000 0.00125 0.00125 1.99978 A24 2.12099 0.00033 0.00000 0.00152 0.00152 2.12251 A25 2.10537 -0.00009 0.00000 -0.00144 -0.00144 2.10393 A26 2.03939 -0.00012 0.00000 -0.00095 -0.00095 2.03845 A27 2.14309 0.00026 0.00000 0.00243 0.00243 2.14551 A28 1.94214 -0.00007 0.00000 -0.00028 -0.00028 1.94186 A29 2.07893 -0.00005 0.00000 -0.00171 -0.00171 2.07722 A30 2.10483 0.00017 0.00000 0.00115 0.00115 2.10598 A31 2.10247 0.00022 0.00000 0.00020 0.00021 2.10268 A32 2.08414 -0.00026 0.00000 -0.00104 -0.00104 2.08310 A33 2.09646 0.00004 0.00000 0.00085 0.00085 2.09731 A34 2.11409 -0.00016 0.00000 -0.00034 -0.00034 2.11375 A35 2.07521 -0.00009 0.00000 0.00001 0.00001 2.07522 A36 2.07644 0.00025 0.00000 0.00069 0.00069 2.07714 A37 2.00046 -0.00014 0.00000 -0.00031 -0.00031 2.00015 A38 2.07023 0.00009 0.00000 0.00091 0.00090 2.07113 A39 2.18678 0.00007 0.00000 0.00092 0.00091 2.18769 A40 2.18365 -0.00052 0.00000 -0.00167 -0.00166 2.18198 A41 2.06444 0.00027 0.00000 0.00121 0.00121 2.06565 A42 2.14292 -0.00053 0.00000 -0.00197 -0.00197 2.14095 A43 2.06275 0.00027 0.00000 0.00110 0.00109 2.06384 A44 2.18204 -0.00033 0.00000 -0.00055 -0.00055 2.18149 A45 2.03695 0.00008 0.00000 -0.00097 -0.00097 2.03598 A46 2.14188 -0.00064 0.00000 -0.00334 -0.00334 2.13855 A47 1.93932 0.00029 0.00000 0.00091 0.00091 1.94023 A48 1.94132 0.00028 0.00000 0.00203 0.00203 1.94334 A49 1.99478 -0.00047 0.00000 -0.00180 -0.00180 1.99298 A50 2.19252 -0.00001 0.00000 -0.00008 -0.00008 2.19244 A51 2.09583 0.00048 0.00000 0.00189 0.00189 2.09772 A52 1.93490 -0.00044 0.00000 -0.00206 -0.00207 1.93283 A53 2.10286 0.00008 0.00000 0.00016 0.00016 2.10303 A54 2.24541 0.00036 0.00000 0.00190 0.00190 2.24731 A55 1.99440 0.00030 0.00000 0.00140 0.00140 1.99579 A56 2.07696 0.00022 0.00000 0.00078 0.00078 2.07774 A57 2.21180 -0.00052 0.00000 -0.00216 -0.00216 2.20964 A58 2.11996 -0.00046 0.00000 -0.00190 -0.00190 2.11806 A59 2.08601 0.00019 0.00000 0.00068 0.00068 2.08669 A60 2.07721 0.00027 0.00000 0.00122 0.00122 2.07844 A61 2.10798 -0.00022 0.00000 -0.00082 -0.00082 2.10716 A62 2.09771 0.00026 0.00000 0.00137 0.00137 2.09908 A63 2.07745 -0.00004 0.00000 -0.00054 -0.00054 2.07690 A64 2.08988 -0.00033 0.00000 -0.00140 -0.00140 2.08849 A65 2.10499 -0.00008 0.00000 -0.00084 -0.00084 2.10415 A66 2.08830 0.00041 0.00000 0.00224 0.00223 2.09053 A67 2.09401 0.00074 0.00000 0.00299 0.00299 2.09700 A68 2.09308 -0.00032 0.00000 -0.00129 -0.00129 2.09179 A69 2.09610 -0.00042 0.00000 -0.00170 -0.00170 2.09440 A70 2.09197 -0.00045 0.00000 -0.00203 -0.00203 2.08993 A71 2.08737 0.00044 0.00000 0.00236 0.00236 2.08973 A72 2.10385 0.00001 0.00000 -0.00032 -0.00032 2.10353 A73 2.10531 -0.00001 0.00000 0.00003 0.00003 2.10533 A74 2.07364 0.00027 0.00000 0.00166 0.00166 2.07530 A75 2.10424 -0.00026 0.00000 -0.00169 -0.00169 2.10255 A76 3.14051 0.00002 0.00000 0.00145 0.00145 3.14196 A77 3.14166 0.00000 0.00000 0.00029 0.00029 3.14195 D1 0.01254 -0.00007 0.00000 -0.00398 -0.00398 0.00855 D2 -3.14067 -0.00005 0.00000 -0.00271 -0.00271 3.13981 D3 -0.01421 0.00008 0.00000 0.00434 0.00434 -0.00987 D4 3.12416 0.00004 0.00000 0.00246 0.00246 3.12662 D5 -0.86719 -0.00003 0.00000 0.00089 0.00089 -0.86629 D6 1.69092 0.00016 0.00000 -0.00021 -0.00020 1.69072 D7 2.91162 -0.00014 0.00000 -0.00137 -0.00137 2.91025 D8 -0.00814 0.00002 0.00000 0.00030 0.00030 -0.00784 D9 3.13378 0.00002 0.00000 0.00082 0.00082 3.13460 D10 0.00832 -0.00006 0.00000 -0.00245 -0.00245 0.00587 D11 -3.11897 -0.00012 0.00000 -0.00483 -0.00484 -3.12381 D12 0.00099 -0.00007 0.00000 -0.00333 -0.00334 -0.00235 D13 3.13513 -0.00006 0.00000 -0.00235 -0.00235 3.13278 D14 0.00454 0.00004 0.00000 0.00189 0.00189 0.00643 D15 -3.13737 0.00003 0.00000 0.00137 0.00137 -3.13600 D16 -0.00620 0.00009 0.00000 0.00383 0.00382 -0.00238 D17 3.12177 0.00015 0.00000 0.00613 0.00613 3.12790 D18 -3.13928 0.00007 0.00000 0.00267 0.00267 -3.13661 D19 -0.01130 0.00013 0.00000 0.00498 0.00498 -0.00633 D20 -0.87352 0.00009 0.00000 0.00481 0.00481 -0.86871 D21 -3.02313 0.00006 0.00000 0.00434 0.00434 -3.01879 D22 1.18213 -0.00004 0.00000 0.00361 0.00360 1.18573 D23 2.25880 0.00012 0.00000 0.00606 0.00606 2.26486 D24 0.10919 0.00008 0.00000 0.00559 0.00559 0.11478 D25 -1.96874 -0.00002 0.00000 0.00486 0.00486 -1.96388 D26 -0.00713 0.00005 0.00000 0.00245 0.00245 -0.00468 D27 -3.13781 0.00003 0.00000 0.00127 0.00126 -3.13655 D28 -0.00430 0.00002 0.00000 0.00104 0.00104 -0.00326 D29 -3.13788 -0.00001 0.00000 -0.00112 -0.00112 -3.13900 D30 1.18673 -0.00002 0.00000 0.00414 0.00414 1.19088 D31 -1.33230 0.00014 0.00000 0.00770 0.00770 -1.32460 D32 -2.63530 0.00006 0.00000 0.00777 0.00777 -2.62753 D33 -2.98955 -0.00005 0.00000 0.00435 0.00435 -2.98520 D34 0.77460 0.00012 0.00000 0.00791 0.00791 0.78251 D35 -0.52839 0.00004 0.00000 0.00797 0.00797 -0.52042 D36 -0.88449 -0.00007 0.00000 0.00370 0.00370 -0.88078 D37 2.87966 0.00009 0.00000 0.00726 0.00726 2.88693 D38 1.57667 0.00002 0.00000 0.00733 0.00733 1.58400 D39 -0.05037 0.00011 0.00000 0.00532 0.00532 -0.04505 D40 -2.56515 0.00002 0.00000 0.00337 0.00337 -2.56178 D41 2.45482 0.00030 0.00000 0.00413 0.00413 2.45894 D42 -0.05996 0.00021 0.00000 0.00217 0.00217 -0.05779 D43 0.07361 0.00014 0.00000 0.00271 0.00271 0.07632 D44 2.65577 0.00030 0.00000 0.00439 0.00439 2.66016 D45 -2.37896 -0.00016 0.00000 -0.00131 -0.00131 -2.38027 D46 0.20320 0.00000 0.00000 0.00037 0.00037 0.20357 D47 -2.89420 -0.00021 0.00000 -0.00217 -0.00217 -2.89637 D48 0.26344 -0.00023 0.00000 -0.00350 -0.00350 0.25995 D49 -0.31023 -0.00001 0.00000 0.00055 0.00055 -0.30968 D50 2.84741 -0.00004 0.00000 -0.00077 -0.00077 2.84663 D51 2.26173 0.00011 0.00000 -0.00036 -0.00036 2.26137 D52 -0.86381 0.00009 0.00000 -0.00169 -0.00169 -0.86550 D53 0.11407 0.00005 0.00000 0.00007 0.00007 0.11413 D54 3.08753 0.00005 0.00000 0.00196 0.00196 3.08949 D55 -2.43118 -0.00001 0.00000 -0.00152 -0.00152 -2.43270 D56 0.54228 -0.00001 0.00000 0.00038 0.00038 0.54266 D57 1.28966 -0.00005 0.00000 0.00049 0.00049 1.29015 D58 -2.02006 -0.00005 0.00000 0.00238 0.00238 -2.01768 D59 -0.18528 -0.00012 0.00000 -0.00134 -0.00133 -0.18662 D60 -2.54486 -0.00020 0.00000 -0.00194 -0.00194 -2.54680 D61 2.33284 -0.00007 0.00000 -0.00293 -0.00293 2.32991 D62 -0.02674 -0.00015 0.00000 -0.00354 -0.00354 -0.03028 D63 3.14098 -0.00012 0.00000 -0.00324 -0.00324 3.13774 D64 -0.20241 -0.00010 0.00000 -0.00117 -0.00117 -0.20357 D65 -0.01677 -0.00010 0.00000 -0.00192 -0.00192 -0.01869 D66 2.92302 -0.00008 0.00000 0.00015 0.00015 2.92318 D67 -2.81885 0.00002 0.00000 0.00268 0.00268 -2.81616 D68 0.55155 -0.00010 0.00000 -0.00411 -0.00411 0.54744 D69 0.52000 0.00000 0.00000 0.00070 0.00070 0.52070 D70 -2.39279 -0.00011 0.00000 -0.00609 -0.00610 -2.39888 D71 -0.28939 0.00005 0.00000 0.00032 0.00032 -0.28907 D72 2.60576 0.00017 0.00000 0.00762 0.00762 2.61339 D73 2.71296 0.00006 0.00000 0.00159 0.00159 2.71456 D74 -0.25244 -0.00003 0.00000 -0.00074 -0.00074 -0.25318 D75 -0.15496 0.00009 0.00000 -0.00078 -0.00078 -0.15574 D76 2.97440 0.00010 0.00000 0.00054 0.00055 2.97494 D77 1.16137 -0.00011 0.00000 -0.00178 -0.00178 1.15959 D78 -1.99245 -0.00009 0.00000 -0.00046 -0.00046 -1.99291 D79 -2.76300 -0.00003 0.00000 -0.00161 -0.00161 -2.76461 D80 0.36636 -0.00001 0.00000 -0.00029 -0.00029 0.36607 D81 0.01368 -0.00007 0.00000 -0.00404 -0.00403 0.00965 D82 -3.13666 -0.00004 0.00000 -0.00166 -0.00166 -3.13832 D83 -3.12435 -0.00004 0.00000 -0.00196 -0.00196 -3.12630 D84 0.00850 0.00000 0.00000 0.00042 0.00042 0.00891 D85 -3.01496 0.00003 0.00000 0.00205 0.00205 -3.01291 D86 0.12742 0.00003 0.00000 0.00187 0.00187 0.12930 D87 0.13575 -0.00001 0.00000 -0.00043 -0.00042 0.13533 D88 -3.00505 -0.00001 0.00000 -0.00060 -0.00060 -3.00565 D89 -3.13436 0.00001 0.00000 0.00050 0.00050 -3.13385 D90 0.01771 -0.00000 0.00000 -0.00022 -0.00022 0.01749 D91 0.00645 0.00001 0.00000 0.00068 0.00068 0.00713 D92 -3.12466 -0.00000 0.00000 -0.00005 -0.00005 -3.12471 D93 3.13556 -0.00001 0.00000 -0.00029 -0.00029 3.13527 D94 -0.00505 -0.00000 0.00000 -0.00012 -0.00012 -0.00518 D95 -0.00527 -0.00001 0.00000 -0.00046 -0.00046 -0.00573 D96 3.13731 -0.00001 0.00000 -0.00029 -0.00029 3.13701 D97 -0.00340 -0.00000 0.00000 -0.00019 -0.00019 -0.00358 D98 -3.13982 -0.00002 0.00000 -0.00073 -0.00073 -3.14055 D99 3.12784 0.00001 0.00000 0.00054 0.00054 3.12838 D100 -0.00858 0.00000 0.00000 -0.00000 -0.00000 -0.00858 D101 -0.00091 -0.00001 0.00000 -0.00053 -0.00053 -0.00145 D102 -3.14020 0.00000 0.00000 0.00015 0.00015 -3.14005 D103 3.13556 0.00000 0.00000 -0.00000 -0.00000 3.13556 D104 -0.00373 0.00001 0.00000 0.00068 0.00068 -0.00305 D105 0.00208 0.00002 0.00000 0.00075 0.00075 0.00283 D106 -3.14061 0.00001 0.00000 0.00052 0.00052 -3.14009 D107 3.14136 0.00000 0.00000 0.00007 0.00007 3.14143 D108 -0.00133 -0.00000 0.00000 -0.00016 -0.00016 -0.00149 D109 0.00106 -0.00001 0.00000 -0.00025 -0.00025 0.00080 D110 -3.14154 -0.00001 0.00000 -0.00042 -0.00042 3.14123 D111 -3.13943 -0.00000 0.00000 -0.00003 -0.00003 -3.13945 D112 0.00117 -0.00000 0.00000 -0.00019 -0.00019 0.00098 Item Value Threshold Converged? Maximum Force 0.003442 0.000002 NO RMS Force 0.000399 0.000001 NO Maximum Displacement 0.045087 0.000006 NO RMS Displacement 0.008032 0.000004 NO Predicted change in Energy=-6.046653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.564799 5.343675 7.254631 2 9 0 -1.133834 7.962379 3.811020 3 9 0 3.864011 9.622701 3.805446 4 8 0 3.096827 5.646044 4.899334 5 1 0 3.287250 5.387989 3.975026 6 7 0 5.311071 7.388590 0.968601 7 7 0 4.438689 5.988859 2.499675 8 7 0 4.975168 7.071850 3.104514 9 7 0 2.029702 7.555251 8.472333 10 7 0 -0.310558 9.364978 15.491491 11 6 0 4.660760 6.227432 1.219489 12 6 0 5.487990 7.894165 2.174943 13 6 0 4.923067 7.196588 4.551982 14 6 0 3.512643 6.953434 5.053298 15 6 0 2.400392 8.024045 4.902698 16 6 0 1.041011 7.533653 4.554839 17 6 0 0.093627 8.390942 4.131932 18 6 0 0.328134 9.824310 4.261641 19 6 0 1.616328 10.187355 4.192572 20 6 0 2.648001 9.364686 4.333938 21 6 0 3.031059 7.609137 6.281964 22 6 0 2.249102 6.945720 7.345690 23 6 0 0.945260 5.552257 8.839974 24 6 0 1.291158 6.778461 9.337868 25 6 0 0.945978 7.317306 10.666702 26 6 0 0.331671 6.518845 11.639877 27 6 0 0.004759 7.040904 12.880872 28 6 0 0.295193 8.379894 13.167451 29 6 0 0.913878 9.185845 12.206148 30 6 0 1.235529 8.654291 10.966564 31 6 0 -0.040681 8.925530 14.455104 32 1 0 4.342812 5.540048 0.449185 33 1 0 5.960217 8.833605 2.422860 34 1 0 0.814397 6.479697 4.657880 35 1 0 -0.486614 10.457372 4.607174 36 1 0 3.650848 8.404252 6.684617 37 1 0 0.364291 4.771589 9.308481 38 1 0 0.112984 5.476519 11.433647 39 1 0 -0.469813 6.420074 13.632431 40 1 0 1.137046 10.221829 12.435844 41 1 0 1.714620 9.268084 10.213169 42 1 0 5.291387 8.184176 4.819679 43 1 0 5.564841 6.431638 4.998416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.098891 0.000000 3 F 5.957627 5.266418 0.000000 4 O 2.825944 4.944525 4.195112 0.000000 5 H 3.704674 5.118629 4.277172 0.978365 0.000000 6 N 7.598052 7.067205 3.890106 4.836321 4.139667 7 N 5.593309 6.055363 3.903857 2.770646 1.965583 8 N 5.642754 6.213864 2.869288 2.963523 2.538158 9 N 2.567100 5.648146 5.423916 4.189290 5.148225 10 N 9.355945 11.793154 12.411974 11.731775 12.703922 11 C 6.840244 6.580532 4.341640 4.040440 3.191266 12 C 6.906493 6.821287 2.878139 4.265444 3.790048 13 C 4.692075 6.149920 2.750444 2.420743 2.505955 14 C 3.351311 4.914364 2.967420 1.380535 1.914181 15 C 3.662538 3.699503 2.429371 2.477887 2.931874 16 C 3.515570 2.338168 3.590966 2.812138 3.160007 17 C 4.604502 1.339147 3.979902 4.140360 4.386522 18 C 5.528420 2.409813 3.570881 5.052744 5.340362 19 C 5.730628 3.558019 2.349634 4.828550 5.086573 20 C 5.086482 4.067209 1.350761 3.788062 4.043708 21 C 2.868504 4.855583 3.298696 2.402025 3.212646 22 C 1.744452 4.997174 4.723080 2.896974 3.855601 23 C 1.714832 5.951613 7.101696 4.490732 5.401816 24 C 2.544282 6.150471 6.731787 4.923758 5.888792 25 C 3.990036 7.193199 7.804267 6.378228 7.347268 26 C 4.704468 8.094597 9.137267 7.337765 8.292420 27 C 6.080206 9.187368 10.194256 8.672454 9.634364 28 C 6.766976 9.474135 10.095948 9.147942 10.119515 29 C 6.301071 8.727438 8.914366 8.407436 9.370591 30 C 4.984681 7.569309 7.689496 7.023195 7.984979 31 C 8.200858 10.743331 11.364324 10.578834 11.550816 32 H 7.353231 6.867552 5.306769 4.622504 3.683597 33 H 7.405762 7.280906 2.632166 4.948987 4.628849 34 H 2.932023 2.590584 4.461532 2.441877 2.788031 35 H 6.112874 2.697731 4.501931 6.006271 6.351402 36 H 3.747485 5.598750 3.133637 3.331950 4.070864 37 H 2.446795 6.530513 8.128021 5.260418 6.113050 38 H 4.426014 8.114093 9.457826 7.185354 8.106469 39 H 6.780459 9.963922 11.207519 9.465043 10.413750 40 H 7.129119 9.200522 9.070780 9.032028 9.978719 41 H 4.916948 7.127838 6.767905 6.577729 7.512838 42 H 5.280615 6.507693 2.266148 3.356271 3.542410 43 H 4.719587 6.973186 3.807740 2.591924 2.706280 6 7 8 9 10 6 N 0.000000 7 N 2.250440 0.000000 8 N 2.185241 1.351484 0.000000 9 N 8.191529 6.627929 6.141899 0.000000 10 N 15.697871 14.238708 13.661425 7.617120 0.000000 11 C 1.354303 1.321025 2.089310 7.828749 15.435292 12 C 1.319912 2.199243 1.342866 7.192477 14.598523 13 C 3.609436 2.430061 1.453766 4.885627 12.319319 14 C 4.484245 2.882526 2.439418 3.775063 11.374897 15 C 4.934874 3.751154 3.281709 3.619319 11.012261 16 C 5.578132 4.260786 4.218328 4.040387 11.170982 17 C 6.183291 5.226263 5.159945 4.825541 11.408404 18 C 6.450311 5.891678 5.523577 5.076799 11.257373 19 C 5.646079 5.334697 4.708720 5.041349 11.491508 20 C 4.724658 4.238784 3.490599 4.558800 11.543139 21 C 5.786097 4.348843 3.763566 2.409011 9.953128 22 C 7.087951 5.403123 5.043305 1.299610 8.874612 23 C 9.186453 7.252176 7.172504 2.307197 7.768951 24 C 9.304654 7.569102 7.246565 1.377679 6.864593 25 C 10.635425 8.981321 8.572123 2.458928 5.389845 26 C 11.807922 10.034529 9.732436 3.740426 4.831962 27 C 13.045307 11.337362 10.967365 4.878541 3.509427 28 C 13.227005 11.691324 11.174786 5.072740 2.595860 29 C 12.200323 10.810209 10.188365 4.224367 3.510671 30 C 10.870663 9.436788 8.848777 2.838977 4.834297 31 C 14.590723 13.100422 12.547141 6.477476 1.157604 32 H 2.150447 2.101222 3.130026 8.589669 16.203546 33 H 2.150425 3.227000 2.130435 7.326613 14.504968 34 H 5.887015 4.246677 4.480581 4.145338 11.267541 35 H 7.501319 6.976229 6.599303 5.449184 10.940415 36 H 6.038274 4.895769 4.043051 2.558289 9.704471 37 H 10.043551 8.027597 8.064775 3.349852 7.732028 38 H 11.840326 9.939320 9.775499 4.094425 5.636097 39 H 13.954542 12.174465 11.870538 5.844897 3.486248 40 H 12.527864 11.293641 10.570112 4.859722 3.488084 41 H 10.095989 8.813164 8.123275 2.462435 5.654327 42 H 3.932447 3.305893 2.068587 4.937208 12.110477 43 H 4.149646 2.776325 2.084335 5.082107 12.378587 11 12 13 14 15 11 C 0.000000 12 C 2.091698 0.000000 13 C 3.480456 2.540878 0.000000 14 C 4.067351 3.615507 1.516489 0.000000 15 C 4.680076 4.121987 2.677980 1.551126 0.000000 16 C 5.092480 5.056628 3.896663 2.587292 1.486407 17 C 5.832821 5.759838 4.992636 3.821651 2.459646 18 C 6.400303 5.891000 5.301192 4.360017 2.818894 19 C 5.812812 4.931461 4.473073 3.846441 2.408100 20 C 4.857299 3.858656 3.150257 2.660680 1.477199 21 C 5.494879 4.794306 2.596677 1.473598 1.572344 22 C 6.622868 6.174671 3.875285 2.617568 2.674674 23 C 8.504857 8.399021 6.075661 4.784733 4.871271 24 C 8.807152 8.376495 6.022483 4.829405 4.738418 25 C 10.209665 9.647414 7.295314 6.183080 5.986529 26 C 11.287623 10.865730 8.472220 7.327379 7.206581 27 C 12.582843 12.058639 9.673903 8.578101 8.387900 28 C 12.901359 12.167016 9.851078 8.844561 8.536078 29 C 11.979065 11.100270 8.866623 7.930984 7.543201 30 C 10.612602 9.795602 7.541201 6.560860 6.206818 31 C 14.302614 13.506748 11.211595 10.242521 9.900503 32 H 1.080257 3.135528 4.462484 4.887197 5.456832 33 H 3.151005 1.080283 2.879004 4.055227 4.413314 34 H 5.165335 5.477970 4.172088 2.767907 2.227179 35 H 7.474240 6.941301 6.316677 5.335791 3.787244 36 H 5.968760 4.896166 2.761364 2.187505 2.209849 37 H 9.274207 9.321487 7.020495 5.725308 5.842525 38 H 11.206033 10.975395 8.570464 7.378877 7.373969 39 H 13.432834 12.997784 10.589650 9.473434 9.328399 40 H 12.416859 11.385728 9.254260 8.415929 7.948244 41 H 9.940402 8.985491 6.828929 5.934203 5.497182 42 H 4.145830 2.667843 1.087497 2.175600 2.896617 43 H 3.890932 3.180706 1.093767 2.118206 3.543820 16 17 18 19 20 16 C 0.000000 17 C 1.345857 0.000000 18 C 2.416872 1.458205 0.000000 19 C 2.739409 2.355716 1.340156 0.000000 20 C 2.446200 2.741132 2.366065 1.327071 0.000000 21 C 2.636086 3.723220 4.036645 3.607525 2.650187 22 C 3.097418 4.130736 4.635489 4.566263 3.883448 23 C 4.722021 5.563189 6.292250 6.597940 6.143150 24 C 4.848737 5.579959 5.997724 6.180644 5.793867 25 C 6.116429 6.677006 6.905911 7.113431 6.869683 26 C 7.192410 7.741489 8.084830 8.400635 8.175631 27 C 8.404727 8.852934 9.063281 9.379971 9.243201 28 C 8.686164 9.037774 9.022243 9.249906 9.194372 29 C 7.828692 8.154609 7.991615 8.106408 8.062931 30 C 6.511826 6.934370 6.866462 6.955736 6.818465 31 C 10.055974 10.337877 10.239654 10.471745 10.481406 32 H 5.633182 6.304427 7.000526 6.560802 5.708900 33 H 5.516683 6.126480 6.006911 4.881996 3.860705 34 H 1.082957 2.109263 3.402925 3.821824 3.433686 35 H 3.299168 2.198333 1.088106 2.160363 3.330830 36 H 3.479245 4.378379 4.350610 3.678181 2.730170 37 H 5.539319 6.322154 7.141561 7.554512 7.145484 38 H 7.239547 7.861888 8.389711 8.768420 8.482336 39 H 9.269591 9.719119 10.001862 10.375709 10.239799 40 H 8.327410 8.567136 8.223743 8.257265 8.286046 41 H 5.956400 6.354403 6.136156 6.091166 5.953645 42 H 4.308018 5.247138 5.256932 4.232263 2.935480 43 H 4.677203 5.875699 6.283006 5.508679 4.189541 21 22 23 24 25 21 C 0.000000 22 C 1.477529 0.000000 23 C 3.889052 2.423763 0.000000 24 C 3.613284 2.216845 1.367889 0.000000 25 C 4.864016 3.586826 2.540145 1.474891 0.000000 26 C 6.097759 4.722161 3.024937 2.507442 1.400708 27 C 7.281961 5.973639 4.407887 3.778436 2.421744 28 C 7.449091 6.306148 5.210103 4.268751 2.793986 29 C 6.485708 5.515889 4.953289 3.763624 2.421231 30 C 5.124622 4.130045 3.772169 2.484851 1.400459 31 C 8.829988 7.726999 6.624254 5.706996 4.232242 32 H 6.326384 7.343114 9.052560 9.479185 10.913055 33 H 4.997197 6.447538 8.780455 8.593082 9.767429 34 H 2.971005 3.082187 4.285694 4.713687 6.068347 35 H 4.826116 5.226405 6.635286 6.250946 6.973537 36 H 1.085576 2.128198 4.483262 3.905262 4.935055 37 H 4.931849 3.483088 1.080031 2.210765 2.943433 38 H 6.293096 4.840758 2.724989 2.734125 2.161153 39 H 8.227961 6.869637 5.071803 4.655399 3.406618 40 H 6.948646 6.154610 5.896776 4.634435 3.406263 41 H 4.465365 3.728468 4.035462 2.672769 2.145235 42 H 2.752823 4.143671 6.479089 6.196120 7.336329 43 H 3.074743 4.094887 6.072182 6.100450 7.365308 26 27 28 29 30 26 C 0.000000 27 C 1.385454 0.000000 28 C 2.407968 1.399776 0.000000 29 C 2.787922 2.425391 1.398725 0.000000 30 C 2.414630 2.789693 2.409030 1.386570 0.000000 31 C 3.722402 2.456031 1.438256 2.456980 3.724539 32 H 11.928072 13.252098 13.645594 12.777934 11.400394 33 H 11.045001 12.167632 12.155023 11.013733 9.764718 34 H 6.998774 8.281790 8.734593 8.019319 6.686232 35 H 8.101883 8.964808 8.843386 7.830872 6.830719 36 H 6.255101 7.317531 7.299873 6.212020 4.922535 37 H 2.913654 4.247473 5.283586 5.308877 4.310878 38 H 1.084803 2.133886 3.386570 3.872632 3.402426 39 H 2.149978 1.084200 2.154608 3.405639 3.873857 40 H 3.872245 3.405644 2.153298 1.084356 2.150734 41 H 3.392102 3.873060 3.395797 2.149399 1.083455 42 H 8.595767 9.707644 9.730651 8.644412 7.379377 43 H 8.455925 9.665341 9.914535 9.009356 7.700774 31 32 33 34 35 31 C 0.000000 32 H 15.061284 0.000000 33 H 13.445970 4.166403 0.000000 34 H 10.134044 5.571873 6.084050 0.000000 35 H 9.976328 8.049367 6.997819 4.185344 0.000000 36 H 8.618560 6.896600 4.866221 3.982088 5.064550 37 H 6.626232 9.741986 9.758388 4.974768 7.426605 38 H 4.587863 11.770892 11.254086 6.885446 8.471668 39 H 2.671752 14.061785 13.146288 9.066163 9.887130 40 H 2.672984 13.261825 11.200446 8.637382 7.998739 41 H 4.603524 10.776875 8.882723 6.280663 6.138975 42 H 11.037299 5.195423 2.571737 4.793211 6.212719 43 H 11.272547 4.794141 3.543904 4.762876 7.278716 36 37 38 39 40 36 H 0.000000 37 H 5.557190 0.000000 38 H 6.606163 2.253090 0.000000 39 H 8.317988 4.702103 2.462640 0.000000 40 H 6.534477 6.331087 4.956921 4.297344 0.000000 41 H 4.116535 4.781246 4.293107 4.957244 2.486666 42 H 2.493552 7.488082 8.825636 10.675584 8.911596 43 H 3.224569 6.955439 8.488062 10.533916 9.449140 41 42 43 41 H 0.000000 42 H 6.561849 0.000000 43 H 7.075540 1.782726 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248274 0.0636114 0.0616865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.1040013958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.008213 -0.005229 0.003372 Rot= 1.000000 0.000123 -0.000054 -0.000369 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= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1265 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2470 2403. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21260837 A.U. after 11 cycles NFock= 11 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 0.000245214 -0.000247507 0.000042714 2 9 -0.000308423 -0.000167065 0.000003916 3 9 -0.000120044 -0.000207590 0.000233846 4 8 0.000320714 0.000023457 -0.000179439 5 1 -0.000161979 0.000232346 0.000320940 6 7 0.000332283 0.000299621 -0.000728122 7 7 -0.000318809 0.000085932 0.000754806 8 7 0.000066048 -0.000865627 -0.000690445 9 7 -0.000038662 0.000039650 0.000345305 10 7 -0.000031824 -0.000019918 0.000043274 11 6 0.000466698 0.000722934 0.000680768 12 6 -0.000475753 -0.000383870 -0.000105854 13 6 -0.000301476 0.000165637 -0.000197034 14 6 0.000112960 -0.000596491 0.000076705 15 6 -0.000065155 0.000819216 -0.000408904 16 6 -0.000114694 -0.000252051 -0.000030992 17 6 0.000512169 0.000428078 0.000149014 18 6 -0.000329943 -0.000494571 -0.000135951 19 6 0.000134477 0.000835137 0.000040447 20 6 0.000200981 -0.000700445 0.000073832 21 6 0.000010825 -0.000257390 0.000308820 22 6 -0.000363883 -0.000152631 -0.000099901 23 6 -0.000144960 0.000214745 -0.000122291 24 6 0.000300854 0.000088121 -0.000101358 25 6 0.000042514 0.000195424 0.000058982 26 6 0.000043338 -0.000057027 -0.000166981 27 6 -0.000045371 0.000127337 0.000190776 28 6 0.000026304 -0.000168227 -0.000163595 29 6 -0.000076045 0.000130171 0.000243729 30 6 -0.000022330 -0.000300629 -0.000186346 31 6 0.000024858 0.000109224 0.000056450 32 1 0.000036382 0.000067312 0.000052949 33 1 -0.000005408 -0.000026707 -0.000059428 34 1 0.000001906 0.000064454 -0.000065827 35 1 0.000033562 0.000015459 -0.000035758 36 1 0.000009154 0.000005388 -0.000067769 37 1 0.000001584 -0.000005621 -0.000102238 38 1 0.000014628 0.000017578 0.000007931 39 1 0.000013722 0.000019501 -0.000010365 40 1 -0.000007956 -0.000035187 -0.000006460 41 1 0.000015921 0.000009695 -0.000027852 42 1 -0.000077614 0.000179130 -0.000035250 43 1 0.000043231 0.000043009 0.000042954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865627 RMS 0.000272693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901858 RMS 0.000171270 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= -4.64D-05 DEPred=-6.05D-05 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 5.0454D-01 1.1357D-01 Trust test= 7.68D-01 RLast= 3.79D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00577 0.00975 0.01063 0.01102 0.01205 Eigenvalues --- 0.01431 0.01553 0.01574 0.01575 0.01636 Eigenvalues --- 0.01741 0.01761 0.01786 0.01898 0.01944 Eigenvalues --- 0.02021 0.02091 0.02100 0.02101 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02183 0.02206 Eigenvalues --- 0.02210 0.02213 0.02320 0.02379 0.02476 Eigenvalues --- 0.02493 0.02522 0.02560 0.02568 0.02590 Eigenvalues --- 0.02757 0.02846 0.04564 0.04578 0.04852 Eigenvalues --- 0.05649 0.09150 0.09215 0.11213 0.12635 Eigenvalues --- 0.14793 0.15659 0.15869 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16086 0.17813 0.20014 0.20483 0.21791 Eigenvalues --- 0.22011 0.22340 0.22667 0.22923 0.23160 Eigenvalues --- 0.23548 0.23822 0.23909 0.24405 0.24532 Eigenvalues --- 0.24640 0.24908 0.24982 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.29561 0.30416 0.30621 Eigenvalues --- 0.30780 0.32205 0.33352 0.33725 0.34365 Eigenvalues --- 0.34842 0.34913 0.35086 0.35163 0.35241 Eigenvalues --- 0.35310 0.35396 0.35437 0.35511 0.35615 Eigenvalues --- 0.35796 0.35922 0.35935 0.36042 0.37757 Eigenvalues --- 0.39838 0.41847 0.42454 0.45013 0.45713 Eigenvalues --- 0.45808 0.46696 0.47853 0.48240 0.48354 Eigenvalues --- 0.49227 0.49607 0.52223 0.52562 0.54600 Eigenvalues --- 0.55314 0.55359 0.57296 0.58911 0.60379 Eigenvalues --- 0.62427 0.64496 1.29456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.63712368D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54052 0.45948 Iteration 1 RMS(Cart)= 0.00897675 RMS(Int)= 0.00002476 Iteration 2 RMS(Cart)= 0.00005477 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29654 -0.00003 0.00005 -0.00013 -0.00008 3.29646 R2 3.24056 -0.00001 0.00024 -0.00041 -0.00017 3.24039 R3 2.53062 0.00033 -0.00093 0.00192 0.00099 2.53161 R4 2.55257 -0.00024 0.00056 -0.00122 -0.00067 2.55190 R5 1.84884 -0.00040 0.00310 -0.00548 -0.00238 1.84647 R6 2.60883 -0.00030 0.00027 -0.00092 -0.00065 2.60818 R7 2.55926 -0.00007 -0.00087 0.00129 0.00041 2.55967 R8 2.49427 -0.00028 -0.00142 0.00187 0.00045 2.49472 R9 2.55394 -0.00090 -0.00013 -0.00117 -0.00129 2.55264 R10 2.49638 0.00020 0.00017 0.00000 0.00017 2.49655 R11 2.53765 0.00012 0.00089 -0.00124 -0.00035 2.53730 R12 2.74722 0.00011 -0.00040 0.00085 0.00045 2.74767 R13 2.45591 0.00016 -0.00041 0.00084 0.00043 2.45634 R14 2.60344 -0.00033 -0.00077 0.00066 -0.00011 2.60332 R15 2.18755 0.00004 -0.00018 0.00030 0.00012 2.18768 R16 2.04139 -0.00009 0.00029 -0.00065 -0.00036 2.04103 R17 2.04144 -0.00004 0.00036 -0.00065 -0.00029 2.04114 R18 2.86575 -0.00008 0.00015 -0.00046 -0.00030 2.86544 R19 2.05507 0.00013 0.00053 -0.00053 -0.00001 2.05507 R20 2.06692 0.00001 0.00063 -0.00095 -0.00032 2.06660 R21 2.93120 -0.00001 -0.00078 0.00155 0.00076 2.93197 R22 2.78470 0.00011 0.00054 -0.00080 -0.00026 2.78444 R23 2.80890 -0.00003 0.00060 -0.00110 -0.00049 2.80841 R24 2.79150 -0.00051 0.00056 -0.00217 -0.00161 2.78989 R25 2.97130 0.00026 -0.00012 0.00091 0.00079 2.97209 R26 2.54330 -0.00004 0.00004 -0.00011 -0.00007 2.54324 R27 2.04649 -0.00007 0.00023 -0.00052 -0.00029 2.04620 R28 2.75561 -0.00013 0.00047 -0.00093 -0.00046 2.75515 R29 2.53253 0.00034 -0.00077 0.00174 0.00097 2.53350 R30 2.05622 -0.00003 0.00036 -0.00063 -0.00027 2.05595 R31 2.50780 0.00039 -0.00081 0.00179 0.00098 2.50878 R32 2.79212 0.00002 0.00011 -0.00013 -0.00002 2.79210 R33 2.05144 -0.00002 0.00052 -0.00085 -0.00033 2.05111 R34 2.58494 0.00007 -0.00005 0.00017 0.00012 2.58506 R35 2.04096 -0.00004 0.00034 -0.00063 -0.00028 2.04068 R36 2.78714 0.00005 -0.00031 0.00060 0.00029 2.78743 R37 2.64696 -0.00001 -0.00041 0.00063 0.00021 2.64717 R38 2.64648 -0.00019 -0.00042 0.00031 -0.00011 2.64638 R39 2.61813 0.00019 0.00026 -0.00010 0.00017 2.61830 R40 2.04998 -0.00002 0.00049 -0.00081 -0.00033 2.04966 R41 2.64519 -0.00009 -0.00021 0.00018 -0.00004 2.64516 R42 2.04884 -0.00002 0.00034 -0.00059 -0.00025 2.04859 R43 2.64321 -0.00006 0.00001 -0.00011 -0.00011 2.64310 R44 2.71791 0.00013 0.00057 -0.00064 -0.00007 2.71784 R45 2.62024 0.00022 0.00037 -0.00021 0.00016 2.62040 R46 2.04914 -0.00004 0.00037 -0.00066 -0.00029 2.04884 R47 2.04743 0.00003 0.00044 -0.00061 -0.00017 2.04726 A1 1.55255 -0.00020 -0.00115 0.00116 0.00001 1.55256 A2 1.87185 -0.00017 -0.00132 0.00120 -0.00013 1.87172 A3 1.79616 -0.00083 -0.00161 -0.00019 -0.00181 1.79435 A4 1.79492 -0.00056 -0.00124 -0.00007 -0.00131 1.79361 A5 1.90975 0.00025 -0.00063 0.00163 0.00099 1.91074 A6 2.09454 -0.00016 -0.00047 0.00031 -0.00016 2.09438 A7 2.27887 -0.00009 0.00110 -0.00195 -0.00084 2.27803 A8 1.95055 -0.00009 -0.00002 -0.00028 -0.00030 1.95025 A9 1.99883 0.00078 0.00206 -0.00038 0.00168 2.00051 A10 2.15892 -0.00041 -0.00146 0.00077 -0.00068 2.15823 A11 2.12544 -0.00037 -0.00060 -0.00039 -0.00100 2.12444 A12 1.92509 0.00037 0.00142 -0.00098 0.00044 1.92553 A13 2.21610 -0.00023 -0.00154 0.00154 -0.00001 2.21609 A14 2.14194 -0.00013 0.00011 -0.00050 -0.00040 2.14154 A15 1.92700 0.00019 0.00108 -0.00097 0.00011 1.92711 A16 1.88691 0.00000 -0.00039 0.00096 0.00057 1.88748 A17 1.90219 -0.00011 -0.00085 0.00065 -0.00020 1.90199 A18 1.95976 -0.00011 -0.00052 0.00032 -0.00020 1.95957 A19 1.87407 -0.00002 0.00036 -0.00065 -0.00029 1.87378 A20 1.91338 0.00005 0.00030 -0.00031 -0.00001 1.91337 A21 1.97698 0.00011 -0.00105 0.00217 0.00112 1.97810 A22 2.01179 0.00031 0.00227 -0.00176 0.00051 2.01230 A23 1.99978 -0.00004 -0.00058 0.00005 -0.00053 1.99925 A24 2.12251 -0.00048 -0.00070 -0.00238 -0.00308 2.11943 A25 2.10393 -0.00001 0.00066 0.00064 0.00130 2.10523 A26 2.03845 0.00012 0.00044 -0.00009 0.00035 2.03879 A27 2.14551 -0.00024 -0.00111 0.00027 -0.00085 2.14466 A28 1.94186 0.00011 0.00013 0.00028 0.00041 1.94227 A29 2.07722 0.00003 0.00078 0.00006 0.00085 2.07807 A30 2.10598 -0.00011 -0.00053 -0.00024 -0.00077 2.10521 A31 2.10268 -0.00017 -0.00009 -0.00055 -0.00064 2.10204 A32 2.08310 0.00012 0.00048 -0.00023 0.00024 2.08334 A33 2.09731 0.00006 -0.00039 0.00080 0.00041 2.09773 A34 2.11375 -0.00018 0.00016 -0.00096 -0.00080 2.11295 A35 2.07522 -0.00002 -0.00000 -0.00016 -0.00017 2.07505 A36 2.07714 0.00020 -0.00032 0.00131 0.00099 2.07812 A37 2.00015 0.00010 0.00014 0.00048 0.00062 2.00077 A38 2.07113 -0.00002 -0.00042 0.00034 -0.00007 2.07107 A39 2.18769 -0.00009 -0.00042 -0.00001 -0.00042 2.18726 A40 2.18198 -0.00051 0.00076 -0.00260 -0.00184 2.18014 A41 2.06565 -0.00043 -0.00055 -0.00036 -0.00092 2.06473 A42 2.14095 0.00012 0.00091 -0.00084 0.00007 2.14102 A43 2.06384 0.00032 -0.00050 0.00188 0.00138 2.06522 A44 2.18149 0.00019 0.00025 0.00007 0.00032 2.18182 A45 2.03598 -0.00019 0.00044 -0.00080 -0.00035 2.03563 A46 2.13855 0.00033 0.00153 -0.00189 -0.00036 2.13819 A47 1.94023 -0.00032 -0.00042 -0.00037 -0.00079 1.93945 A48 1.94334 0.00001 -0.00093 0.00146 0.00052 1.94387 A49 1.99298 0.00016 0.00083 -0.00075 0.00007 1.99305 A50 2.19244 0.00005 0.00004 0.00009 0.00013 2.19257 A51 2.09772 -0.00021 -0.00087 0.00064 -0.00023 2.09749 A52 1.93283 0.00015 0.00095 -0.00101 -0.00006 1.93277 A53 2.10303 -0.00016 -0.00007 -0.00056 -0.00063 2.10239 A54 2.24731 0.00001 -0.00087 0.00158 0.00071 2.24802 A55 1.99579 -0.00003 -0.00064 0.00083 0.00019 1.99598 A56 2.07774 -0.00006 -0.00036 0.00040 0.00004 2.07778 A57 2.20964 0.00009 0.00099 -0.00124 -0.00025 2.20939 A58 2.11806 0.00005 0.00087 -0.00120 -0.00033 2.11773 A59 2.08669 -0.00004 -0.00031 0.00038 0.00006 2.08675 A60 2.07844 -0.00001 -0.00056 0.00083 0.00026 2.07870 A61 2.10716 0.00000 0.00037 -0.00057 -0.00020 2.10696 A62 2.09908 -0.00000 -0.00063 0.00098 0.00035 2.09943 A63 2.07690 -0.00000 0.00025 -0.00040 -0.00015 2.07676 A64 2.08849 -0.00001 0.00064 -0.00102 -0.00038 2.08811 A65 2.10415 0.00001 0.00038 -0.00054 -0.00016 2.10400 A66 2.09053 -0.00001 -0.00103 0.00157 0.00054 2.09107 A67 2.09700 0.00001 -0.00137 0.00218 0.00080 2.09780 A68 2.09179 0.00002 0.00059 -0.00085 -0.00026 2.09152 A69 2.09440 -0.00003 0.00078 -0.00132 -0.00054 2.09386 A70 2.08993 -0.00002 0.00093 -0.00154 -0.00060 2.08933 A71 2.08973 0.00001 -0.00108 0.00173 0.00065 2.09037 A72 2.10353 0.00001 0.00015 -0.00019 -0.00004 2.10349 A73 2.10533 0.00003 -0.00001 0.00013 0.00012 2.10545 A74 2.07530 -0.00003 -0.00076 0.00109 0.00032 2.07562 A75 2.10255 -0.00001 0.00078 -0.00122 -0.00044 2.10211 A76 3.14196 -0.00009 -0.00067 -0.00347 -0.00413 3.13782 A77 3.14195 -0.00001 -0.00013 -0.00053 -0.00066 3.14129 D1 0.00855 0.00015 0.00183 0.00404 0.00587 0.01442 D2 3.13981 0.00009 0.00124 0.00150 0.00274 -3.14063 D3 -0.00987 -0.00015 -0.00199 -0.00382 -0.00581 -0.01568 D4 3.12662 -0.00006 -0.00113 -0.00129 -0.00243 3.12419 D5 -0.86629 0.00003 -0.00041 -0.00082 -0.00123 -0.86752 D6 1.69072 -0.00023 0.00009 -0.00460 -0.00451 1.68621 D7 2.91025 -0.00004 0.00063 -0.00493 -0.00430 2.90595 D8 -0.00784 0.00000 -0.00014 0.00045 0.00031 -0.00753 D9 3.13460 -0.00003 -0.00038 -0.00072 -0.00110 3.13350 D10 0.00587 0.00007 0.00113 0.00078 0.00191 0.00778 D11 -3.12381 -0.00003 0.00222 -0.00432 -0.00210 -3.12591 D12 -0.00235 0.00012 0.00154 0.00186 0.00340 0.00104 D13 3.13278 0.00008 0.00108 0.00089 0.00197 3.13475 D14 0.00643 -0.00007 -0.00087 -0.00144 -0.00231 0.00412 D15 -3.13600 -0.00004 -0.00063 -0.00029 -0.00092 -3.13692 D16 -0.00238 -0.00012 -0.00176 -0.00173 -0.00349 -0.00587 D17 3.12790 -0.00003 -0.00282 0.00313 0.00032 3.12822 D18 -3.13661 -0.00008 -0.00123 -0.00064 -0.00187 -3.13848 D19 -0.00633 0.00001 -0.00229 0.00423 0.00194 -0.00439 D20 -0.86871 0.00002 -0.00221 0.00582 0.00361 -0.86510 D21 -3.01879 0.00004 -0.00199 0.00540 0.00341 -3.01538 D22 1.18573 0.00005 -0.00166 0.00486 0.00320 1.18894 D23 2.26486 -0.00002 -0.00279 0.00463 0.00185 2.26671 D24 0.11478 -0.00000 -0.00257 0.00422 0.00165 0.11643 D25 -1.96388 0.00000 -0.00223 0.00367 0.00144 -1.96244 D26 -0.00468 -0.00011 -0.00113 -0.00305 -0.00417 -0.00885 D27 -3.13655 -0.00005 -0.00058 -0.00065 -0.00123 -3.13778 D28 -0.00326 -0.00002 -0.00048 -0.00001 -0.00049 -0.00375 D29 -3.13900 0.00003 0.00052 0.00119 0.00171 -3.13729 D30 1.19088 -0.00013 -0.00190 -0.01075 -0.01265 1.17822 D31 -1.32460 -0.00016 -0.00354 -0.00707 -0.01061 -1.33521 D32 -2.62753 -0.00006 -0.00357 -0.00655 -0.01011 -2.63764 D33 -2.98520 -0.00007 -0.00200 -0.00998 -0.01198 -2.99718 D34 0.78251 -0.00011 -0.00363 -0.00631 -0.00994 0.77257 D35 -0.52042 0.00000 -0.00366 -0.00578 -0.00944 -0.52986 D36 -0.88078 -0.00009 -0.00170 -0.01060 -0.01230 -0.89308 D37 2.88693 -0.00013 -0.00334 -0.00692 -0.01026 2.87666 D38 1.58400 -0.00002 -0.00337 -0.00640 -0.00976 1.57424 D39 -0.04505 -0.00011 -0.00245 0.00095 -0.00150 -0.04655 D40 -2.56178 -0.00016 -0.00155 0.00005 -0.00150 -2.56328 D41 2.45894 -0.00015 -0.00190 -0.00151 -0.00341 2.45553 D42 -0.05779 -0.00020 -0.00100 -0.00242 -0.00341 -0.06120 D43 0.07632 -0.00009 -0.00125 -0.00008 -0.00133 0.07499 D44 2.66016 -0.00007 -0.00202 0.00187 -0.00015 2.66001 D45 -2.38027 -0.00022 0.00060 -0.00510 -0.00450 -2.38477 D46 0.20357 -0.00020 -0.00017 -0.00315 -0.00332 0.20025 D47 -2.89637 0.00007 0.00100 0.00028 0.00127 -2.89509 D48 0.25995 0.00005 0.00161 -0.00155 0.00006 0.26001 D49 -0.30968 -0.00000 -0.00025 0.00109 0.00084 -0.30884 D50 2.84663 -0.00003 0.00036 -0.00073 -0.00037 2.84626 D51 2.26137 0.00003 0.00017 0.00118 0.00135 2.26271 D52 -0.86550 -0.00000 0.00078 -0.00064 0.00013 -0.86537 D53 0.11413 0.00000 -0.00003 -0.00342 -0.00345 0.11069 D54 3.08949 0.00009 -0.00090 0.00092 0.00001 3.08951 D55 -2.43270 -0.00006 0.00070 -0.00416 -0.00346 -2.43616 D56 0.54266 0.00003 -0.00017 0.00017 -0.00000 0.54266 D57 1.29015 -0.00014 -0.00022 -0.00436 -0.00459 1.28556 D58 -2.01768 -0.00005 -0.00110 -0.00003 -0.00113 -2.01881 D59 -0.18662 0.00004 0.00061 -0.00137 -0.00076 -0.18738 D60 -2.54680 0.00005 0.00089 -0.00108 -0.00019 -2.54700 D61 2.32991 0.00015 0.00135 -0.00109 0.00025 2.33016 D62 -0.03028 0.00016 0.00163 -0.00080 0.00082 -0.02946 D63 3.13774 0.00002 0.00149 -0.00143 0.00005 3.13780 D64 -0.20357 0.00004 0.00054 -0.00037 0.00017 -0.20341 D65 -0.01869 0.00005 0.00088 0.00039 0.00127 -0.01742 D66 2.92318 0.00006 -0.00007 0.00146 0.00139 2.92456 D67 -2.81616 -0.00007 -0.00123 -0.00043 -0.00167 -2.81783 D68 0.54744 -0.00002 0.00189 -0.00408 -0.00219 0.54525 D69 0.52070 -0.00006 -0.00032 -0.00138 -0.00170 0.51900 D70 -2.39888 -0.00001 0.00280 -0.00502 -0.00222 -2.40110 D71 -0.28907 0.00007 -0.00015 0.00272 0.00257 -0.28650 D72 2.61339 0.00003 -0.00350 0.00670 0.00320 2.61659 D73 2.71456 0.00002 -0.00073 0.00270 0.00197 2.71653 D74 -0.25318 -0.00001 0.00034 -0.00189 -0.00156 -0.25474 D75 -0.15574 -0.00001 0.00036 0.00372 0.00408 -0.15166 D76 2.97494 -0.00007 -0.00025 0.00104 0.00079 2.97573 D77 1.15959 0.00016 0.00082 0.00345 0.00427 1.16386 D78 -1.99291 0.00010 0.00021 0.00076 0.00097 -1.99194 D79 -2.76461 0.00003 0.00074 0.00245 0.00319 -2.76142 D80 0.36607 -0.00003 0.00013 -0.00024 -0.00010 0.36597 D81 0.00965 0.00013 0.00185 0.00304 0.00490 0.01454 D82 -3.13832 0.00007 0.00076 0.00174 0.00250 -3.13582 D83 -3.12630 0.00003 0.00090 0.00026 0.00116 -3.12514 D84 0.00891 -0.00002 -0.00019 -0.00104 -0.00124 0.00768 D85 -3.01291 -0.00002 -0.00094 0.00042 -0.00052 -3.01343 D86 0.12930 -0.00002 -0.00086 0.00049 -0.00037 0.12893 D87 0.13533 0.00003 0.00020 0.00178 0.00197 0.13730 D88 -3.00565 0.00004 0.00028 0.00185 0.00213 -3.00353 D89 -3.13385 0.00000 -0.00023 0.00051 0.00027 -3.13358 D90 0.01749 0.00001 0.00010 0.00013 0.00023 0.01772 D91 0.00713 -0.00000 -0.00031 0.00043 0.00012 0.00725 D92 -3.12471 0.00000 0.00002 0.00006 0.00008 -3.12463 D93 3.13527 -0.00001 0.00013 -0.00042 -0.00029 3.13498 D94 -0.00518 -0.00000 0.00006 -0.00026 -0.00020 -0.00538 D95 -0.00573 -0.00000 0.00021 -0.00035 -0.00014 -0.00586 D96 3.13701 0.00000 0.00013 -0.00018 -0.00005 3.13696 D97 -0.00358 -0.00000 0.00009 -0.00013 -0.00005 -0.00363 D98 -3.14055 0.00000 0.00034 -0.00044 -0.00011 -3.14065 D99 3.12838 -0.00000 -0.00025 0.00024 -0.00000 3.12838 D100 -0.00858 -0.00000 0.00000 -0.00006 -0.00006 -0.00865 D101 -0.00145 0.00000 0.00024 -0.00025 -0.00001 -0.00146 D102 -3.14005 -0.00000 -0.00007 0.00008 0.00001 -3.14004 D103 3.13556 0.00000 0.00000 0.00005 0.00005 3.13560 D104 -0.00305 -0.00000 -0.00031 0.00038 0.00007 -0.00298 D105 0.00283 -0.00001 -0.00035 0.00034 -0.00001 0.00282 D106 -3.14009 -0.00000 -0.00024 0.00032 0.00008 -3.14001 D107 3.14143 -0.00000 -0.00003 0.00001 -0.00003 3.14140 D108 -0.00149 0.00000 0.00007 -0.00001 0.00006 -0.00143 D109 0.00080 0.00000 0.00012 -0.00003 0.00008 0.00088 D110 3.14123 0.00000 0.00019 -0.00020 -0.00001 3.14123 D111 -3.13945 0.00000 0.00001 -0.00002 -0.00001 -3.13946 D112 0.00098 -0.00000 0.00009 -0.00018 -0.00010 0.00088 Item Value Threshold Converged? Maximum Force 0.000902 0.000002 NO RMS Force 0.000171 0.000001 NO Maximum Displacement 0.056020 0.000006 NO RMS Displacement 0.008963 0.000004 NO Predicted change in Energy=-1.821618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.573497 5.343139 7.256045 2 9 0 -1.132020 7.968689 3.812626 3 9 0 3.866536 9.629480 3.815460 4 8 0 3.100539 5.651744 4.898836 5 1 0 3.286176 5.396492 3.974106 6 7 0 5.306703 7.367856 0.961325 7 7 0 4.439112 5.979017 2.507138 8 7 0 4.972893 7.068814 3.100502 9 7 0 2.033446 7.555761 8.474148 10 7 0 -0.320441 9.356066 15.491702 11 6 0 4.661417 6.206445 1.224871 12 6 0 5.480380 7.885447 2.163295 13 6 0 4.922585 7.206944 4.547058 14 6 0 3.514946 6.959142 5.053416 15 6 0 2.401548 8.029467 4.905114 16 6 0 1.042562 7.539296 4.556516 17 6 0 0.095743 8.397482 4.134270 18 6 0 0.329634 9.830620 4.264881 19 6 0 1.618150 10.194916 4.198479 20 6 0 2.649094 9.370390 4.339209 21 6 0 3.033939 7.612434 6.283427 22 6 0 2.252807 6.947289 7.346662 23 6 0 0.947625 5.552777 8.838659 24 6 0 1.294436 6.778057 9.338368 25 6 0 0.947131 7.316038 10.667168 26 6 0 0.331598 6.516376 11.638745 27 6 0 0.002347 7.037534 12.879599 28 6 0 0.291859 8.376527 13.167006 29 6 0 0.911726 9.183795 12.207655 30 6 0 1.235638 8.652908 10.968280 31 6 0 -0.046338 8.921330 14.454365 32 1 0 4.345932 5.510404 0.461631 33 1 0 5.949684 8.828308 2.402966 34 1 0 0.816201 6.485227 4.657328 35 1 0 -0.486004 10.463307 4.608548 36 1 0 3.653305 8.407604 6.686156 37 1 0 0.365485 4.771883 9.304984 38 1 0 0.113736 5.474221 11.431684 39 1 0 -0.473162 6.415962 13.629762 40 1 0 1.134143 10.219604 12.438141 41 1 0 1.715643 9.267567 10.216305 42 1 0 5.284838 8.199276 4.805310 43 1 0 5.569934 6.450363 4.999252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.105925 0.000000 3 F 5.955533 5.267237 0.000000 4 O 2.825514 4.945972 4.193190 0.000000 5 H 3.702329 5.114951 4.275532 0.977107 0.000000 6 N 7.593405 7.067394 3.916007 4.828684 4.128638 7 N 5.582850 6.058102 3.919877 2.760273 1.954634 8 N 5.639360 6.211831 2.879619 2.957668 2.530782 9 N 2.567299 5.649821 5.418847 4.188893 5.146081 10 N 9.355033 11.789161 12.407262 11.731749 12.702005 11 C 6.830491 6.585278 4.365795 4.030143 3.178932 12 C 6.903852 6.815501 2.894097 4.258669 3.780009 13 C 4.693482 6.146372 2.742108 2.421208 2.506760 14 C 3.351458 4.914574 2.964262 1.380189 1.912883 15 C 3.664548 3.699097 2.427668 2.478346 2.929488 16 C 3.520292 2.338067 3.590663 2.813415 3.156677 17 C 4.610666 1.339672 3.979740 4.141549 4.382972 18 C 5.534596 2.409928 3.571010 5.053991 5.337338 19 C 5.735019 3.559270 2.349821 4.829947 5.085029 20 C 5.087592 4.066801 1.350409 3.787521 4.041167 21 C 2.868550 4.856644 3.294321 2.401216 3.210449 22 C 1.744412 4.998972 4.718861 2.896366 3.853174 23 C 1.714739 5.951686 7.097329 4.490773 5.399733 24 C 2.544196 6.151351 6.726724 4.923417 5.886514 25 C 3.990041 7.192606 7.798771 6.378142 7.345261 26 C 4.703919 8.093179 9.131866 7.337643 8.290377 27 C 6.079790 9.184979 10.188657 8.672473 9.632463 28 C 6.766351 9.470914 10.089579 9.147446 10.117112 29 C 6.301351 8.725245 8.908337 8.407445 9.368725 30 C 4.984918 7.568180 7.683628 7.023033 7.982945 31 C 8.200190 10.739313 11.357743 10.578334 11.548417 32 H 7.340193 6.876066 5.333365 4.610832 3.670632 33 H 7.406065 7.271631 2.641311 4.943436 4.619537 34 H 2.937889 2.590318 4.460898 2.443608 2.784404 35 H 6.121022 2.697026 4.502095 6.008219 6.348580 36 H 3.747175 5.599031 3.127194 3.330890 4.069003 37 H 2.446176 6.529019 8.123329 5.260116 6.110551 38 H 4.425387 8.113219 9.452859 7.185445 8.104683 39 H 6.779677 9.960985 11.201793 9.464905 10.411705 40 H 7.129310 9.197914 9.064482 9.031787 9.976649 41 H 4.917772 7.127649 6.762258 6.577811 7.511114 42 H 5.285610 6.497280 2.244296 3.357057 3.541348 43 H 4.721289 6.973491 3.796013 2.597266 2.716085 6 7 8 9 10 6 N 0.000000 7 N 2.251916 0.000000 8 N 2.185620 1.350800 0.000000 9 N 8.197074 6.624089 6.144390 0.000000 10 N 15.708265 14.235755 13.667214 7.617608 0.000000 11 C 1.354521 1.321118 2.087748 7.828085 15.436370 12 C 1.320150 2.199306 1.342681 7.198397 14.610225 13 C 3.609837 2.429574 1.454006 4.887825 12.324499 14 C 4.485827 2.880670 2.439571 3.775209 11.375995 15 C 4.942785 3.755836 3.285010 3.619103 11.011128 16 C 5.580114 4.262742 4.217680 4.041035 11.168560 17 C 6.187229 5.230810 5.159517 4.826772 11.405409 18 C 6.461417 5.900197 5.526591 5.078965 11.255635 19 C 5.663643 5.347174 4.715121 5.041721 11.489068 20 C 4.741637 4.249948 3.497383 4.557370 11.541077 21 C 5.792239 4.347749 3.766440 2.409037 9.954118 22 C 7.090534 5.398006 5.044155 1.299840 8.874993 23 C 9.184142 7.242950 7.171303 2.307341 7.767625 24 C 9.307040 7.562616 7.247520 1.377619 6.864218 25 C 10.640110 8.975948 8.574515 2.459041 5.389303 26 C 11.810334 10.027297 9.733879 3.740492 4.830557 27 C 13.049542 11.331076 10.969869 4.878721 3.507545 28 C 13.234225 11.686768 11.178403 5.072445 2.595885 29 C 12.210380 10.808011 10.193451 4.224669 3.511820 30 C 10.879525 9.434133 8.853155 2.839176 4.834994 31 C 14.598987 13.096286 12.551282 6.477134 1.157669 32 H 2.150094 2.100566 3.128157 8.586705 16.200840 33 H 2.150505 3.226630 2.129906 7.335908 14.522673 34 H 5.882523 4.243235 4.476870 4.146787 11.265760 35 H 7.512623 6.984379 6.602752 5.453835 10.940587 36 H 6.048841 4.896909 4.048528 2.558612 9.707105 37 H 10.038494 8.016378 8.062239 3.349979 7.730506 38 H 11.839813 9.930318 9.775619 4.094522 5.633913 39 H 13.957156 12.166927 11.872279 5.844876 3.483441 40 H 12.540335 11.292928 10.576151 4.859840 3.490810 41 H 10.107387 8.812667 8.128889 2.463004 5.655377 42 H 3.932932 3.305511 2.069209 4.944293 12.122553 43 H 4.149209 2.776970 2.084272 5.079720 12.378656 11 12 13 14 15 11 C 0.000000 12 C 2.090548 0.000000 13 C 3.479388 2.540438 0.000000 14 C 4.066781 3.615767 1.516328 0.000000 15 C 4.687708 4.125230 2.675888 1.551530 0.000000 16 C 5.096318 5.053865 3.894243 2.587696 1.486146 17 C 5.840430 5.756842 4.988604 3.821596 2.458936 18 C 6.414098 5.893263 5.297028 4.360435 2.819021 19 C 5.831957 4.938871 4.468644 3.846945 2.408778 20 C 4.874330 3.867278 3.145228 2.659682 1.476347 21 C 5.496770 4.799489 2.597380 1.473460 1.572763 22 C 6.620164 6.177755 3.877230 2.617654 2.674769 23 C 8.496429 8.399268 6.079014 4.785088 4.870387 24 C 8.802962 8.380341 6.025285 4.829521 4.737665 25 C 10.207061 9.653519 7.298759 6.183467 5.985447 26 C 11.282383 10.870532 8.476206 7.327777 7.205271 27 C 12.578964 12.065114 9.678258 8.578673 8.386448 28 C 12.900267 12.175531 9.854697 8.844638 8.534056 29 C 11.981083 11.110692 8.870156 7.931518 7.541827 30 C 10.613914 9.804825 7.544301 6.561227 6.205643 31 C 14.302205 13.516214 11.215348 10.242595 9.898270 32 H 1.080064 3.134241 4.461109 4.886089 5.465423 33 H 3.149875 1.080127 2.877653 4.055443 4.414540 34 H 5.161895 5.471324 4.170782 2.768521 2.226971 35 H 7.487729 6.944232 6.313519 5.337104 3.788071 36 H 5.973862 4.905825 2.761955 2.187012 2.209524 37 H 9.262895 9.319880 7.023856 5.725299 5.840914 38 H 11.198062 10.978065 8.574697 7.379399 7.372889 39 H 13.427178 13.003226 10.594113 9.473846 9.326673 40 H 12.421132 11.397829 9.257299 8.416234 7.946667 41 H 9.944544 8.996359 6.831618 5.934791 5.496555 42 H 4.144825 2.667764 1.087494 2.175317 2.890010 43 H 3.889840 3.179644 1.093597 2.117726 3.541342 16 17 18 19 20 16 C 0.000000 17 C 1.345823 0.000000 18 C 2.417330 1.457961 0.000000 19 C 2.740768 2.356398 1.340669 0.000000 20 C 2.445623 2.740100 2.365847 1.327590 0.000000 21 C 2.636883 3.723999 4.038334 3.608418 2.649245 22 C 3.098400 4.132244 4.637841 4.567376 3.882426 23 C 4.721443 5.563211 6.292957 6.597752 6.141190 24 C 4.848612 5.580504 5.999104 6.180467 5.791966 25 C 6.115474 6.676312 6.906063 7.112112 6.867322 26 C 7.190954 7.740241 8.084435 8.399073 8.173091 27 C 8.402829 8.850930 9.062109 9.377724 9.240441 28 C 8.683609 9.034889 9.020180 9.246625 9.190992 29 C 7.826968 8.152525 7.990299 8.103598 8.060131 30 C 6.510617 6.933130 6.866106 6.953726 6.815953 31 C 10.053016 10.334358 10.236881 10.467842 10.477757 32 H 5.638859 6.315663 7.018521 6.584032 5.728382 33 H 5.511730 6.119775 6.004692 4.884022 3.864814 34 H 1.082804 2.109352 3.403296 3.823017 3.432908 35 H 3.299858 2.197955 1.087963 2.160475 3.331043 36 H 3.479268 4.378181 4.351361 3.677618 2.728288 37 H 5.537596 6.320919 7.141061 7.553466 7.142833 38 H 7.238453 7.861172 8.389749 8.767410 8.480058 39 H 9.267313 9.716709 10.000268 10.373194 10.236771 40 H 8.325410 8.564617 8.221966 8.253902 8.283051 41 H 5.955936 6.353918 6.136571 6.089640 5.951652 42 H 4.300508 5.236055 5.244749 4.218462 2.921627 43 H 4.677487 5.874200 6.279027 5.502682 4.182525 21 22 23 24 25 21 C 0.000000 22 C 1.477516 0.000000 23 C 3.888973 2.423679 0.000000 24 C 3.613132 2.216756 1.367955 0.000000 25 C 4.864135 3.586994 2.540184 1.475044 0.000000 26 C 6.097821 4.722151 3.024648 2.507443 1.400822 27 C 7.282207 5.973785 4.407635 3.778510 2.421783 28 C 7.448926 6.305906 5.209432 4.268341 2.793423 29 C 6.486096 5.516314 4.953354 3.763888 2.421337 30 C 5.124873 4.130362 3.772141 2.484982 1.400403 31 C 8.829810 7.726729 6.623539 5.706550 4.231643 32 H 6.327177 7.338219 9.040182 9.471802 10.907115 33 H 5.003788 6.453314 8.784523 8.600853 9.778013 34 H 2.972063 3.083805 4.286055 4.714509 6.068407 35 H 4.829358 5.230749 6.637955 6.254777 6.976107 36 H 1.085402 2.128422 4.483750 3.905626 4.935925 37 H 4.931449 3.482729 1.079880 2.211063 2.943906 38 H 6.293179 4.840761 2.724944 2.734230 2.161324 39 H 8.227997 6.869538 5.071330 4.655274 3.406512 40 H 6.948889 6.154885 5.896638 4.634494 3.406173 41 H 4.465971 3.729221 4.035768 2.673172 2.145310 42 H 2.756040 4.149596 6.487163 6.204175 7.345556 43 H 3.070958 4.093971 6.075561 6.100425 7.365118 26 27 28 29 30 26 C 0.000000 27 C 1.385543 0.000000 28 C 2.407763 1.399758 0.000000 29 C 2.788428 2.425884 1.398668 0.000000 30 C 2.414867 2.789907 2.408631 1.386655 0.000000 31 C 3.722144 2.455798 1.438221 2.456517 3.724017 32 H 11.918672 13.244047 13.640994 12.777193 11.399076 33 H 11.054752 12.179389 12.168798 11.029022 9.778425 34 H 6.998285 8.280890 8.733074 8.018656 6.686022 35 H 8.103729 8.965751 8.843469 7.831810 6.832846 36 H 6.256087 7.318833 7.300802 6.213347 4.923604 37 H 2.913905 4.247695 5.283379 5.309317 4.311157 38 H 1.084631 2.133732 3.386214 3.872965 3.402566 39 H 2.149853 1.084068 2.154811 3.406053 3.873939 40 H 3.872598 3.406085 2.153514 1.084202 2.150658 41 H 3.392339 3.873185 3.395254 2.149134 1.083363 42 H 8.605961 9.718461 9.740596 8.653791 7.388098 43 H 8.457386 9.666574 9.913646 9.007309 7.698481 31 32 33 34 35 31 C 0.000000 32 H 15.057325 0.000000 33 H 13.460949 4.165248 0.000000 34 H 10.132152 5.568945 6.076580 0.000000 35 H 9.975526 8.066956 6.996849 4.186077 0.000000 36 H 8.619532 6.900595 4.878121 3.982566 5.067174 37 H 6.625982 9.725959 9.760929 4.973872 7.427911 38 H 4.587459 11.758183 11.261703 6.885310 8.473834 39 H 2.671894 14.051454 13.157253 9.064867 9.887541 40 H 2.672865 13.263821 11.217392 8.636418 7.999175 41 H 4.602782 10.779071 8.897658 6.281134 6.141986 42 H 11.047491 5.194144 2.570790 4.788379 6.202190 43 H 11.271527 4.792881 3.541121 4.766141 7.275352 36 37 38 39 40 36 H 0.000000 37 H 5.557561 0.000000 38 H 6.607066 2.253777 0.000000 39 H 8.319136 4.702130 2.462289 0.000000 40 H 6.535660 6.331285 4.957100 4.297799 0.000000 41 H 4.117770 4.781695 4.293335 4.957237 2.486176 42 H 2.498576 7.496274 8.836009 10.686707 8.920207 43 H 3.217126 6.960094 8.491121 10.535932 9.445659 41 42 43 41 H 0.000000 42 H 6.569571 0.000000 43 H 7.071763 1.782580 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248204 0.0636257 0.0616618 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9227043738 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.002906 0.003971 -0.002398 Rot= 1.000000 -0.000114 0.000066 0.000203 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 63. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2621 640. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2897 927. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21261223 A.U. after 10 cycles NFock= 10 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 -0.000196441 0.000031754 -0.000263495 2 9 0.000002925 -0.000015150 0.000044759 3 9 0.000051286 0.000107025 -0.000237527 4 8 -0.000107583 0.000446840 0.001135695 5 1 0.000225704 -0.000350814 -0.000787630 6 7 -0.000071339 -0.000100180 -0.000016883 7 7 0.000283674 0.000109464 -0.000211742 8 7 -0.000294185 0.000021576 0.000312583 9 7 -0.000209991 -0.000034553 0.000050164 10 7 0.000088009 0.000059033 -0.000136016 11 6 0.000112492 0.000487534 -0.000016920 12 6 0.000002087 -0.000379914 -0.000179584 13 6 0.000049401 -0.000153140 0.000219498 14 6 -0.000182843 -0.000364777 -0.000043670 15 6 -0.000318400 0.000447576 -0.000256401 16 6 0.000038596 -0.000088136 0.000019848 17 6 0.000002556 0.000262598 -0.000004431 18 6 0.000052209 -0.000531365 -0.000107586 19 6 0.000099392 0.000556431 -0.000036606 20 6 -0.000199691 -0.000359573 0.000223943 21 6 0.000203726 -0.000174761 0.000111601 22 6 0.000069312 -0.000260418 0.000205760 23 6 0.000353043 0.000111397 -0.000003331 24 6 -0.000007914 0.000202815 -0.000073406 25 6 0.000010946 0.000063280 -0.000015338 26 6 0.000079534 0.000181492 -0.000083509 27 6 0.000050692 0.000147617 -0.000053583 28 6 0.000067865 0.000098065 -0.000008471 29 6 -0.000071555 -0.000193991 0.000040112 30 6 -0.000036193 -0.000224354 -0.000099732 31 6 -0.000209663 -0.000114731 0.000351802 32 1 -0.000004997 -0.000024327 -0.000090511 33 1 -0.000008044 0.000123210 -0.000013880 34 1 -0.000048115 -0.000040713 0.000024949 35 1 -0.000039417 0.000063305 0.000009101 36 1 0.000039307 0.000118795 0.000031641 37 1 -0.000020211 -0.000064656 0.000023899 38 1 0.000010824 -0.000090102 -0.000047605 39 1 -0.000019580 0.000012590 0.000081622 40 1 -0.000008092 0.000048307 0.000051079 41 1 0.000043003 0.000007968 -0.000112011 42 1 -0.000043403 -0.000035473 -0.000023631 43 1 0.000161072 -0.000107544 -0.000014557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135695 RMS 0.000210972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000880012 RMS 0.000149195 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= -3.86D-06 DEPred=-1.82D-05 R= 2.12D-01 Trust test= 2.12D-01 RLast= 4.02D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00776 0.00985 0.01056 0.01100 0.01204 Eigenvalues --- 0.01433 0.01552 0.01574 0.01585 0.01637 Eigenvalues --- 0.01735 0.01786 0.01838 0.01865 0.01954 Eigenvalues --- 0.02090 0.02091 0.02100 0.02116 0.02147 Eigenvalues --- 0.02152 0.02182 0.02182 0.02199 0.02206 Eigenvalues --- 0.02211 0.02213 0.02378 0.02402 0.02459 Eigenvalues --- 0.02491 0.02521 0.02561 0.02573 0.02700 Eigenvalues --- 0.02763 0.03054 0.04466 0.04706 0.05422 Eigenvalues --- 0.05874 0.09135 0.09209 0.10764 0.12531 Eigenvalues --- 0.12775 0.15661 0.15845 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16075 Eigenvalues --- 0.16114 0.17717 0.18723 0.20485 0.20741 Eigenvalues --- 0.22021 0.22364 0.22664 0.23019 0.23105 Eigenvalues --- 0.23546 0.23802 0.24049 0.24493 0.24592 Eigenvalues --- 0.24663 0.24901 0.24985 0.24999 0.24999 Eigenvalues --- 0.25000 0.27042 0.29542 0.30411 0.30673 Eigenvalues --- 0.30814 0.32518 0.33424 0.34036 0.34412 Eigenvalues --- 0.34798 0.34925 0.35023 0.35225 0.35290 Eigenvalues --- 0.35313 0.35389 0.35436 0.35498 0.35618 Eigenvalues --- 0.35714 0.35921 0.35943 0.36163 0.37680 Eigenvalues --- 0.39904 0.41904 0.42476 0.45417 0.45729 Eigenvalues --- 0.46269 0.46782 0.47854 0.48088 0.48427 Eigenvalues --- 0.49385 0.50512 0.52232 0.53396 0.54544 Eigenvalues --- 0.55319 0.56265 0.57168 0.58869 0.61138 Eigenvalues --- 0.63102 0.64454 1.29510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.96797489D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58102 0.73543 -0.31645 Iteration 1 RMS(Cart)= 0.00861261 RMS(Int)= 0.00002031 Iteration 2 RMS(Cart)= 0.00004216 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29646 -0.00007 -0.00000 -0.00009 -0.00009 3.29637 R2 3.24039 0.00005 -0.00009 0.00010 0.00001 3.24040 R3 2.53161 -0.00001 0.00022 0.00003 0.00025 2.53186 R4 2.55190 0.00016 -0.00010 0.00003 -0.00007 2.55183 R5 1.84647 0.00088 -0.00114 0.00111 -0.00003 1.84644 R6 2.60818 -0.00016 0.00009 -0.00037 -0.00028 2.60790 R7 2.55967 -0.00038 0.00043 -0.00057 -0.00014 2.55953 R8 2.49472 -0.00015 0.00079 -0.00075 0.00004 2.49476 R9 2.55264 -0.00009 0.00063 -0.00099 -0.00036 2.55228 R10 2.49655 0.00016 -0.00019 0.00032 0.00013 2.49668 R11 2.53730 0.00014 -0.00047 0.00046 -0.00000 2.53730 R12 2.74767 0.00019 0.00008 0.00021 0.00029 2.74797 R13 2.45634 -0.00004 0.00010 -0.00002 0.00009 2.45643 R14 2.60332 -0.00031 0.00058 -0.00082 -0.00024 2.60308 R15 2.18768 -0.00012 0.00007 -0.00007 0.00000 2.18768 R16 2.04103 0.00008 -0.00004 0.00003 -0.00001 2.04101 R17 2.04114 0.00010 -0.00012 0.00014 0.00002 2.04116 R18 2.86544 0.00017 0.00002 0.00009 0.00011 2.86556 R19 2.05507 -0.00005 -0.00036 0.00030 -0.00006 2.05501 R20 2.06660 0.00017 -0.00030 0.00038 0.00008 2.06668 R21 2.93197 0.00029 0.00022 0.00049 0.00072 2.93268 R22 2.78444 -0.00007 -0.00027 0.00007 -0.00020 2.78424 R23 2.80841 -0.00001 -0.00021 0.00006 -0.00015 2.80826 R24 2.78989 0.00007 0.00029 -0.00062 -0.00033 2.78956 R25 2.97209 0.00028 -0.00025 0.00072 0.00048 2.97257 R26 2.54324 0.00001 -0.00000 -0.00001 -0.00002 2.54322 R27 2.04620 0.00005 -0.00004 0.00001 -0.00003 2.04618 R28 2.75515 -0.00020 -0.00013 -0.00016 -0.00030 2.75485 R29 2.53350 0.00008 0.00012 0.00017 0.00030 2.53380 R30 2.05595 0.00007 -0.00014 0.00013 -0.00000 2.05595 R31 2.50878 0.00013 0.00015 0.00017 0.00032 2.50910 R32 2.79210 -0.00006 -0.00006 0.00000 -0.00006 2.79204 R33 2.05111 0.00012 -0.00022 0.00025 0.00003 2.05114 R34 2.58506 0.00001 -0.00002 0.00005 0.00004 2.58510 R35 2.04068 0.00007 -0.00012 0.00011 -0.00001 2.04067 R36 2.78743 -0.00003 0.00009 -0.00005 0.00005 2.78747 R37 2.64717 -0.00011 0.00020 -0.00022 -0.00003 2.64714 R38 2.64638 -0.00020 0.00033 -0.00051 -0.00018 2.64620 R39 2.61830 0.00014 -0.00025 0.00039 0.00014 2.61843 R40 2.04966 0.00009 -0.00020 0.00020 0.00000 2.04966 R41 2.64516 -0.00011 0.00016 -0.00025 -0.00008 2.64507 R42 2.04859 0.00006 -0.00013 0.00012 -0.00001 2.04858 R43 2.64310 -0.00002 0.00004 -0.00008 -0.00004 2.64306 R44 2.71784 0.00020 -0.00037 0.00052 0.00015 2.71800 R45 2.62040 0.00020 -0.00032 0.00050 0.00018 2.62058 R46 2.04884 0.00006 -0.00013 0.00011 -0.00002 2.04882 R47 2.04726 0.00010 -0.00023 0.00028 0.00005 2.04731 A1 1.55256 -0.00022 0.00079 -0.00103 -0.00024 1.55232 A2 1.87172 0.00018 0.00096 -0.00059 0.00037 1.87209 A3 1.79435 -0.00013 0.00187 -0.00256 -0.00069 1.79366 A4 1.79361 0.00006 0.00140 -0.00160 -0.00019 1.79341 A5 1.91074 -0.00032 0.00002 -0.00018 -0.00016 1.91058 A6 2.09438 0.00081 0.00039 0.00067 0.00106 2.09545 A7 2.27803 -0.00049 -0.00041 -0.00050 -0.00091 2.27712 A8 1.95025 -0.00002 0.00014 -0.00026 -0.00012 1.95013 A9 2.00051 0.00011 -0.00212 0.00265 0.00053 2.00104 A10 2.15823 -0.00010 0.00129 -0.00161 -0.00032 2.15791 A11 2.12444 -0.00001 0.00083 -0.00104 -0.00021 2.12423 A12 1.92553 0.00028 -0.00116 0.00168 0.00051 1.92604 A13 2.21609 -0.00017 0.00106 -0.00133 -0.00027 2.21582 A14 2.14154 -0.00011 0.00010 -0.00034 -0.00024 2.14129 A15 1.92711 0.00062 -0.00079 0.00180 0.00101 1.92812 A16 1.88748 -0.00041 0.00003 -0.00148 -0.00146 1.88603 A17 1.90199 -0.00001 0.00067 0.00024 0.00091 1.90289 A18 1.95957 -0.00024 0.00044 -0.00149 -0.00105 1.95851 A19 1.87378 -0.00002 -0.00012 0.00087 0.00074 1.87453 A20 1.91337 0.00008 -0.00021 0.00013 -0.00008 1.91329 A21 1.97810 0.00021 0.00026 0.00050 0.00076 1.97886 A22 2.01230 -0.00002 -0.00177 0.00228 0.00051 2.01281 A23 1.99925 -0.00006 0.00062 -0.00103 -0.00041 1.99884 A24 2.11943 -0.00009 0.00177 -0.00222 -0.00045 2.11898 A25 2.10523 -0.00022 -0.00100 0.00006 -0.00094 2.10429 A26 2.03879 0.00002 -0.00045 0.00068 0.00023 2.03903 A27 2.14466 0.00006 0.00112 -0.00152 -0.00039 2.14427 A28 1.94227 -0.00006 -0.00026 0.00035 0.00009 1.94236 A29 2.07807 0.00000 -0.00089 0.00069 -0.00020 2.07786 A30 2.10521 0.00009 0.00069 -0.00031 0.00038 2.10559 A31 2.10204 -0.00004 0.00033 -0.00061 -0.00028 2.10176 A32 2.08334 0.00005 -0.00043 0.00061 0.00018 2.08352 A33 2.09773 -0.00001 0.00009 -0.00000 0.00009 2.09782 A34 2.11295 -0.00006 0.00023 -0.00051 -0.00029 2.11267 A35 2.07505 -0.00001 0.00007 -0.00014 -0.00006 2.07499 A36 2.07812 0.00007 -0.00019 0.00050 0.00030 2.07842 A37 2.00077 0.00017 -0.00036 0.00080 0.00044 2.00121 A38 2.07107 -0.00006 0.00031 -0.00038 -0.00007 2.07100 A39 2.18726 -0.00011 0.00047 -0.00076 -0.00029 2.18697 A40 2.18014 -0.00031 0.00024 -0.00114 -0.00089 2.17926 A41 2.06473 0.00009 0.00077 -0.00094 -0.00018 2.06455 A42 2.14102 -0.00028 -0.00065 0.00018 -0.00048 2.14054 A43 2.06522 0.00018 -0.00023 0.00078 0.00055 2.06577 A44 2.18182 -0.00004 -0.00031 0.00037 0.00006 2.18188 A45 2.03563 0.00000 -0.00016 0.00015 -0.00001 2.03562 A46 2.13819 -0.00003 -0.00090 0.00070 -0.00020 2.13798 A47 1.93945 -0.00003 0.00062 -0.00094 -0.00032 1.93912 A48 1.94387 0.00003 0.00042 -0.00028 0.00015 1.94401 A49 1.99305 0.00017 -0.00060 0.00085 0.00025 1.99330 A50 2.19257 -0.00002 -0.00008 0.00009 0.00001 2.19258 A51 2.09749 -0.00015 0.00069 -0.00095 -0.00026 2.09723 A52 1.93277 0.00014 -0.00063 0.00082 0.00020 1.93297 A53 2.10239 -0.00008 0.00032 -0.00062 -0.00030 2.10209 A54 2.24802 -0.00006 0.00030 -0.00020 0.00010 2.24812 A55 1.99598 -0.00007 0.00036 -0.00043 -0.00006 1.99592 A56 2.07778 -0.00004 0.00023 -0.00026 -0.00003 2.07775 A57 2.20939 0.00011 -0.00058 0.00067 0.00009 2.20948 A58 2.11773 0.00008 -0.00046 0.00050 0.00003 2.11776 A59 2.08675 -0.00003 0.00019 -0.00020 -0.00001 2.08674 A60 2.07870 -0.00006 0.00028 -0.00030 -0.00002 2.07868 A61 2.10696 0.00006 -0.00017 0.00020 0.00003 2.10699 A62 2.09943 -0.00007 0.00029 -0.00032 -0.00003 2.09939 A63 2.07676 0.00001 -0.00011 0.00011 0.00000 2.07676 A64 2.08811 0.00006 -0.00028 0.00027 -0.00001 2.08810 A65 2.10400 0.00003 -0.00020 0.00025 0.00005 2.10404 A66 2.09107 -0.00010 0.00048 -0.00052 -0.00004 2.09103 A67 2.09780 -0.00017 0.00061 -0.00063 -0.00001 2.09778 A68 2.09152 0.00001 -0.00030 0.00024 -0.00006 2.09147 A69 2.09386 0.00016 -0.00031 0.00038 0.00007 2.09393 A70 2.08933 0.00010 -0.00039 0.00039 -0.00000 2.08932 A71 2.09037 -0.00009 0.00048 -0.00048 -0.00000 2.09037 A72 2.10349 -0.00001 -0.00009 0.00009 0.00001 2.10349 A73 2.10545 0.00000 -0.00004 0.00006 0.00002 2.10547 A74 2.07562 -0.00007 0.00039 -0.00044 -0.00005 2.07557 A75 2.10211 0.00007 -0.00035 0.00038 0.00003 2.10214 A76 3.13782 0.00027 0.00219 0.00267 0.00486 3.14268 A77 3.14129 0.00003 0.00037 0.00010 0.00047 3.14176 D1 0.01442 -0.00015 -0.00372 0.00225 -0.00147 0.01295 D2 -3.14063 -0.00010 -0.00201 0.00109 -0.00092 -3.14155 D3 -0.01568 0.00015 0.00381 -0.00239 0.00142 -0.01426 D4 3.12419 0.00005 0.00180 -0.00138 0.00041 3.12461 D5 -0.86752 -0.00004 0.00080 -0.00132 -0.00052 -0.86804 D6 1.68621 0.00009 0.00182 -0.00127 0.00055 1.68676 D7 2.90595 0.00014 0.00137 -0.00071 0.00065 2.90661 D8 -0.00753 -0.00002 -0.00004 -0.00027 -0.00030 -0.00783 D9 3.13350 0.00002 0.00072 -0.00069 0.00004 3.13353 D10 0.00778 -0.00002 -0.00158 0.00167 0.00010 0.00788 D11 -3.12591 0.00006 -0.00065 0.00091 0.00025 -3.12566 D12 0.00104 -0.00007 -0.00248 0.00219 -0.00029 0.00075 D13 3.13475 -0.00007 -0.00157 0.00113 -0.00044 3.13431 D14 0.00412 0.00006 0.00156 -0.00119 0.00038 0.00449 D15 -3.13692 0.00002 0.00082 -0.00078 0.00004 -3.13688 D16 -0.00587 0.00006 0.00267 -0.00255 0.00012 -0.00575 D17 3.12822 -0.00001 0.00181 -0.00183 -0.00003 3.12819 D18 -3.13848 0.00005 0.00163 -0.00135 0.00028 -3.13820 D19 -0.00439 -0.00003 0.00076 -0.00063 0.00013 -0.00426 D20 -0.86510 -0.00020 0.00001 -0.00127 -0.00126 -0.86636 D21 -3.01538 -0.00002 -0.00006 0.00042 0.00037 -3.01502 D22 1.18894 0.00013 -0.00020 0.00098 0.00078 1.18972 D23 2.26671 -0.00018 0.00114 -0.00258 -0.00143 2.26528 D24 0.11643 -0.00001 0.00108 -0.00089 0.00019 0.11662 D25 -1.96244 0.00014 0.00093 -0.00032 0.00061 -1.96183 D26 -0.00885 0.00011 0.00252 -0.00144 0.00109 -0.00777 D27 -3.13778 0.00006 0.00092 -0.00036 0.00056 -3.13722 D28 -0.00375 0.00001 0.00054 -0.00049 0.00005 -0.00370 D29 -3.13729 -0.00002 -0.00107 0.00085 -0.00022 -3.13751 D30 1.17822 0.00046 0.00661 0.00409 0.01070 1.18893 D31 -1.33521 0.00029 0.00688 0.00228 0.00916 -1.32605 D32 -2.63764 0.00036 0.00670 0.00302 0.00972 -2.62792 D33 -2.99718 0.00021 0.00640 0.00245 0.00884 -2.98834 D34 0.77257 0.00003 0.00667 0.00063 0.00730 0.77987 D35 -0.52986 0.00010 0.00648 0.00138 0.00786 -0.52201 D36 -0.89308 0.00015 0.00633 0.00228 0.00860 -0.88448 D37 2.87666 -0.00003 0.00660 0.00046 0.00706 2.88372 D38 1.57424 0.00004 0.00641 0.00121 0.00761 1.58185 D39 -0.04655 0.00001 0.00231 -0.00252 -0.00020 -0.04675 D40 -2.56328 -0.00001 0.00169 -0.00181 -0.00012 -2.56340 D41 2.45553 0.00026 0.00273 -0.00130 0.00144 2.45697 D42 -0.06120 0.00023 0.00212 -0.00060 0.00152 -0.05968 D43 0.07499 -0.00002 0.00142 -0.00236 -0.00094 0.07405 D44 2.66001 -0.00001 0.00145 -0.00194 -0.00049 2.65951 D45 -2.38477 -0.00000 0.00147 -0.00183 -0.00036 -2.38513 D46 0.20025 0.00000 0.00151 -0.00142 0.00009 0.20034 D47 -2.89509 -0.00005 -0.00122 0.00152 0.00030 -2.89480 D48 0.26001 -0.00003 -0.00113 0.00159 0.00046 0.26047 D49 -0.30884 0.00001 -0.00018 0.00022 0.00004 -0.30880 D50 2.84626 0.00003 -0.00009 0.00030 0.00021 2.84647 D51 2.26271 0.00010 -0.00068 0.00129 0.00061 2.26333 D52 -0.86537 0.00011 -0.00059 0.00137 0.00078 -0.86459 D53 0.11069 0.00013 0.00146 -0.00061 0.00085 0.11154 D54 3.08951 0.00006 0.00062 -0.00051 0.00011 3.08962 D55 -2.43616 0.00009 0.00097 -0.00009 0.00087 -2.43529 D56 0.54266 0.00001 0.00012 0.00001 0.00013 0.54279 D57 1.28556 0.00003 0.00208 -0.00156 0.00051 1.28608 D58 -2.01881 -0.00004 0.00123 -0.00145 -0.00023 -2.01903 D59 -0.18738 -0.00002 -0.00010 0.00016 0.00006 -0.18732 D60 -2.54700 0.00000 -0.00053 0.00100 0.00047 -2.54653 D61 2.33016 0.00002 -0.00103 0.00159 0.00056 2.33072 D62 -0.02946 0.00005 -0.00147 0.00243 0.00097 -0.02849 D63 3.13780 0.00004 -0.00105 0.00160 0.00055 3.13835 D64 -0.20341 0.00004 -0.00044 0.00069 0.00025 -0.20315 D65 -0.01742 0.00003 -0.00114 0.00152 0.00038 -0.01703 D66 2.92456 0.00002 -0.00053 0.00062 0.00009 2.92465 D67 -2.81783 0.00000 0.00155 -0.00231 -0.00076 -2.81859 D68 0.54525 -0.00001 -0.00038 -0.00068 -0.00107 0.54418 D69 0.51900 0.00001 0.00093 -0.00138 -0.00044 0.51856 D70 -2.40110 0.00000 -0.00100 0.00025 -0.00075 -2.40186 D71 -0.28650 0.00001 -0.00098 0.00158 0.00061 -0.28590 D72 2.61659 0.00003 0.00107 -0.00009 0.00098 2.61757 D73 2.71653 -0.00006 -0.00032 -0.00082 -0.00114 2.71538 D74 -0.25474 -0.00002 0.00042 -0.00082 -0.00041 -0.25514 D75 -0.15166 -0.00005 -0.00196 0.00231 0.00035 -0.15131 D76 2.97573 0.00002 -0.00016 0.00110 0.00094 2.97667 D77 1.16386 0.00000 -0.00235 0.00291 0.00055 1.16441 D78 -1.99194 0.00006 -0.00055 0.00170 0.00114 -1.99080 D79 -2.76142 -0.00005 -0.00185 0.00181 -0.00004 -2.76146 D80 0.36597 0.00002 -0.00005 0.00060 0.00055 0.36652 D81 0.01454 -0.00012 -0.00333 0.00218 -0.00115 0.01339 D82 -3.13582 -0.00009 -0.00157 0.00071 -0.00087 -3.13669 D83 -3.12514 -0.00001 -0.00110 0.00106 -0.00004 -3.12519 D84 0.00768 0.00003 0.00065 -0.00041 0.00024 0.00792 D85 -3.01343 0.00003 0.00087 -0.00018 0.00069 -3.01274 D86 0.12893 0.00002 0.00075 -0.00014 0.00060 0.12953 D87 0.13730 -0.00000 -0.00096 0.00135 0.00039 0.13769 D88 -3.00353 -0.00001 -0.00108 0.00139 0.00031 -3.00322 D89 -3.13358 -0.00001 0.00004 -0.00010 -0.00005 -3.13363 D90 0.01772 0.00000 -0.00017 0.00023 0.00006 0.01779 D91 0.00725 -0.00000 0.00016 -0.00013 0.00003 0.00728 D92 -3.12463 0.00001 -0.00005 0.00020 0.00015 -3.12448 D93 3.13498 0.00001 0.00003 0.00004 0.00007 3.13505 D94 -0.00538 0.00001 0.00005 0.00001 0.00006 -0.00532 D95 -0.00586 0.00000 -0.00009 0.00008 -0.00001 -0.00587 D96 3.13696 -0.00000 -0.00007 0.00005 -0.00003 3.13694 D97 -0.00363 -0.00000 -0.00004 -0.00001 -0.00005 -0.00368 D98 -3.14065 0.00000 -0.00019 0.00022 0.00003 -3.14062 D99 3.12838 -0.00001 0.00017 -0.00034 -0.00016 3.12821 D100 -0.00865 -0.00000 0.00002 -0.00010 -0.00008 -0.00873 D101 -0.00146 0.00000 -0.00016 0.00021 0.00005 -0.00141 D102 -3.14004 -0.00000 0.00004 -0.00004 -0.00000 -3.14004 D103 3.13560 -0.00000 -0.00002 -0.00002 -0.00004 3.13557 D104 -0.00298 -0.00001 0.00019 -0.00027 -0.00009 -0.00307 D105 0.00282 -0.00000 0.00024 -0.00027 -0.00003 0.00279 D106 -3.14001 -0.00000 0.00013 -0.00013 -0.00000 -3.14001 D107 3.14140 0.00000 0.00003 -0.00001 0.00002 3.14142 D108 -0.00143 0.00000 -0.00008 0.00012 0.00005 -0.00138 D109 0.00088 -0.00000 -0.00011 0.00012 0.00001 0.00089 D110 3.14123 0.00000 -0.00013 0.00015 0.00002 3.14125 D111 -3.13946 -0.00000 -0.00000 -0.00001 -0.00002 -3.13948 D112 0.00088 0.00000 -0.00002 0.00002 -0.00000 0.00088 Item Value Threshold Converged? Maximum Force 0.000880 0.000002 NO RMS Force 0.000149 0.000001 NO Maximum Displacement 0.057517 0.000006 NO RMS Displacement 0.008616 0.000004 NO Predicted change in Energy=-1.415896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.571246 5.338877 7.258504 2 9 0 -1.132276 7.965569 3.814341 3 9 0 3.868459 9.618075 3.812020 4 8 0 3.098875 5.643604 4.901852 5 1 0 3.284220 5.386386 3.977625 6 7 0 5.306944 7.390999 0.964159 7 7 0 4.436055 5.989151 2.496870 8 7 0 4.972003 7.071893 3.100671 9 7 0 2.032905 7.552776 8.474049 10 7 0 -0.317225 9.368784 15.487910 11 6 0 4.658929 6.228783 1.216853 12 6 0 5.481411 7.896229 2.171284 13 6 0 4.922255 7.197719 4.548524 14 6 0 3.514185 6.950812 5.054297 15 6 0 2.401687 8.022493 4.905065 16 6 0 1.041964 7.533805 4.557601 17 6 0 0.096504 8.393021 4.134433 18 6 0 0.332587 9.825867 4.262538 19 6 0 1.621664 10.188656 4.195589 20 6 0 2.651067 9.362102 4.337318 21 6 0 3.034066 7.605626 6.283721 22 6 0 2.252163 6.942381 7.347530 23 6 0 0.946909 5.550574 8.841455 24 6 0 1.293795 6.776594 9.339346 25 6 0 0.946745 7.316616 10.667412 26 6 0 0.331793 6.518367 11.640498 27 6 0 0.002821 7.041439 12.880700 28 6 0 0.292106 8.380913 13.165866 29 6 0 0.911394 9.186784 12.205000 30 6 0 1.234999 8.653948 10.966274 31 6 0 -0.045830 8.927647 14.452564 32 1 0 4.341967 5.540841 0.446923 33 1 0 5.952680 8.835728 2.420165 34 1 0 0.813888 6.480281 4.660087 35 1 0 -0.482205 10.460391 4.604814 36 1 0 3.654230 8.400648 6.685556 37 1 0 0.364685 4.770375 9.308827 38 1 0 0.114252 5.475792 11.435212 39 1 0 -0.472213 6.420966 13.632065 40 1 0 1.133646 10.223003 12.433744 41 1 0 1.714594 9.267503 10.213099 42 1 0 5.286723 8.187386 4.813660 43 1 0 5.568334 6.436596 4.994977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.105957 0.000000 3 F 5.955415 5.266700 0.000000 4 O 2.824946 4.947407 4.192422 0.000000 5 H 3.701446 5.117058 4.275038 0.977092 0.000000 6 N 7.601672 7.065212 3.890941 4.840907 4.146187 7 N 5.594921 6.053781 3.901393 2.773335 1.970453 8 N 5.644118 6.210491 2.864763 2.965277 2.541377 9 N 2.567495 5.648155 5.419338 4.188296 5.145568 10 N 9.355726 11.785819 12.405986 11.730786 12.701045 11 C 6.843044 6.580382 4.341317 4.044183 3.197080 12 C 6.907188 6.815079 2.873740 4.266942 3.793393 13 C 4.693458 6.147029 2.740628 2.421741 2.507990 14 C 3.351398 4.914959 2.963621 1.380041 1.912991 15 C 3.664710 3.698894 2.427354 2.478949 2.930541 16 C 3.520330 2.337985 3.590146 2.814650 3.158401 17 C 4.611125 1.339804 3.978989 4.142759 4.384743 18 C 5.535626 2.409858 3.570509 5.054937 5.338755 19 C 5.736231 3.559727 2.349633 4.830989 5.086591 20 C 5.087796 4.066632 1.350372 3.787671 4.041854 21 C 2.868483 4.856522 3.294763 2.400686 3.210247 22 C 1.744362 4.998476 4.719277 2.895701 3.852599 23 C 1.714744 5.952066 7.097551 4.489998 5.398779 24 C 2.544389 6.150217 6.727127 4.922737 5.885790 25 C 3.990252 7.190831 7.799328 6.377485 7.344578 26 C 4.704181 8.092381 9.132429 7.336982 8.289622 27 C 6.080113 9.183754 10.189365 8.671881 9.631798 28 C 6.766618 9.468495 10.090357 9.146844 10.116507 29 C 6.301557 8.721876 8.909117 8.406853 9.368193 30 C 4.985009 7.564919 7.684269 7.022351 7.982323 31 C 8.200531 10.736748 11.358676 10.577817 11.547905 32 H 7.356311 6.869217 5.307723 4.626254 3.688976 33 H 7.405029 7.273067 2.625510 4.949002 4.630802 34 H 2.937373 2.590158 4.460423 2.445331 2.786557 35 H 6.122796 2.696587 4.501811 6.009476 6.350186 36 H 3.747203 5.598554 3.128135 3.330362 4.068854 37 H 2.445978 6.529895 8.123515 5.259254 6.109408 38 H 4.425660 8.113599 9.453339 7.184771 8.103844 39 H 6.780039 9.960381 11.202509 9.464333 10.411021 40 H 7.129466 9.193722 9.065278 9.031191 9.976160 41 H 4.917752 7.123469 6.762828 6.577099 7.510522 42 H 5.281669 6.500107 2.249805 3.356379 3.543244 43 H 4.722843 6.973509 3.796151 2.595329 2.712033 6 7 8 9 10 6 N 0.000000 7 N 2.252294 0.000000 8 N 2.186023 1.350609 0.000000 9 N 8.194141 6.629232 6.143512 0.000000 10 N 15.699753 14.240179 13.663650 7.616774 0.000000 11 C 1.354446 1.321188 2.087491 7.830444 15.436475 12 C 1.320169 2.199027 1.342679 7.192705 14.598806 13 C 3.610127 2.430290 1.454161 4.887142 12.322169 14 C 4.487425 2.883586 2.440604 3.775084 11.374822 15 C 4.936602 3.751337 3.281159 3.618602 11.009159 16 C 5.578824 4.260566 4.216778 4.039912 11.166297 17 C 6.180887 5.224165 5.156019 4.825757 11.402839 18 C 6.446093 5.888668 5.518921 5.078862 11.253451 19 C 5.643609 5.333131 4.705086 5.042043 11.486861 20 C 4.724102 4.236771 3.487277 4.557228 11.538912 21 C 5.788763 4.349575 3.764609 2.408870 9.952737 22 C 7.090866 5.404344 5.044811 1.299885 8.874400 23 C 9.189606 7.253981 7.174426 2.307204 7.768663 24 C 9.307342 7.570557 7.248275 1.377491 6.864377 25 C 10.638139 8.983051 8.574273 2.458934 5.389454 26 C 11.810920 10.036482 9.734813 3.740346 4.832047 27 C 13.048367 11.339524 10.970081 4.878656 3.509488 28 C 13.229142 11.692746 11.176902 5.072410 2.595970 29 C 12.202550 10.811840 10.190689 4.224662 3.510003 30 C 10.872814 9.438151 8.850752 2.839087 4.833796 31 C 14.592825 13.101934 12.549420 6.477195 1.157669 32 H 2.149836 2.100504 3.127849 8.591531 16.204706 33 H 2.150389 3.226304 2.129772 7.325306 14.503855 34 H 5.888705 4.247447 4.480146 4.145185 11.263419 35 H 7.495985 6.973141 6.594904 5.454446 10.938949 36 H 6.040302 4.896086 4.043948 2.558571 9.705214 37 H 10.046247 8.028961 8.066323 3.349861 7.732492 38 H 11.843776 9.941603 9.778029 4.094335 5.636127 39 H 13.957631 12.176622 11.873225 5.844805 3.486805 40 H 12.529487 11.294816 10.572073 4.859831 3.487499 41 H 10.097977 8.814428 8.125150 2.462906 5.653510 42 H 3.931068 3.305055 2.068261 4.938472 12.113610 43 H 4.150506 2.778992 2.085092 5.084197 12.383020 11 12 13 14 15 11 C 0.000000 12 C 2.089926 0.000000 13 C 3.479685 2.540047 0.000000 14 C 4.069120 3.616014 1.516388 0.000000 15 C 4.681393 4.119976 2.675936 1.551909 0.000000 16 C 5.093733 5.053173 3.894830 2.588139 1.486067 17 C 5.831974 5.753084 4.988797 3.821866 2.458665 18 C 6.397847 5.882791 5.296603 4.360664 2.818896 19 C 5.811923 4.924498 4.468128 3.847421 2.409161 20 C 4.856594 3.853744 3.144433 2.659577 1.476171 21 C 5.496274 4.794381 2.596643 1.473357 1.573014 22 C 6.624722 6.175062 3.876729 2.617573 2.674815 23 C 8.507268 8.399701 6.078299 4.784782 4.870516 24 C 8.809036 8.376803 6.024537 4.829299 4.737356 25 C 10.211599 9.647971 7.297918 6.183253 5.984961 26 C 11.289833 10.866605 8.475256 7.327529 7.205062 27 C 12.585113 12.059736 9.677315 8.578490 8.386166 28 C 12.902702 12.167360 9.853772 8.844464 8.533442 29 C 11.980533 11.100724 8.869331 7.931372 7.540929 30 C 10.613949 9.795816 7.543472 6.561009 6.204688 31 C 14.303939 13.507186 11.214479 10.242510 9.897696 32 H 1.080056 3.133624 4.461514 4.888878 5.458783 33 H 3.149272 1.080137 2.876588 4.054358 4.409720 34 H 5.167538 5.475840 4.172032 2.769188 2.227002 35 H 7.471014 6.932656 6.313192 5.337632 3.788184 36 H 5.969349 4.896089 2.760767 2.186926 2.209528 37 H 9.276180 9.321822 7.023100 5.724917 5.841127 38 H 11.208743 10.976578 8.573704 7.379113 7.372982 39 H 13.435142 12.998906 10.593128 9.473659 9.326560 40 H 12.417731 11.385738 9.256489 8.416082 7.945513 41 H 9.941598 8.985550 6.830850 5.934545 5.495214 42 H 4.143340 2.665488 1.087462 2.174607 2.891189 43 H 3.891583 3.179831 1.093639 2.118364 3.542711 16 17 18 19 20 16 C 0.000000 17 C 1.345814 0.000000 18 C 2.417400 1.457805 0.000000 19 C 2.741412 2.356727 1.340828 0.000000 20 C 2.445487 2.739721 2.365590 1.327761 0.000000 21 C 2.636878 3.724071 4.038891 3.609324 2.649600 22 C 3.098075 4.132217 4.638581 4.568431 3.882724 23 C 4.721615 5.564059 6.294601 6.599331 6.141591 24 C 4.847873 5.580095 5.999664 6.181254 5.792005 25 C 6.114412 6.675431 6.906225 7.112568 6.867227 26 C 7.190472 7.740201 8.085410 8.400087 8.173267 27 C 8.402156 8.850579 9.062809 9.378528 9.240566 28 C 8.682287 9.033560 9.019910 9.246704 9.190793 29 C 7.825095 8.150348 7.989127 8.103018 8.059629 30 C 6.508692 6.930967 6.864970 6.953201 6.815408 31 C 10.051686 10.332953 10.236534 10.467865 10.477604 32 H 5.635566 6.305284 6.999678 6.561611 5.709322 33 H 5.511694 6.117965 5.996679 4.872396 3.853985 34 H 1.082791 2.109390 3.403328 3.823651 3.432827 35 H 3.300034 2.197768 1.087962 2.160456 3.330944 36 H 3.479015 4.377865 4.351503 3.678075 2.728544 37 H 5.537996 6.322170 7.143112 7.555327 7.143346 38 H 7.238619 7.862055 8.391547 8.769009 8.480503 39 H 9.266987 9.716865 10.001454 10.374338 10.237064 40 H 8.323090 8.561721 8.219977 8.252668 8.282259 41 H 5.953386 6.350836 6.134402 6.088315 5.950692 42 H 4.302408 5.238512 5.247077 4.221344 2.924644 43 H 4.677947 5.874441 6.279862 5.503924 4.183485 21 22 23 24 25 21 C 0.000000 22 C 1.477483 0.000000 23 C 3.888633 2.423350 0.000000 24 C 3.612850 2.216593 1.367973 0.000000 25 C 4.863865 3.586891 2.540280 1.475068 0.000000 26 C 6.097497 4.721990 3.024836 2.507475 1.400808 27 C 7.281957 5.973720 4.407889 3.778617 2.421851 28 C 7.448714 6.305889 5.209618 4.268428 2.793484 29 C 6.485935 5.516342 4.953456 3.763937 2.421355 30 C 5.124639 4.130301 3.772106 2.484916 1.400309 31 C 8.829694 7.726808 6.623798 5.706717 4.231785 32 H 6.327887 7.345064 9.055091 9.481225 10.915095 33 H 4.995851 6.446512 8.779689 8.591875 9.766482 34 H 2.971832 3.082940 4.285544 4.713128 6.066717 35 H 4.830381 5.232175 6.640617 6.256223 6.977128 36 H 1.085419 2.128507 4.483348 3.905356 4.935664 37 H 4.931076 3.482365 1.079876 2.211129 2.944128 38 H 6.292803 4.840526 2.725158 2.734239 2.161295 39 H 8.227732 6.869460 5.071631 4.655394 3.406582 40 H 6.948744 6.154927 5.896694 4.634509 3.406163 41 H 4.465742 3.729163 4.035630 2.673040 2.145217 42 H 2.752088 4.144767 6.481504 6.198036 7.338942 43 H 3.074086 4.097232 6.077663 6.104165 7.369534 26 27 28 29 30 26 C 0.000000 27 C 1.385615 0.000000 28 C 2.407779 1.399713 0.000000 29 C 2.788378 2.425816 1.398645 0.000000 30 C 2.414760 2.789888 2.408693 1.386751 0.000000 31 C 3.722223 2.455790 1.438301 2.456618 3.724198 32 H 11.930347 13.254388 13.646937 12.779441 11.401817 33 H 11.044414 12.167296 12.153973 11.012757 9.763480 34 H 6.997143 8.279566 8.731147 8.016257 6.683573 35 H 8.105739 8.967428 8.843947 7.831157 6.832291 36 H 6.255639 7.318473 7.300595 6.213327 4.923554 37 H 2.914318 4.248171 5.283749 5.309556 4.311231 38 H 1.084633 2.133801 3.386226 3.872916 3.402448 39 H 2.149942 1.084063 2.154743 3.405970 3.873916 40 H 3.872536 3.406007 2.153482 1.084190 2.150738 41 H 3.392250 3.873193 3.395342 2.149260 1.083390 42 H 8.598993 9.711332 9.733602 8.647209 7.381653 43 H 8.461147 9.670853 9.918789 9.013050 7.703949 31 32 33 34 35 31 C 0.000000 32 H 15.062576 0.000000 33 H 13.445044 4.164656 0.000000 34 H 10.130218 5.575001 6.080507 0.000000 35 H 9.975866 8.047526 6.987129 4.186191 0.000000 36 H 8.619430 6.897247 4.864744 3.982195 5.067754 37 H 6.626422 9.744010 9.757379 4.973564 7.431100 38 H 4.587521 11.773712 11.253776 6.884824 8.476811 39 H 2.671792 14.064100 13.145989 9.063882 9.889809 40 H 2.672965 13.262723 11.199080 8.633652 7.997466 41 H 4.603005 10.778186 8.881308 6.278202 6.140177 42 H 11.040497 5.192798 2.567618 4.789994 6.204087 43 H 11.276973 4.794908 3.540228 4.766426 7.276824 36 37 38 39 40 36 H 0.000000 37 H 5.557116 0.000000 38 H 6.606471 2.254294 0.000000 39 H 8.318693 4.702684 2.462410 0.000000 40 H 6.535747 6.331473 4.957040 4.297702 0.000000 41 H 4.117910 4.781644 4.293219 4.957240 2.486311 42 H 2.492892 7.490590 8.829052 10.679413 8.913892 43 H 3.221700 6.961577 8.493926 10.539817 9.451909 41 42 43 41 H 0.000000 42 H 6.563589 0.000000 43 H 7.077722 1.782539 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250698 0.0636186 0.0616837 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.2320776423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.004562 -0.005007 0.003454 Rot= 1.000000 0.000123 -0.000034 -0.000196 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2127 1819. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2279 1516. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262106 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 -0.000086919 0.000039578 -0.000125351 2 9 0.000091460 0.000037891 0.000046242 3 9 0.000000030 0.000267576 -0.000030106 4 8 0.000083778 0.000171070 0.000457447 5 1 0.000061010 -0.000146660 -0.000646223 6 7 -0.000103170 -0.000045365 0.000275926 7 7 0.000030900 -0.000078935 0.000085513 8 7 -0.000112640 -0.000062191 0.000282410 9 7 -0.000119754 -0.000083804 -0.000021889 10 7 0.000003917 -0.000109680 -0.000096551 11 6 -0.000000222 0.000145469 -0.000029627 12 6 0.000220170 -0.000184109 -0.000230521 13 6 -0.000065585 0.000043726 -0.000131846 14 6 -0.000039829 -0.000128154 0.000028474 15 6 -0.000147355 0.000200285 -0.000190445 16 6 0.000086808 -0.000068409 0.000012854 17 6 -0.000124278 0.000132425 -0.000018638 18 6 0.000136463 -0.000381289 -0.000066583 19 6 0.000069586 0.000320398 0.000000058 20 6 -0.000282852 -0.000176436 0.000122228 21 6 0.000090486 -0.000076071 0.000104848 22 6 0.000019720 -0.000120928 0.000152659 23 6 0.000211458 0.000100336 -0.000020248 24 6 -0.000018536 0.000123291 -0.000016078 25 6 0.000002615 -0.000011886 -0.000011218 26 6 0.000056196 0.000167624 -0.000025933 27 6 0.000078924 0.000103355 -0.000145968 28 6 -0.000044995 -0.000065907 0.000093081 29 6 -0.000048251 -0.000180026 -0.000010941 30 6 -0.000035289 -0.000130938 -0.000032917 31 6 -0.000014540 0.000226650 0.000208450 32 1 -0.000015796 -0.000042932 -0.000089352 33 1 0.000003203 0.000096412 -0.000049232 34 1 -0.000055351 -0.000052534 0.000033717 35 1 -0.000054391 0.000055053 -0.000001973 36 1 0.000033668 0.000081270 0.000049974 37 1 -0.000034828 -0.000052984 0.000042561 38 1 0.000006104 -0.000090084 -0.000049884 39 1 -0.000021860 0.000002268 0.000074659 40 1 -0.000007149 0.000055589 0.000051680 41 1 0.000035798 0.000008673 -0.000089891 42 1 0.000015959 0.000013341 0.000049656 43 1 0.000095334 -0.000102956 -0.000041024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646223 RMS 0.000132432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661446 RMS 0.000105775 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.83D-06 DEPred=-1.42D-05 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.1795D-02 Trust test= 6.24D-01 RLast= 2.73D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00817 0.00985 0.01051 0.01098 0.01195 Eigenvalues --- 0.01440 0.01557 0.01574 0.01610 0.01641 Eigenvalues --- 0.01730 0.01786 0.01835 0.01875 0.01965 Eigenvalues --- 0.02087 0.02091 0.02100 0.02114 0.02147 Eigenvalues --- 0.02152 0.02182 0.02182 0.02206 0.02210 Eigenvalues --- 0.02213 0.02236 0.02378 0.02402 0.02446 Eigenvalues --- 0.02502 0.02556 0.02568 0.02605 0.02705 Eigenvalues --- 0.02762 0.03047 0.04572 0.05194 0.05479 Eigenvalues --- 0.06749 0.09191 0.09313 0.11584 0.12516 Eigenvalues --- 0.13573 0.15673 0.15842 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16108 Eigenvalues --- 0.16114 0.17515 0.18587 0.20506 0.20676 Eigenvalues --- 0.22014 0.22460 0.22982 0.23064 0.23205 Eigenvalues --- 0.23546 0.23800 0.24139 0.24509 0.24535 Eigenvalues --- 0.24684 0.24983 0.24998 0.25000 0.25000 Eigenvalues --- 0.25589 0.28890 0.30386 0.30470 0.30803 Eigenvalues --- 0.32498 0.33409 0.33469 0.34375 0.34763 Eigenvalues --- 0.34903 0.35000 0.35174 0.35252 0.35290 Eigenvalues --- 0.35382 0.35435 0.35486 0.35568 0.35607 Eigenvalues --- 0.35814 0.35928 0.35949 0.36804 0.39813 Eigenvalues --- 0.41650 0.42037 0.42503 0.45584 0.45724 Eigenvalues --- 0.46601 0.47179 0.47865 0.48056 0.48558 Eigenvalues --- 0.49442 0.51289 0.52215 0.54275 0.54561 Eigenvalues --- 0.55404 0.56020 0.57205 0.58891 0.60281 Eigenvalues --- 0.62268 0.64525 1.29611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.35603833D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82031 0.25733 0.09674 -0.17439 Iteration 1 RMS(Cart)= 0.00240395 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29637 -0.00006 -0.00001 -0.00011 -0.00012 3.29625 R2 3.24040 0.00004 -0.00011 0.00018 0.00007 3.24047 R3 2.53186 -0.00011 0.00038 -0.00035 0.00004 2.53190 R4 2.55183 0.00006 -0.00025 0.00026 0.00001 2.55185 R5 1.84644 0.00066 -0.00136 0.00190 0.00055 1.84699 R6 2.60790 -0.00004 -0.00010 -0.00008 -0.00018 2.60772 R7 2.55953 -0.00012 0.00039 -0.00057 -0.00018 2.55935 R8 2.49476 -0.00018 0.00057 -0.00071 -0.00014 2.49462 R9 2.55228 0.00005 0.00001 -0.00017 -0.00016 2.55212 R10 2.49668 0.00002 -0.00008 0.00016 0.00008 2.49677 R11 2.53730 0.00010 -0.00036 0.00046 0.00009 2.53739 R12 2.74797 -0.00023 0.00013 -0.00026 -0.00013 2.74784 R13 2.45643 -0.00008 0.00017 -0.00019 -0.00002 2.45641 R14 2.60308 -0.00019 0.00033 -0.00063 -0.00030 2.60278 R15 2.18768 -0.00013 0.00008 -0.00012 -0.00004 2.18763 R16 2.04101 0.00010 -0.00013 0.00024 0.00011 2.04112 R17 2.04116 0.00007 -0.00016 0.00026 0.00009 2.04126 R18 2.86556 -0.00002 -0.00010 0.00012 0.00002 2.86558 R19 2.05501 0.00003 -0.00019 0.00021 0.00002 2.05503 R20 2.06668 0.00011 -0.00028 0.00046 0.00018 2.06686 R21 2.93268 0.00041 0.00023 0.00071 0.00094 2.93362 R22 2.78424 0.00010 -0.00019 0.00011 -0.00008 2.78416 R23 2.80826 -0.00000 -0.00024 0.00019 -0.00005 2.80821 R24 2.78956 0.00019 -0.00028 0.00034 0.00006 2.78962 R25 2.97257 0.00001 0.00002 0.00040 0.00042 2.97299 R26 2.54322 0.00001 -0.00002 0.00002 -0.00000 2.54322 R27 2.04618 0.00006 -0.00010 0.00017 0.00006 2.04624 R28 2.75485 -0.00016 -0.00016 -0.00018 -0.00034 2.75451 R29 2.53380 -0.00002 0.00031 -0.00019 0.00012 2.53392 R30 2.05595 0.00007 -0.00016 0.00025 0.00009 2.05604 R31 2.50910 0.00001 0.00033 -0.00017 0.00016 2.50926 R32 2.79204 -0.00000 -0.00003 0.00000 -0.00003 2.79201 R33 2.05114 0.00010 -0.00023 0.00036 0.00013 2.05128 R34 2.58510 -0.00002 0.00002 -0.00002 -0.00000 2.58509 R35 2.04067 0.00008 -0.00015 0.00024 0.00009 2.04076 R36 2.78747 -0.00004 0.00013 -0.00016 -0.00003 2.78745 R37 2.64714 -0.00010 0.00018 -0.00029 -0.00011 2.64703 R38 2.64620 -0.00013 0.00018 -0.00040 -0.00022 2.64599 R39 2.61843 0.00007 -0.00011 0.00025 0.00014 2.61857 R40 2.04966 0.00009 -0.00021 0.00033 0.00012 2.04978 R41 2.64507 -0.00005 0.00009 -0.00019 -0.00009 2.64498 R42 2.04858 0.00006 -0.00015 0.00022 0.00007 2.04865 R43 2.64306 -0.00002 -0.00000 -0.00004 -0.00004 2.64301 R44 2.71800 0.00015 -0.00025 0.00049 0.00024 2.71824 R45 2.62058 0.00011 -0.00016 0.00036 0.00020 2.62078 R46 2.04882 0.00006 -0.00016 0.00023 0.00007 2.04889 R47 2.04731 0.00008 -0.00019 0.00032 0.00013 2.04744 A1 1.55232 -0.00011 0.00048 -0.00077 -0.00029 1.55203 A2 1.87209 -0.00001 0.00043 -0.00031 0.00011 1.87220 A3 1.79366 0.00014 0.00060 -0.00081 -0.00022 1.79344 A4 1.79341 -0.00002 0.00040 -0.00055 -0.00014 1.79327 A5 1.91058 -0.00002 0.00035 -0.00040 -0.00005 1.91053 A6 2.09545 -0.00023 -0.00002 0.00008 0.00005 2.09550 A7 2.27712 0.00025 -0.00032 0.00032 0.00000 2.27712 A8 1.95013 0.00004 0.00001 -0.00003 -0.00003 1.95010 A9 2.00104 -0.00004 -0.00075 0.00099 0.00025 2.00129 A10 2.15791 -0.00001 0.00056 -0.00079 -0.00024 2.15767 A11 2.12423 0.00005 0.00019 -0.00020 -0.00001 2.12422 A12 1.92604 -0.00006 -0.00060 0.00077 0.00017 1.92621 A13 2.21582 -0.00004 0.00063 -0.00092 -0.00029 2.21553 A14 2.14129 0.00009 -0.00003 0.00014 0.00011 2.14140 A15 1.92812 -0.00024 -0.00058 0.00058 -0.00000 1.92812 A16 1.88603 0.00020 0.00045 -0.00003 0.00043 1.88645 A17 1.90289 -0.00010 0.00014 -0.00083 -0.00069 1.90220 A18 1.95851 0.00010 0.00037 -0.00017 0.00020 1.95872 A19 1.87453 0.00006 -0.00029 0.00028 -0.00001 1.87451 A20 1.91329 -0.00003 -0.00010 0.00014 0.00004 1.91333 A21 1.97886 -0.00033 0.00035 -0.00085 -0.00050 1.97836 A22 2.01281 0.00000 -0.00091 0.00102 0.00011 2.01292 A23 1.99884 0.00016 0.00025 -0.00025 0.00000 1.99884 A24 2.11898 0.00031 0.00011 0.00056 0.00067 2.11965 A25 2.10429 0.00013 0.00002 -0.00001 0.00001 2.10429 A26 2.03903 -0.00019 -0.00018 -0.00035 -0.00053 2.03850 A27 2.14427 0.00028 0.00043 0.00077 0.00120 2.14547 A28 1.94236 -0.00004 -0.00003 0.00011 0.00008 1.94243 A29 2.07786 -0.00001 -0.00020 0.00012 -0.00008 2.07778 A30 2.10559 0.00001 0.00007 -0.00061 -0.00053 2.10506 A31 2.10176 -0.00001 0.00004 -0.00011 -0.00008 2.10168 A32 2.08352 0.00004 -0.00019 0.00035 0.00016 2.08368 A33 2.09782 -0.00003 0.00016 -0.00025 -0.00008 2.09774 A34 2.11267 -0.00000 -0.00007 -0.00013 -0.00020 2.11246 A35 2.07499 -0.00002 0.00000 -0.00013 -0.00013 2.07486 A36 2.07842 0.00002 0.00014 0.00007 0.00021 2.07864 A37 2.00121 0.00016 -0.00009 0.00065 0.00056 2.00177 A38 2.07100 -0.00007 0.00017 -0.00038 -0.00022 2.07078 A39 2.18697 -0.00009 0.00018 -0.00057 -0.00039 2.18658 A40 2.17926 -0.00015 -0.00027 -0.00037 -0.00065 2.17861 A41 2.06455 0.00029 0.00017 0.00024 0.00041 2.06496 A42 2.14054 -0.00035 -0.00025 -0.00049 -0.00075 2.13980 A43 2.06577 0.00006 0.00020 0.00032 0.00051 2.06628 A44 2.18188 -0.00020 -0.00008 0.00026 0.00018 2.18205 A45 2.03562 0.00019 -0.00019 0.00028 0.00008 2.03570 A46 2.13798 -0.00018 -0.00057 0.00033 -0.00025 2.13774 A47 1.93912 0.00011 0.00015 -0.00037 -0.00021 1.93891 A48 1.94401 0.00000 0.00037 -0.00044 -0.00007 1.94395 A49 1.99330 0.00007 -0.00035 0.00060 0.00025 1.99355 A50 2.19258 0.00006 -0.00001 0.00012 0.00012 2.19270 A51 2.09723 -0.00012 0.00036 -0.00071 -0.00035 2.09688 A52 1.93297 0.00006 -0.00040 0.00065 0.00025 1.93322 A53 2.10209 -0.00002 0.00003 -0.00024 -0.00021 2.10188 A54 2.24812 -0.00004 0.00037 -0.00042 -0.00005 2.24807 A55 1.99592 -0.00006 0.00027 -0.00041 -0.00014 1.99578 A56 2.07775 -0.00003 0.00014 -0.00021 -0.00007 2.07769 A57 2.20948 0.00009 -0.00041 0.00063 0.00021 2.20970 A58 2.11776 0.00008 -0.00036 0.00053 0.00017 2.11793 A59 2.08674 -0.00004 0.00013 -0.00019 -0.00007 2.08667 A60 2.07868 -0.00004 0.00024 -0.00034 -0.00010 2.07858 A61 2.10699 0.00004 -0.00016 0.00023 0.00007 2.10706 A62 2.09939 -0.00006 0.00027 -0.00042 -0.00015 2.09924 A63 2.07676 0.00002 -0.00011 0.00019 0.00008 2.07684 A64 2.08810 0.00007 -0.00027 0.00040 0.00013 2.08823 A65 2.10404 0.00002 -0.00017 0.00027 0.00010 2.10415 A66 2.09103 -0.00009 0.00044 -0.00067 -0.00023 2.09080 A67 2.09778 -0.00015 0.00059 -0.00086 -0.00027 2.09751 A68 2.09147 0.00010 -0.00024 0.00039 0.00015 2.09162 A69 2.09393 0.00005 -0.00035 0.00048 0.00012 2.09405 A70 2.08932 0.00008 -0.00040 0.00057 0.00017 2.08949 A71 2.09037 -0.00009 0.00046 -0.00067 -0.00021 2.09016 A72 2.10349 0.00000 -0.00006 0.00010 0.00004 2.10353 A73 2.10547 0.00000 0.00001 0.00000 0.00001 2.10548 A74 2.07557 -0.00005 0.00032 -0.00049 -0.00017 2.07540 A75 2.10214 0.00005 -0.00033 0.00049 0.00016 2.10230 A76 3.14268 -0.00015 -0.00094 -0.00105 -0.00199 3.14069 A77 3.14176 -0.00000 -0.00008 0.00024 0.00016 3.14191 D1 0.01295 -0.00008 0.00003 -0.00233 -0.00230 0.01065 D2 -3.14155 -0.00004 -0.00009 -0.00102 -0.00112 3.14052 D3 -0.01426 0.00008 0.00005 0.00219 0.00224 -0.01202 D4 3.12461 0.00002 0.00017 0.00052 0.00069 3.12529 D5 -0.86804 -0.00008 0.00015 -0.00156 -0.00141 -0.86945 D6 1.68676 0.00001 -0.00048 -0.00027 -0.00075 1.68601 D7 2.90661 -0.00006 -0.00069 -0.00006 -0.00075 2.90586 D8 -0.00783 -0.00000 0.00013 -0.00035 -0.00021 -0.00805 D9 3.13353 0.00002 0.00005 0.00032 0.00037 3.13390 D10 0.00788 -0.00004 -0.00030 -0.00028 -0.00058 0.00730 D11 -3.12566 0.00004 -0.00105 0.00175 0.00070 -3.12496 D12 0.00075 -0.00006 -0.00027 -0.00093 -0.00120 -0.00045 D13 3.13431 -0.00004 -0.00018 -0.00058 -0.00076 3.13355 D14 0.00449 0.00004 0.00008 0.00080 0.00088 0.00538 D15 -3.13688 0.00002 0.00016 0.00015 0.00031 -3.13657 D16 -0.00575 0.00007 0.00037 0.00079 0.00117 -0.00458 D17 3.12819 -0.00001 0.00110 -0.00114 -0.00005 3.12815 D18 -3.13820 0.00004 0.00027 0.00040 0.00067 -3.13753 D19 -0.00426 -0.00003 0.00100 -0.00154 -0.00055 -0.00480 D20 -0.86636 0.00010 0.00135 0.00045 0.00180 -0.86456 D21 -3.01502 0.00000 0.00096 0.00031 0.00127 -3.01375 D22 1.18972 -0.00002 0.00074 0.00063 0.00137 1.19109 D23 2.26528 0.00013 0.00146 0.00088 0.00234 2.26762 D24 0.11662 0.00003 0.00107 0.00074 0.00181 0.11843 D25 -1.96183 0.00000 0.00085 0.00106 0.00191 -1.95992 D26 -0.00777 0.00005 -0.00009 0.00176 0.00167 -0.00610 D27 -3.13722 0.00002 0.00002 0.00053 0.00055 -3.13667 D28 -0.00370 0.00001 0.00013 0.00000 0.00013 -0.00357 D29 -3.13751 -0.00001 -0.00002 -0.00036 -0.00039 -3.13789 D30 1.18893 -0.00020 -0.00218 0.00053 -0.00165 1.18727 D31 -1.32605 -0.00016 -0.00113 -0.00098 -0.00211 -1.32816 D32 -2.62792 -0.00022 -0.00118 -0.00120 -0.00238 -2.63030 D33 -2.98834 -0.00004 -0.00176 0.00079 -0.00097 -2.98931 D34 0.77987 0.00001 -0.00071 -0.00072 -0.00143 0.77844 D35 -0.52201 -0.00006 -0.00075 -0.00094 -0.00170 -0.52370 D36 -0.88448 0.00002 -0.00185 0.00104 -0.00081 -0.88530 D37 2.88372 0.00006 -0.00080 -0.00047 -0.00127 2.88246 D38 1.58185 0.00000 -0.00085 -0.00069 -0.00154 1.58031 D39 -0.04675 0.00007 0.00085 -0.00100 -0.00015 -0.04690 D40 -2.56340 -0.00000 0.00049 -0.00196 -0.00147 -2.56487 D41 2.45697 -0.00008 0.00020 -0.00008 0.00012 2.45709 D42 -0.05968 -0.00015 -0.00016 -0.00104 -0.00120 -0.06088 D43 0.07405 0.00001 0.00054 -0.00086 -0.00032 0.07372 D44 2.65951 -0.00002 0.00084 -0.00078 0.00006 2.65957 D45 -2.38513 0.00020 -0.00051 0.00110 0.00059 -2.38454 D46 0.20034 0.00018 -0.00021 0.00118 0.00097 0.20131 D47 -2.89480 -0.00010 -0.00033 -0.00012 -0.00045 -2.89525 D48 0.26047 -0.00009 -0.00069 0.00047 -0.00022 0.26025 D49 -0.30880 0.00008 0.00015 0.00099 0.00114 -0.30766 D50 2.84647 0.00009 -0.00020 0.00158 0.00138 2.84785 D51 2.26333 0.00002 -0.00007 0.00016 0.00010 2.26342 D52 -0.86459 0.00003 -0.00042 0.00075 0.00033 -0.86426 D53 0.11154 -0.00006 -0.00041 -0.00029 -0.00070 0.11084 D54 3.08962 -0.00003 0.00032 0.00011 0.00043 3.09005 D55 -2.43529 -0.00007 -0.00069 -0.00104 -0.00173 -2.43702 D56 0.54279 -0.00004 0.00004 -0.00065 -0.00060 0.54219 D57 1.28608 0.00000 -0.00036 -0.00047 -0.00084 1.28524 D58 -2.01903 0.00003 0.00037 -0.00008 0.00029 -2.01874 D59 -0.18732 -0.00012 -0.00030 -0.00087 -0.00117 -0.18849 D60 -2.54653 -0.00005 -0.00044 -0.00004 -0.00048 -2.54701 D61 2.33072 -0.00020 -0.00059 -0.00150 -0.00210 2.32862 D62 -0.02849 -0.00013 -0.00073 -0.00068 -0.00141 -0.02990 D63 3.13835 0.00001 -0.00066 0.00098 0.00032 3.13866 D64 -0.20315 -0.00001 -0.00024 -0.00013 -0.00036 -0.20352 D65 -0.01703 -0.00000 -0.00030 0.00039 0.00008 -0.01695 D66 2.92465 -0.00003 0.00012 -0.00072 -0.00060 2.92405 D67 -2.81859 -0.00002 0.00047 -0.00187 -0.00140 -2.81999 D68 0.54418 -0.00002 -0.00070 -0.00042 -0.00112 0.54306 D69 0.51856 -0.00000 0.00007 -0.00079 -0.00072 0.51784 D70 -2.40186 0.00001 -0.00110 0.00066 -0.00044 -2.40230 D71 -0.28590 0.00006 0.00015 0.00115 0.00130 -0.28460 D72 2.61757 0.00005 0.00140 -0.00036 0.00104 2.61861 D73 2.71538 0.00006 0.00064 0.00006 0.00069 2.71607 D74 -0.25514 -0.00004 -0.00018 -0.00044 -0.00061 -0.25575 D75 -0.15131 0.00000 0.00012 -0.00004 0.00008 -0.15123 D76 2.97667 0.00004 -0.00001 0.00134 0.00133 2.97800 D77 1.16441 -0.00001 -0.00008 0.00050 0.00042 1.16484 D78 -1.99080 0.00003 -0.00021 0.00188 0.00167 -1.98912 D79 -2.76146 -0.00003 -0.00003 -0.00030 -0.00032 -2.76178 D80 0.36652 0.00001 -0.00016 0.00109 0.00093 0.36745 D81 0.01339 -0.00006 -0.00012 -0.00174 -0.00186 0.01153 D82 -3.13669 -0.00005 0.00006 -0.00135 -0.00129 -3.13798 D83 -3.12519 -0.00000 -0.00024 0.00011 -0.00013 -3.12532 D84 0.00792 0.00001 -0.00007 0.00050 0.00043 0.00836 D85 -3.01274 0.00002 0.00019 0.00073 0.00093 -3.01181 D86 0.12953 0.00002 0.00019 0.00068 0.00087 0.13040 D87 0.13769 0.00000 0.00001 0.00032 0.00033 0.13803 D88 -3.00322 0.00000 0.00001 0.00027 0.00027 -3.00294 D89 -3.13363 -0.00000 0.00012 -0.00019 -0.00007 -3.13370 D90 0.01779 0.00000 -0.00003 0.00012 0.00009 0.01788 D91 0.00728 -0.00000 0.00012 -0.00013 -0.00001 0.00728 D92 -3.12448 0.00000 -0.00003 0.00018 0.00015 -3.12433 D93 3.13505 0.00000 -0.00009 0.00017 0.00008 3.13513 D94 -0.00532 0.00000 -0.00005 0.00011 0.00006 -0.00526 D95 -0.00587 0.00000 -0.00009 0.00011 0.00002 -0.00585 D96 3.13694 0.00000 -0.00005 0.00005 0.00000 3.13694 D97 -0.00368 -0.00000 -0.00003 -0.00001 -0.00004 -0.00372 D98 -3.14062 0.00000 -0.00014 0.00022 0.00008 -3.14054 D99 3.12821 -0.00001 0.00012 -0.00032 -0.00020 3.12802 D100 -0.00873 -0.00000 0.00001 -0.00009 -0.00008 -0.00880 D101 -0.00141 0.00000 -0.00010 0.00017 0.00007 -0.00134 D102 -3.14004 -0.00000 0.00003 -0.00003 -0.00000 -3.14004 D103 3.13557 -0.00000 0.00001 -0.00006 -0.00005 3.13552 D104 -0.00307 -0.00000 0.00014 -0.00026 -0.00012 -0.00319 D105 0.00279 -0.00000 0.00014 -0.00019 -0.00005 0.00274 D106 -3.14001 -0.00000 0.00010 -0.00014 -0.00004 -3.14005 D107 3.14142 0.00000 0.00001 0.00001 0.00002 3.14144 D108 -0.00138 0.00000 -0.00003 0.00006 0.00003 -0.00135 D109 0.00089 -0.00000 -0.00004 0.00005 0.00001 0.00090 D110 3.14125 0.00000 -0.00008 0.00010 0.00003 3.14128 D111 -3.13948 0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D112 0.00088 0.00000 -0.00004 0.00006 0.00002 0.00089 Item Value Threshold Converged? Maximum Force 0.000661 0.000002 NO RMS Force 0.000106 0.000001 NO Maximum Displacement 0.011440 0.000006 NO RMS Displacement 0.002404 0.000004 NO Predicted change in Energy=-4.559524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.570631 5.338869 7.257152 2 9 0 -1.132876 7.966580 3.815635 3 9 0 3.866873 9.624128 3.816567 4 8 0 3.098603 5.644652 4.900232 5 1 0 3.283103 5.388116 3.975340 6 7 0 5.309641 7.386801 0.963862 7 7 0 4.435478 5.987935 2.497632 8 7 0 4.972921 7.070300 3.100594 9 7 0 2.032300 7.552688 8.473135 10 7 0 -0.318113 9.367566 15.487675 11 6 0 4.658968 6.226377 1.217455 12 6 0 5.485004 7.892398 2.170624 13 6 0 4.922373 7.197882 4.548199 14 6 0 3.514001 6.951637 5.053488 15 6 0 2.401295 8.023958 4.905234 16 6 0 1.041746 7.535037 4.557532 17 6 0 0.095856 8.394362 4.135553 18 6 0 0.330899 9.827028 4.265531 19 6 0 1.619657 10.191458 4.200042 20 6 0 2.649457 9.365009 4.340282 21 6 0 3.034217 7.605604 6.283444 22 6 0 2.252181 6.941995 7.346908 23 6 0 0.948391 5.549732 8.841080 24 6 0 1.293899 6.776293 9.338595 25 6 0 0.946727 7.316444 10.666560 26 6 0 0.333451 6.517988 11.640448 27 6 0 0.004442 7.041311 12.880614 28 6 0 0.292001 8.381259 13.165056 29 6 0 0.909593 9.187298 12.203272 30 6 0 1.233253 8.654223 10.964545 31 6 0 -0.045983 8.928307 14.451750 32 1 0 4.340875 5.538474 0.447878 33 1 0 5.957912 8.831355 2.418658 34 1 0 0.813956 6.481321 4.659040 35 1 0 -0.484645 10.460424 4.608254 36 1 0 3.654477 8.400406 6.685758 37 1 0 0.366939 4.769056 9.308722 38 1 0 0.117390 5.474912 11.435810 39 1 0 -0.469262 6.420639 13.632706 40 1 0 1.130521 10.223974 12.431393 41 1 0 1.711604 9.267955 10.210624 42 1 0 5.287176 8.187574 4.812822 43 1 0 5.568068 6.436675 4.995302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.104689 0.000000 3 F 5.955989 5.267349 0.000000 4 O 2.825468 4.947031 4.195330 0.000000 5 H 3.702064 5.116137 4.278994 0.977383 0.000000 6 N 7.601297 7.069285 3.901940 4.839296 4.143742 7 N 5.593001 6.054645 3.909578 2.770842 1.967580 8 N 5.643617 6.212517 2.873674 2.963822 2.539765 9 N 2.567635 5.646411 5.416654 4.188465 5.145876 10 N 9.356243 11.784020 12.401399 11.731496 12.701915 11 C 6.841303 6.582120 4.350576 4.041781 3.193996 12 C 6.907647 6.819670 2.885544 4.265915 3.791674 13 C 4.693456 6.147649 2.745184 2.421278 2.508111 14 C 3.351692 4.914861 2.965923 1.379947 1.913195 15 C 3.664864 3.698768 2.427686 2.479387 2.930862 16 C 3.520059 2.337867 3.590916 2.814543 3.157831 17 C 4.610355 1.339824 3.979277 4.142719 4.384259 18 C 5.534465 2.409629 3.570133 5.055225 5.338881 19 C 5.735499 3.560097 2.349233 4.832286 5.088186 20 C 5.087416 4.066559 1.350378 3.788975 4.043558 21 C 2.868498 4.856445 3.294425 2.400573 3.210380 22 C 1.744300 4.997827 4.718514 2.895816 3.852896 23 C 1.714781 5.952136 7.096758 4.490289 5.399299 24 C 2.544636 6.148911 6.724816 4.923071 5.886295 25 C 3.990504 7.189061 7.795836 6.377773 7.345034 26 C 4.704702 8.091738 9.129419 7.337526 8.290412 27 C 6.080673 9.182780 10.185591 8.672426 9.632579 28 C 6.767153 9.466462 10.085567 9.147313 10.117138 29 C 6.301705 8.718617 8.903547 8.406931 9.368362 30 C 4.984994 7.561636 7.679209 7.022317 7.982376 31 C 8.201204 10.734673 11.353489 10.578388 11.548633 32 H 7.353931 6.870185 5.316513 4.623631 3.685712 33 H 7.406532 7.278644 2.637249 4.948630 4.629660 34 H 2.937335 2.589881 4.461760 2.444954 2.785540 35 H 6.121368 2.695868 4.501319 6.009706 6.350182 36 H 3.747254 5.598621 3.126478 3.330357 4.069174 37 H 2.445915 6.530513 8.123117 5.259604 6.110009 38 H 4.426240 8.114102 9.451322 7.185417 8.104807 39 H 6.780788 9.960181 11.199151 9.465089 10.412064 40 H 7.129567 9.189672 9.058844 9.031163 9.976169 41 H 4.917376 7.119026 6.756923 6.576652 7.510095 42 H 5.282289 6.500792 2.252437 3.356180 3.543254 43 H 4.722356 6.973871 3.800439 2.595110 2.713090 6 7 8 9 10 6 N 0.000000 7 N 2.252429 0.000000 8 N 2.186132 1.350526 0.000000 9 N 8.194978 6.627997 6.143627 0.000000 10 N 15.701471 14.239374 13.664270 7.617218 0.000000 11 C 1.354352 1.321233 2.087339 7.829647 15.436243 12 C 1.320097 2.198958 1.342727 7.194317 14.601238 13 C 3.610143 2.430198 1.454095 4.887078 12.322434 14 C 4.487620 2.882749 2.440559 3.775008 11.375152 15 C 4.939520 3.752311 3.283208 3.617758 11.008566 16 C 5.581341 4.260766 4.218150 4.038992 11.165815 17 C 6.185334 5.225513 5.158493 4.824194 11.401279 18 C 6.453185 5.891661 5.523133 5.076546 11.250282 19 C 5.652871 5.338225 4.711135 5.039117 11.482352 20 C 4.731817 4.241445 3.492993 4.554763 11.535635 21 C 5.789938 4.348880 3.765058 2.408606 9.952915 22 C 7.091487 5.403008 5.044806 1.299877 8.874790 23 C 9.189444 7.251974 7.173712 2.306963 7.768985 24 C 9.307795 7.569002 7.248055 1.377333 6.864727 25 C 10.638718 8.981520 8.574070 2.458738 5.389813 26 C 11.811299 10.034872 9.734415 3.740129 4.831749 27 C 13.048888 11.337989 10.969750 4.878482 3.508885 28 C 13.230071 11.691464 11.176897 5.072405 2.596074 29 C 12.203547 10.810515 10.190735 4.224493 3.510992 30 C 10.873682 9.436734 8.850744 2.838834 4.834698 31 C 14.593905 13.100771 12.549515 6.477301 1.157646 32 H 2.149665 2.100584 3.127758 8.590187 16.203815 33 H 2.150214 3.226310 2.129920 7.328172 14.507765 34 H 5.889433 4.246238 4.480250 4.144817 11.263717 35 H 7.503499 6.976065 6.599319 5.452270 10.935442 36 H 6.042107 4.895955 4.044859 2.558280 9.705185 37 H 10.045874 8.026806 8.065460 3.349663 7.732727 38 H 11.843838 9.939824 9.777386 4.094079 5.635604 39 H 13.958109 12.175121 11.872860 5.844700 3.485418 40 H 12.530716 11.293643 10.572299 4.859710 3.488960 41 H 10.098872 8.812960 8.125171 2.462489 5.654816 42 H 3.931441 3.305133 2.068522 4.939149 12.114626 43 H 4.149943 2.778935 2.084610 5.083548 12.382534 11 12 13 14 15 11 C 0.000000 12 C 2.089615 0.000000 13 C 3.479520 2.540033 0.000000 14 C 4.068428 3.616737 1.516399 0.000000 15 C 4.682745 4.123671 2.676885 1.552407 0.000000 16 C 5.094408 5.056439 3.895257 2.588121 1.486039 17 C 5.834162 5.758110 4.989700 3.822012 2.458587 18 C 6.402158 5.890350 5.298485 4.361294 2.819010 19 C 5.818514 4.934077 4.471090 3.848812 2.409628 20 C 4.862221 3.862165 3.147351 2.660914 1.476202 21 C 5.496028 4.796237 2.596622 1.473315 1.573237 22 C 6.623815 6.176433 3.876619 2.617643 2.674818 23 C 8.505638 8.400233 6.077644 4.784720 4.870689 24 C 8.807894 8.377998 6.024239 4.829258 4.736843 25 C 10.210512 9.649280 7.297545 6.183086 5.984081 26 C 11.288663 10.867615 8.474695 7.327481 7.204653 27 C 12.584038 12.060878 9.676761 8.578400 8.385534 28 C 12.901902 12.168968 9.853474 8.844356 8.532376 29 C 11.979693 11.102485 8.869066 7.930985 7.539224 30 C 10.612998 9.797490 7.543211 6.560579 6.202968 31 C 14.303271 13.508922 11.214244 10.242462 9.896615 32 H 1.080112 3.133344 4.461435 4.887985 5.459636 33 H 3.148977 1.080187 2.876721 4.055659 4.414122 34 H 5.166587 5.477412 4.171910 2.768940 2.227102 35 H 7.475388 6.940713 6.315349 5.338444 3.788563 36 H 5.969736 4.898504 2.760939 2.187000 2.209626 37 H 9.274368 9.322140 7.022375 5.724917 5.841549 38 H 11.207382 10.977212 8.572962 7.379141 7.373078 39 H 13.434096 12.999949 10.592550 9.473717 9.326280 40 H 12.417049 11.387763 9.256356 8.415619 7.943425 41 H 9.940585 8.987341 6.830615 5.933802 5.492756 42 H 4.143380 2.665984 1.087473 2.174767 2.891993 43 H 3.891377 3.178810 1.093736 2.118434 3.543449 16 17 18 19 20 16 C 0.000000 17 C 1.345813 0.000000 18 C 2.417394 1.457626 0.000000 19 C 2.741962 2.357050 1.340893 0.000000 20 C 2.445553 2.739516 2.365324 1.327845 0.000000 21 C 2.636986 3.724183 4.039137 3.609458 2.649420 22 C 3.097978 4.131816 4.637847 4.567479 3.881833 23 C 4.722174 5.564235 6.293823 6.598140 6.140615 24 C 4.847456 5.578986 5.997527 6.178526 5.789829 25 C 6.113675 6.673824 6.903292 7.108755 6.864234 26 C 7.190533 7.739552 8.083264 8.396925 8.170792 27 C 8.401991 8.849587 9.060157 9.374682 9.237584 28 C 8.681456 9.031642 9.016280 9.241805 9.187056 29 C 7.823348 8.147331 7.984477 8.097173 8.055143 30 C 6.506848 6.927938 6.860503 6.947726 6.811146 31 C 10.050866 10.330979 10.232731 10.462668 10.473676 32 H 5.635581 6.306761 7.003290 6.567650 5.714374 33 H 5.515787 6.123919 6.005462 4.882997 3.863068 34 H 1.082824 2.109367 3.403226 3.824258 3.433122 35 H 3.300050 2.197507 1.088008 2.160340 3.330817 36 H 3.479162 4.378054 4.351886 3.677926 2.727963 37 H 5.538936 6.322816 7.142699 7.554492 7.142693 38 H 7.239424 7.862404 8.390435 8.766924 8.478841 39 H 9.267352 9.716524 9.999386 10.371008 10.234494 40 H 8.320814 8.557976 8.214515 8.245935 8.277141 41 H 5.950560 6.346675 6.128869 6.081809 5.945579 42 H 4.302866 5.239395 5.249002 4.223949 2.926980 43 H 4.678207 5.875100 6.281321 5.506431 4.185986 21 22 23 24 25 21 C 0.000000 22 C 1.477468 0.000000 23 C 3.888288 2.422977 0.000000 24 C 3.612535 2.216433 1.367973 0.000000 25 C 4.863428 3.586713 2.540404 1.475053 0.000000 26 C 6.097092 4.721842 3.025249 2.507531 1.400748 27 C 7.281526 5.973617 4.408365 3.778735 2.421907 28 C 7.448354 6.305920 5.210102 4.268667 2.793740 29 C 6.485380 5.516176 4.953557 3.763909 2.421355 30 C 5.124040 4.130041 3.772018 2.484756 1.400195 31 C 8.829405 7.726951 6.624437 5.707084 4.232167 32 H 6.327259 7.343645 9.052895 9.479509 10.913426 33 H 4.998703 6.449013 8.781336 8.594290 9.769075 34 H 2.971912 3.083074 4.286652 4.713341 6.066741 35 H 4.831009 5.231614 6.639676 6.253972 6.973988 36 H 1.085490 2.128500 4.482706 3.904819 4.934943 37 H 4.930789 3.482028 1.079922 2.211142 2.944327 38 H 6.292425 4.840329 2.725580 2.734242 2.161200 39 H 8.227403 6.869448 5.072268 4.655601 3.406687 40 H 6.948179 6.154794 5.896784 4.634500 3.406193 41 H 4.464914 3.728697 4.035260 2.672693 2.145067 42 H 2.752679 4.145389 6.481522 6.198435 7.339252 43 H 3.073451 4.096401 6.076026 6.103118 7.368443 26 27 28 29 30 26 C 0.000000 27 C 1.385686 0.000000 28 C 2.407889 1.399664 0.000000 29 C 2.788176 2.425562 1.398623 0.000000 30 C 2.414537 2.789764 2.408882 1.386856 0.000000 31 C 3.722503 2.455965 1.438428 2.456797 3.724535 32 H 11.928642 13.252776 13.645564 12.777985 11.400241 33 H 11.046612 12.169659 12.156899 11.015938 9.766574 34 H 6.998019 8.280288 8.731237 8.015416 6.682567 35 H 8.103322 8.964456 8.839964 7.826177 6.827589 36 H 6.254731 7.317522 7.299856 6.212612 4.922882 37 H 2.914932 4.248878 5.284406 5.309779 4.311238 38 H 1.084696 2.133968 3.386389 3.872776 3.402243 39 H 2.150097 1.084100 2.154589 3.405719 3.873828 40 H 3.872370 3.405759 2.153363 1.084226 2.150887 41 H 3.392052 3.873137 3.395610 2.149506 1.083459 42 H 8.599034 9.711358 9.733915 8.647626 7.382124 43 H 8.459656 9.669419 9.917821 9.012333 7.703246 31 32 33 34 35 31 C 0.000000 32 H 15.061338 0.000000 33 H 13.448103 4.164354 0.000000 34 H 10.130370 5.573330 6.082948 0.000000 35 H 9.971671 8.051084 6.996766 4.185953 0.000000 36 H 8.618742 6.897314 4.868232 3.982339 5.068730 37 H 6.627263 9.741597 9.758803 4.975059 7.430428 38 H 4.587866 11.771852 11.255507 6.886412 8.475453 39 H 2.671778 14.062550 13.148194 9.065153 9.887408 40 H 2.672968 13.261406 11.202587 8.632330 7.991631 41 H 4.603436 10.776516 8.884621 6.276239 6.134496 42 H 11.040843 5.192875 2.568338 4.790057 6.206578 43 H 11.276090 4.794979 3.539148 4.766198 7.278440 36 37 38 39 40 36 H 0.000000 37 H 5.556487 0.000000 38 H 6.605489 2.254997 0.000000 39 H 8.317739 4.703594 2.462704 0.000000 40 H 6.535141 6.331687 4.956935 4.297420 0.000000 41 H 4.117289 4.781385 4.292991 4.957220 2.486653 42 H 2.493772 7.490535 8.828884 10.679373 8.914445 43 H 3.221136 6.959762 8.492057 10.538233 9.451503 41 42 43 41 H 0.000000 42 H 6.564161 0.000000 43 H 7.077291 1.782651 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248249 0.0636318 0.0616890 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0177589694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.001420 0.001995 -0.001275 Rot= 1.000000 -0.000047 0.000018 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2768 1323. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3291 2688. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262496 A.U. after 9 cycles NFock= 9 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 0.000093650 0.000019481 0.000029861 2 9 0.000087297 0.000036867 0.000018848 3 9 0.000125956 -0.000020737 -0.000053225 4 8 -0.000020214 0.000117929 0.000307231 5 1 0.000058296 -0.000088296 -0.000426950 6 7 -0.000101680 -0.000100375 0.000288505 7 7 -0.000066599 0.000026782 -0.000078942 8 7 -0.000014180 0.000089906 0.000240012 9 7 0.000009409 -0.000083750 -0.000045481 10 7 0.000016203 -0.000020790 -0.000076848 11 6 0.000015269 -0.000068831 -0.000148095 12 6 0.000078118 0.000055924 -0.000086888 13 6 -0.000007650 -0.000002980 -0.000080390 14 6 -0.000022673 -0.000036402 0.000061384 15 6 -0.000074422 0.000150034 -0.000156541 16 6 0.000128183 -0.000064784 0.000021466 17 6 -0.000172656 0.000083516 -0.000011889 18 6 0.000106621 -0.000287793 -0.000003647 19 6 0.000034675 0.000266143 -0.000015314 20 6 -0.000161884 -0.000180558 0.000068399 21 6 0.000048593 -0.000051724 0.000049773 22 6 -0.000052669 0.000015509 0.000024449 23 6 -0.000022567 0.000066531 -0.000037973 24 6 0.000010718 0.000012110 0.000032968 25 6 0.000001261 -0.000053735 -0.000004585 26 6 0.000016997 0.000099421 0.000037431 27 6 0.000050544 0.000013791 -0.000119372 28 6 -0.000014613 0.000048317 0.000063137 29 6 -0.000013624 -0.000128425 -0.000065857 30 6 -0.000015392 0.000003794 0.000017431 31 6 -0.000029391 0.000019779 0.000124681 32 1 -0.000011149 -0.000032286 -0.000050436 33 1 -0.000005891 0.000078035 -0.000003932 34 1 -0.000037622 -0.000028468 0.000020715 35 1 -0.000051483 0.000032933 -0.000011758 36 1 0.000012173 0.000047410 0.000020553 37 1 -0.000035049 -0.000021966 0.000033443 38 1 0.000000482 -0.000051633 -0.000026588 39 1 -0.000013460 -0.000005121 0.000041501 40 1 -0.000001727 0.000037626 0.000025474 41 1 0.000016050 0.000003919 -0.000037537 42 1 -0.000002739 0.000043387 0.000004617 43 1 0.000038837 -0.000040492 0.000010368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426950 RMS 0.000090871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438194 RMS 0.000056115 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= -3.89D-06 DEPred=-4.56D-06 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 5.0454D-01 3.3176D-02 Trust test= 8.54D-01 RLast= 1.11D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00739 0.00988 0.01046 0.01096 0.01183 Eigenvalues --- 0.01439 0.01546 0.01574 0.01607 0.01644 Eigenvalues --- 0.01784 0.01786 0.01837 0.01864 0.01963 Eigenvalues --- 0.02083 0.02091 0.02100 0.02144 0.02147 Eigenvalues --- 0.02152 0.02182 0.02182 0.02206 0.02211 Eigenvalues --- 0.02213 0.02344 0.02379 0.02403 0.02482 Eigenvalues --- 0.02496 0.02546 0.02576 0.02613 0.02706 Eigenvalues --- 0.02995 0.03415 0.04580 0.05276 0.05718 Eigenvalues --- 0.07056 0.09196 0.09304 0.11266 0.12478 Eigenvalues --- 0.13565 0.15681 0.15960 0.15975 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16025 Eigenvalues --- 0.16129 0.17777 0.18341 0.20297 0.20730 Eigenvalues --- 0.21997 0.22536 0.22948 0.23154 0.23262 Eigenvalues --- 0.23619 0.23939 0.24156 0.24485 0.24610 Eigenvalues --- 0.24908 0.24979 0.24991 0.25000 0.25000 Eigenvalues --- 0.29016 0.29610 0.30336 0.30698 0.31581 Eigenvalues --- 0.33288 0.33383 0.33854 0.34328 0.34850 Eigenvalues --- 0.34983 0.34996 0.35163 0.35224 0.35272 Eigenvalues --- 0.35346 0.35424 0.35442 0.35528 0.35627 Eigenvalues --- 0.35908 0.35939 0.35980 0.39231 0.40167 Eigenvalues --- 0.41563 0.41865 0.42480 0.45706 0.45788 Eigenvalues --- 0.46663 0.47353 0.47813 0.48307 0.48541 Eigenvalues --- 0.49601 0.50272 0.51638 0.52582 0.54568 Eigenvalues --- 0.55095 0.55819 0.57313 0.58751 0.60827 Eigenvalues --- 0.62537 0.64620 1.29494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.47899749D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33263 0.12106 -0.20343 -0.20853 -0.04172 Iteration 1 RMS(Cart)= 0.00327263 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29625 -0.00004 -0.00011 -0.00011 -0.00022 3.29603 R2 3.24047 0.00002 -0.00004 0.00013 0.00009 3.24056 R3 2.53190 -0.00010 0.00046 -0.00040 0.00006 2.53196 R4 2.55185 0.00013 -0.00024 0.00036 0.00011 2.55196 R5 1.84699 0.00044 -0.00071 0.00144 0.00073 1.84772 R6 2.60772 -0.00002 -0.00037 0.00009 -0.00028 2.60744 R7 2.55935 -0.00006 0.00006 -0.00024 -0.00018 2.55918 R8 2.49462 -0.00006 0.00021 -0.00028 -0.00007 2.49455 R9 2.55212 0.00016 -0.00053 0.00051 -0.00002 2.55211 R10 2.49677 -0.00001 0.00012 -0.00004 0.00008 2.49685 R11 2.53739 0.00001 -0.00014 0.00015 0.00001 2.53740 R12 2.74784 -0.00017 0.00024 -0.00059 -0.00035 2.74749 R13 2.45641 -0.00007 0.00018 -0.00021 -0.00003 2.45639 R14 2.60278 -0.00002 -0.00017 -0.00009 -0.00026 2.60252 R15 2.18763 -0.00008 0.00003 -0.00009 -0.00006 2.18757 R16 2.04112 0.00006 -0.00009 0.00025 0.00017 2.04128 R17 2.04126 0.00006 -0.00007 0.00024 0.00017 2.04143 R18 2.86558 -0.00010 -0.00003 -0.00025 -0.00028 2.86530 R19 2.05503 0.00004 -0.00007 0.00014 0.00007 2.05509 R20 2.06686 0.00006 -0.00004 0.00026 0.00022 2.06708 R21 2.93362 -0.00007 0.00090 -0.00034 0.00056 2.93419 R22 2.78416 0.00003 -0.00023 0.00011 -0.00012 2.78404 R23 2.80821 -0.00005 -0.00026 -0.00001 -0.00027 2.80794 R24 2.78962 -0.00009 -0.00059 0.00018 -0.00041 2.78921 R25 2.97299 0.00009 0.00057 0.00034 0.00091 2.97390 R26 2.54322 0.00004 -0.00003 0.00008 0.00005 2.54327 R27 2.04624 0.00004 -0.00008 0.00017 0.00009 2.04633 R28 2.75451 -0.00008 -0.00041 -0.00011 -0.00052 2.75399 R29 2.53392 0.00005 0.00049 -0.00016 0.00033 2.53425 R30 2.05604 0.00005 -0.00007 0.00022 0.00015 2.05618 R31 2.50926 0.00004 0.00052 -0.00017 0.00035 2.50961 R32 2.79201 0.00001 -0.00005 0.00004 -0.00001 2.79200 R33 2.05128 0.00005 -0.00007 0.00023 0.00016 2.05144 R34 2.58509 -0.00003 0.00005 -0.00008 -0.00003 2.58507 R35 2.04076 0.00005 -0.00008 0.00021 0.00013 2.04089 R36 2.78745 -0.00003 0.00011 -0.00016 -0.00005 2.78740 R37 2.64703 -0.00004 0.00004 -0.00017 -0.00013 2.64690 R38 2.64599 -0.00002 -0.00014 -0.00007 -0.00021 2.64577 R39 2.61857 -0.00002 0.00012 -0.00004 0.00008 2.61865 R40 2.04978 0.00005 -0.00008 0.00024 0.00016 2.04994 R41 2.64498 -0.00000 -0.00006 -0.00002 -0.00008 2.64491 R42 2.04865 0.00004 -0.00007 0.00017 0.00010 2.04875 R43 2.64301 0.00000 -0.00006 0.00002 -0.00004 2.64297 R44 2.71824 0.00005 0.00008 0.00017 0.00025 2.71849 R45 2.62078 0.00000 0.00016 0.00001 0.00017 2.62095 R46 2.04889 0.00004 -0.00009 0.00019 0.00010 2.04899 R47 2.04744 0.00004 -0.00002 0.00016 0.00015 2.04759 A1 1.55203 0.00001 -0.00010 -0.00005 -0.00015 1.55189 A2 1.87220 -0.00003 0.00029 -0.00026 0.00003 1.87224 A3 1.79344 0.00022 -0.00069 0.00104 0.00035 1.79379 A4 1.79327 0.00006 -0.00035 0.00046 0.00011 1.79338 A5 1.91053 -0.00003 0.00022 -0.00018 0.00003 1.91056 A6 2.09550 -0.00002 0.00050 -0.00036 0.00015 2.09565 A7 2.27712 0.00004 -0.00072 0.00054 -0.00018 2.27694 A8 1.95010 0.00005 -0.00014 0.00020 0.00006 1.95016 A9 2.00129 -0.00015 0.00056 -0.00082 -0.00027 2.00102 A10 2.15767 0.00007 -0.00026 0.00029 0.00003 2.15770 A11 2.12422 0.00009 -0.00029 0.00053 0.00024 2.12446 A12 1.92621 -0.00011 0.00027 -0.00049 -0.00022 1.92599 A13 2.21553 0.00004 -0.00008 0.00002 -0.00006 2.21548 A14 2.14140 0.00007 -0.00019 0.00045 0.00026 2.14167 A15 1.92812 -0.00022 0.00039 -0.00119 -0.00080 1.92732 A16 1.88645 0.00006 -0.00034 0.00045 0.00011 1.88656 A17 1.90220 0.00006 0.00021 -0.00020 0.00001 1.90221 A18 1.95872 0.00005 -0.00041 0.00042 0.00000 1.95872 A19 1.87451 0.00007 0.00023 0.00021 0.00044 1.87495 A20 1.91333 -0.00002 -0.00005 0.00029 0.00024 1.91357 A21 1.97836 -0.00001 0.00055 -0.00074 -0.00019 1.97817 A22 2.01292 0.00003 0.00019 -0.00046 -0.00027 2.01265 A23 1.99884 0.00006 -0.00027 0.00124 0.00097 1.99981 A24 2.11965 -0.00007 -0.00069 0.00022 -0.00047 2.11918 A25 2.10429 -0.00004 -0.00016 0.00013 -0.00003 2.10426 A26 2.03850 0.00001 -0.00002 -0.00020 -0.00022 2.03828 A27 2.14547 -0.00007 0.00011 -0.00024 -0.00013 2.14534 A28 1.94243 0.00005 0.00016 0.00018 0.00033 1.94277 A29 2.07778 -0.00000 0.00002 -0.00022 -0.00020 2.07758 A30 2.10506 -0.00003 -0.00015 0.00032 0.00017 2.10523 A31 2.10168 -0.00006 -0.00030 -0.00012 -0.00043 2.10126 A32 2.08368 0.00005 0.00015 0.00025 0.00040 2.08408 A33 2.09774 0.00000 0.00015 -0.00014 0.00002 2.09775 A34 2.11246 0.00002 -0.00041 0.00023 -0.00018 2.11228 A35 2.07486 -0.00001 -0.00011 -0.00000 -0.00011 2.07475 A36 2.07864 -0.00001 0.00048 -0.00022 0.00026 2.07890 A37 2.00177 0.00013 0.00053 0.00051 0.00104 2.00280 A38 2.07078 -0.00006 -0.00008 -0.00024 -0.00032 2.07046 A39 2.18658 -0.00006 -0.00033 -0.00014 -0.00047 2.18610 A40 2.17861 -0.00019 -0.00115 -0.00033 -0.00148 2.17713 A41 2.06496 -0.00010 -0.00012 -0.00006 -0.00019 2.06478 A42 2.13980 0.00001 -0.00053 -0.00008 -0.00061 2.13919 A43 2.06628 0.00009 0.00081 0.00005 0.00085 2.06714 A44 2.18205 0.00006 0.00014 0.00014 0.00028 2.18233 A45 2.03570 -0.00002 -0.00010 0.00027 0.00017 2.03587 A46 2.13774 0.00006 -0.00040 0.00017 -0.00023 2.13751 A47 1.93891 -0.00002 -0.00038 -0.00006 -0.00043 1.93848 A48 1.94395 -0.00002 0.00026 -0.00026 0.00000 1.94395 A49 1.99355 -0.00002 0.00014 -0.00004 0.00010 1.99365 A50 2.19270 0.00004 0.00007 0.00017 0.00024 2.19294 A51 2.09688 -0.00002 -0.00021 -0.00013 -0.00034 2.09654 A52 1.93322 -0.00002 0.00007 0.00003 0.00010 1.93332 A53 2.10188 0.00003 -0.00036 0.00024 -0.00012 2.10177 A54 2.24807 -0.00001 0.00029 -0.00027 0.00001 2.24808 A55 1.99578 -0.00002 0.00003 -0.00015 -0.00012 1.99565 A56 2.07769 -0.00001 0.00001 -0.00006 -0.00005 2.07764 A57 2.20970 0.00002 -0.00004 0.00021 0.00017 2.20986 A58 2.11793 0.00003 -0.00009 0.00026 0.00017 2.11810 A59 2.08667 -0.00002 0.00002 -0.00011 -0.00009 2.08658 A60 2.07858 -0.00001 0.00007 -0.00015 -0.00008 2.07850 A61 2.10706 0.00002 -0.00005 0.00011 0.00006 2.10712 A62 2.09924 -0.00003 0.00008 -0.00025 -0.00017 2.09907 A63 2.07684 0.00001 -0.00003 0.00014 0.00011 2.07696 A64 2.08823 0.00003 -0.00011 0.00026 0.00014 2.08837 A65 2.10415 0.00001 -0.00002 0.00013 0.00011 2.10425 A66 2.09080 -0.00004 0.00013 -0.00039 -0.00025 2.09055 A67 2.09751 -0.00007 0.00023 -0.00053 -0.00030 2.09721 A68 2.09162 0.00003 -0.00009 0.00022 0.00013 2.09174 A69 2.09405 0.00005 -0.00013 0.00031 0.00017 2.09423 A70 2.08949 0.00005 -0.00018 0.00038 0.00020 2.08969 A71 2.09016 -0.00004 0.00019 -0.00042 -0.00023 2.08993 A72 2.10353 -0.00000 -0.00001 0.00004 0.00003 2.10356 A73 2.10548 -0.00001 0.00004 -0.00007 -0.00002 2.10546 A74 2.07540 -0.00002 0.00007 -0.00022 -0.00015 2.07526 A75 2.10230 0.00003 -0.00012 0.00028 0.00017 2.10247 A76 3.14069 0.00002 0.00057 -0.00015 0.00042 3.14111 A77 3.14191 -0.00001 0.00011 -0.00059 -0.00048 3.14143 D1 0.01065 0.00004 -0.00013 0.00053 0.00040 0.01105 D2 3.14052 0.00003 -0.00021 0.00079 0.00058 3.14110 D3 -0.01202 -0.00004 0.00012 -0.00053 -0.00042 -0.01243 D4 3.12529 -0.00001 -0.00009 -0.00027 -0.00035 3.12494 D5 -0.86945 0.00001 -0.00097 -0.00000 -0.00097 -0.87042 D6 1.68601 -0.00008 -0.00114 -0.00139 -0.00252 1.68348 D7 2.90586 0.00001 -0.00108 -0.00089 -0.00197 2.90389 D8 -0.00805 0.00002 -0.00012 0.00065 0.00053 -0.00752 D9 3.13390 -0.00000 -0.00010 0.00015 0.00005 3.13396 D10 0.00730 -0.00000 0.00023 -0.00054 -0.00031 0.00699 D11 -3.12496 0.00002 -0.00038 0.00124 0.00086 -3.12411 D12 -0.00045 0.00002 0.00018 0.00011 0.00029 -0.00016 D13 3.13355 0.00001 -0.00006 -0.00025 -0.00030 3.13324 D14 0.00538 -0.00003 -0.00003 -0.00048 -0.00052 0.00486 D15 -3.13657 -0.00001 -0.00005 0.00000 -0.00005 -3.13662 D16 -0.00458 -0.00001 -0.00027 0.00029 0.00002 -0.00456 D17 3.12815 -0.00003 0.00031 -0.00140 -0.00109 3.12706 D18 -3.13753 0.00001 -0.00001 0.00070 0.00069 -3.13684 D19 -0.00480 -0.00002 0.00057 -0.00099 -0.00042 -0.00522 D20 -0.86456 0.00000 0.00113 0.00071 0.00184 -0.86272 D21 -3.01375 0.00004 0.00162 0.00065 0.00227 -3.01148 D22 1.19109 -0.00001 0.00176 0.00015 0.00191 1.19299 D23 2.26762 -0.00002 0.00084 0.00026 0.00111 2.26873 D24 0.11843 0.00002 0.00133 0.00020 0.00153 0.11996 D25 -1.95992 -0.00003 0.00147 -0.00030 0.00118 -1.95874 D26 -0.00610 -0.00003 0.00011 -0.00037 -0.00026 -0.00636 D27 -3.13667 -0.00002 0.00018 -0.00062 -0.00044 -3.13711 D28 -0.00357 -0.00000 -0.00001 -0.00006 -0.00007 -0.00364 D29 -3.13789 0.00000 0.00015 -0.00004 0.00012 -3.13778 D30 1.18727 -0.00002 0.00131 -0.00121 0.00011 1.18738 D31 -1.32816 0.00004 0.00112 0.00056 0.00168 -1.32648 D32 -2.63030 0.00003 0.00141 0.00015 0.00156 -2.62874 D33 -2.98931 -0.00006 0.00087 -0.00118 -0.00031 -2.98962 D34 0.77844 0.00000 0.00068 0.00059 0.00127 0.77970 D35 -0.52370 -0.00001 0.00097 0.00018 0.00115 -0.52255 D36 -0.88530 -0.00001 0.00071 -0.00042 0.00028 -0.88501 D37 2.88246 0.00005 0.00052 0.00134 0.00186 2.88431 D38 1.58031 0.00004 0.00081 0.00094 0.00174 1.58205 D39 -0.04690 0.00008 -0.00030 0.00187 0.00157 -0.04533 D40 -2.56487 0.00008 -0.00078 0.00226 0.00148 -2.56339 D41 2.45709 0.00001 0.00001 -0.00001 -0.00000 2.45709 D42 -0.06088 0.00000 -0.00047 0.00038 -0.00009 -0.06097 D43 0.07372 -0.00000 -0.00076 0.00102 0.00026 0.07398 D44 2.65957 0.00002 -0.00006 0.00126 0.00120 2.66078 D45 -2.38454 -0.00003 -0.00115 0.00036 -0.00079 -2.38533 D46 0.20131 -0.00001 -0.00045 0.00060 0.00015 0.20146 D47 -2.89525 0.00003 0.00021 0.00055 0.00077 -2.89448 D48 0.26025 0.00004 0.00001 0.00117 0.00117 0.26142 D49 -0.30766 -0.00000 0.00063 0.00008 0.00071 -0.30694 D50 2.84785 0.00000 0.00043 0.00069 0.00112 2.84896 D51 2.26342 0.00002 0.00063 0.00065 0.00128 2.26470 D52 -0.86426 0.00002 0.00042 0.00126 0.00169 -0.86258 D53 0.11084 0.00002 -0.00071 0.00004 -0.00067 0.11017 D54 3.09005 0.00001 0.00028 -0.00062 -0.00034 3.08971 D55 -2.43702 0.00002 -0.00111 0.00052 -0.00059 -2.43761 D56 0.54219 0.00002 -0.00012 -0.00014 -0.00026 0.54192 D57 1.28524 -0.00001 -0.00117 0.00014 -0.00103 1.28421 D58 -2.01874 -0.00002 -0.00019 -0.00052 -0.00070 -2.01944 D59 -0.18849 -0.00001 -0.00061 -0.00012 -0.00073 -0.18922 D60 -2.54701 -0.00001 -0.00008 0.00018 0.00010 -2.54691 D61 2.32862 0.00004 -0.00050 0.00043 -0.00007 2.32855 D62 -0.02990 0.00005 0.00003 0.00073 0.00076 -0.02914 D63 3.13866 0.00001 0.00023 -0.00000 0.00023 3.13889 D64 -0.20352 0.00002 -0.00001 0.00007 0.00006 -0.20346 D65 -0.01695 0.00000 0.00044 -0.00062 -0.00018 -0.01713 D66 2.92405 0.00002 0.00020 -0.00054 -0.00035 2.92371 D67 -2.81999 0.00002 -0.00111 0.00020 -0.00092 -2.82090 D68 0.54306 -0.00001 -0.00158 -0.00036 -0.00193 0.54113 D69 0.51784 0.00001 -0.00084 0.00010 -0.00074 0.51709 D70 -2.40230 -0.00003 -0.00130 -0.00046 -0.00176 -2.40406 D71 -0.28460 -0.00001 0.00136 -0.00022 0.00114 -0.28345 D72 2.61861 0.00003 0.00191 0.00037 0.00228 2.62089 D73 2.71607 -0.00001 0.00027 -0.00045 -0.00018 2.71590 D74 -0.25575 -0.00000 -0.00081 0.00024 -0.00057 -0.25632 D75 -0.15123 0.00003 0.00117 0.00067 0.00185 -0.14938 D76 2.97800 0.00002 0.00109 0.00095 0.00204 2.98004 D77 1.16484 0.00001 0.00139 0.00053 0.00191 1.16675 D78 -1.98912 0.00000 0.00130 0.00081 0.00211 -1.98702 D79 -2.76178 0.00001 0.00061 0.00030 0.00091 -2.76087 D80 0.36745 0.00000 0.00052 0.00058 0.00110 0.36855 D81 0.01153 0.00003 -0.00008 0.00046 0.00037 0.01190 D82 -3.13798 0.00002 -0.00027 0.00043 0.00016 -3.13781 D83 -3.12532 0.00001 0.00014 0.00016 0.00030 -3.12502 D84 0.00836 -0.00000 -0.00004 0.00013 0.00009 0.00845 D85 -3.01181 0.00000 0.00058 0.00045 0.00102 -3.01079 D86 0.13040 0.00000 0.00055 0.00050 0.00105 0.13145 D87 0.13803 0.00001 0.00076 0.00048 0.00124 0.13927 D88 -3.00294 0.00001 0.00074 0.00053 0.00127 -3.00167 D89 -3.13370 0.00000 0.00004 -0.00004 0.00000 -3.13369 D90 0.01788 0.00000 0.00011 0.00006 0.00017 0.01805 D91 0.00728 -0.00000 0.00007 -0.00010 -0.00003 0.00725 D92 -3.12433 0.00000 0.00013 0.00001 0.00014 -3.12419 D93 3.13513 -0.00000 -0.00002 0.00001 -0.00001 3.13512 D94 -0.00526 -0.00000 -0.00001 -0.00002 -0.00003 -0.00529 D95 -0.00585 0.00000 -0.00005 0.00007 0.00002 -0.00583 D96 3.13694 0.00000 -0.00004 0.00004 0.00000 3.13694 D97 -0.00372 0.00000 -0.00006 0.00005 -0.00001 -0.00372 D98 -3.14054 0.00000 -0.00002 0.00011 0.00009 -3.14045 D99 3.12802 -0.00000 -0.00012 -0.00005 -0.00017 3.12785 D100 -0.00880 -0.00000 -0.00008 0.00001 -0.00007 -0.00888 D101 -0.00134 0.00000 0.00002 0.00003 0.00005 -0.00129 D102 -3.14004 -0.00000 0.00001 -0.00001 0.00000 -3.14004 D103 3.13552 -0.00000 -0.00002 -0.00003 -0.00005 3.13547 D104 -0.00319 -0.00000 -0.00003 -0.00006 -0.00010 -0.00328 D105 0.00274 -0.00000 -0.00000 -0.00006 -0.00006 0.00268 D106 -3.14005 -0.00000 0.00003 -0.00006 -0.00004 -3.14009 D107 3.14144 -0.00000 0.00001 -0.00002 -0.00001 3.14143 D108 -0.00135 -0.00000 0.00004 -0.00003 0.00001 -0.00134 D109 0.00090 0.00000 0.00002 0.00001 0.00002 0.00093 D110 3.14128 0.00000 0.00000 0.00004 0.00004 3.14132 D111 -3.13948 0.00000 -0.00001 0.00002 0.00000 -3.13948 D112 0.00089 0.00000 -0.00003 0.00005 0.00002 0.00091 Item Value Threshold Converged? Maximum Force 0.000438 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.017083 0.000006 NO RMS Displacement 0.003273 0.000004 NO Predicted change in Energy=-1.736562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.573698 5.335697 7.258906 2 9 0 -1.131049 7.966482 3.817672 3 9 0 3.869291 9.622198 3.818924 4 8 0 3.099777 5.643049 4.898544 5 1 0 3.282711 5.388463 3.972393 6 7 0 5.304917 7.391668 0.963900 7 7 0 4.430797 5.991291 2.495965 8 7 0 4.971644 7.071135 3.100378 9 7 0 2.033676 7.550542 8.473591 10 7 0 -0.322014 9.372115 15.484653 11 6 0 4.652659 6.231887 1.215864 12 6 0 5.483732 7.894307 2.171352 13 6 0 4.923529 7.196044 4.548113 14 6 0 3.515605 6.949473 5.054052 15 6 0 2.402982 8.022419 4.906577 16 6 0 1.043378 7.533806 4.559273 17 6 0 0.098044 8.393690 4.137103 18 6 0 0.333742 9.826029 4.266417 19 6 0 1.622539 10.191097 4.201705 20 6 0 2.651532 9.363381 4.342147 21 6 0 3.036589 7.602715 6.284612 22 6 0 2.254410 6.939094 7.347957 23 6 0 0.949972 5.547839 8.842131 24 6 0 1.294944 6.774757 9.339095 25 6 0 0.946756 7.315971 10.666335 26 6 0 0.334136 6.518112 11.641027 27 6 0 0.004193 7.042584 12.880508 28 6 0 0.290097 8.383133 13.163583 29 6 0 0.906999 9.188527 12.200851 30 6 0 1.231645 8.654328 10.962767 31 6 0 -0.048889 8.931388 14.449650 32 1 0 4.331835 5.546373 0.445168 33 1 0 5.958291 8.832282 2.420343 34 1 0 0.814757 6.480288 4.661460 35 1 0 -0.482226 10.459950 4.607403 36 1 0 3.656933 8.397494 6.687070 37 1 0 0.368111 4.767394 9.309812 38 1 0 0.119469 5.474440 11.437520 39 1 0 -0.468968 6.422333 13.633362 40 1 0 1.126663 10.225773 12.427846 41 1 0 1.709550 9.267617 10.208092 42 1 0 5.288891 8.185211 4.814074 43 1 0 5.569654 6.433623 4.992804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.106739 0.000000 3 F 5.956284 5.267333 0.000000 4 O 2.827488 4.946364 4.194205 0.000000 5 H 3.704684 5.113844 4.276931 0.977771 0.000000 6 N 7.601060 7.063716 3.897108 4.837534 4.141639 7 N 5.592712 6.048340 3.904996 2.768623 1.965029 8 N 5.643682 6.209591 2.870438 2.962553 2.538560 9 N 2.567602 5.645004 5.415456 4.189995 5.147374 10 N 9.356779 11.779167 12.398339 11.733724 12.704159 11 C 6.841163 6.574915 4.345549 4.039840 3.191641 12 C 6.907826 6.816958 2.882104 4.264855 3.790448 13 C 4.693683 6.146953 2.743968 2.420882 2.508204 14 C 3.352113 4.914707 2.965484 1.379797 1.913368 15 C 3.666012 3.698407 2.427415 2.479312 2.929906 16 C 3.521497 2.337801 3.591000 2.814044 3.156191 17 C 4.612433 1.339856 3.979041 4.142007 4.381852 18 C 5.536747 2.409336 3.569580 5.054489 5.336184 19 C 5.737924 3.560708 2.349055 4.832448 5.086653 20 C 5.088364 4.066242 1.350439 3.788321 4.041668 21 C 2.868566 4.856679 3.294134 2.401139 3.210895 22 C 1.744185 4.997977 4.718152 2.897240 3.854386 23 C 1.714830 5.951947 7.096156 4.492505 5.401984 24 C 2.544757 6.147501 6.723650 4.925107 5.888508 25 C 3.990628 7.186419 7.794031 6.379778 7.347165 26 C 4.705061 8.090082 9.127867 7.339998 8.293259 27 C 6.081054 9.180270 10.183599 8.674854 9.635316 28 C 6.767548 9.462521 10.083083 9.149493 10.119376 29 C 6.301715 8.713479 8.900558 8.408470 9.369740 30 C 4.984867 7.556972 7.676486 7.023711 7.983613 31 C 8.201742 10.730380 11.350845 10.580685 11.550965 32 H 7.353824 6.861036 5.311170 4.621674 3.683329 33 H 7.406920 7.277423 2.635132 4.948111 4.628982 34 H 2.938164 2.589771 4.462246 2.445096 2.785264 35 H 6.124971 2.694815 4.501025 6.009829 6.348068 36 H 3.747194 5.598570 3.125901 3.331098 4.069862 37 H 2.445940 6.530333 8.122637 5.261944 6.112992 38 H 4.426606 8.113947 9.450294 7.188106 8.108120 39 H 6.781368 9.958440 11.197447 9.467855 10.415293 40 H 7.129560 9.183504 9.055377 9.032437 9.977114 41 H 4.916925 7.113327 6.753641 6.577349 7.510434 42 H 5.282006 6.500484 2.251781 3.355882 3.543301 43 H 4.723169 6.973522 3.799505 2.595031 2.713615 6 7 8 9 10 6 N 0.000000 7 N 2.252191 0.000000 8 N 2.185943 1.350516 0.000000 9 N 8.192784 6.626421 6.142712 0.000000 10 N 15.698305 14.238160 13.663367 7.617243 0.000000 11 C 1.354259 1.321275 2.087457 7.827676 15.433947 12 C 1.320061 2.198981 1.342734 7.193002 14.599130 13 C 3.609752 2.430129 1.453910 4.887361 12.323105 14 C 4.486258 2.880884 2.439609 3.775003 11.375147 15 C 4.935967 3.748141 3.281055 3.616994 11.006497 16 C 5.577421 4.255726 4.215889 4.037679 11.162777 17 C 6.179384 5.218966 5.155185 4.823142 11.397397 18 C 6.445566 5.884350 5.518988 5.076212 11.246549 19 C 5.646245 5.332375 4.707822 5.038905 11.478542 20 C 4.726591 4.236173 3.489886 4.553785 11.532453 21 C 5.787904 4.346763 3.763823 2.408357 9.952474 22 C 7.089894 5.401557 5.044078 1.299863 8.874873 23 C 9.188677 7.251663 7.173703 2.306742 7.769564 24 C 9.306146 7.568079 7.247590 1.377194 6.865034 25 C 10.636566 8.980438 8.573411 2.458566 5.390148 26 C 11.809860 10.034556 9.734218 3.739920 4.832115 27 C 13.047033 11.337494 10.969382 4.878293 3.509230 28 C 13.227384 11.690354 11.176150 5.072406 2.596176 29 C 12.199977 10.808528 10.189372 4.224318 3.511059 30 C 10.870289 9.434674 8.849365 2.838590 4.834928 31 C 14.591073 13.099707 12.548795 6.477430 1.157614 32 H 2.149671 2.100836 3.128001 8.588003 16.201256 33 H 2.150231 3.226482 2.130155 7.327160 14.505511 34 H 5.887623 4.243139 4.479485 4.142891 11.260391 35 H 7.495365 6.968851 6.595445 5.453607 10.932686 36 H 6.040050 4.894286 4.043767 2.558114 9.704605 37 H 10.045552 8.026945 8.065780 3.349520 7.733588 38 H 11.843198 9.940125 9.777575 4.093808 5.636139 39 H 13.956813 12.175184 11.872867 5.844598 3.485697 40 H 12.526452 11.291165 10.570586 4.859596 3.488762 41 H 10.094599 8.810017 8.123139 2.462092 5.655110 42 H 3.931133 3.305033 2.068470 4.938754 12.114134 43 H 4.149699 2.779723 2.084542 5.085914 12.386500 11 12 13 14 15 11 C 0.000000 12 C 2.089803 0.000000 13 C 3.479490 2.539762 0.000000 14 C 4.066879 3.616102 1.516252 0.000000 15 C 4.678505 4.121759 2.676668 1.552705 0.000000 16 C 5.089233 5.054590 3.894840 2.588081 1.485895 17 C 5.826796 5.754928 4.988847 3.821817 2.458184 18 C 6.393495 5.885852 5.297388 4.361101 2.818611 19 C 5.811386 4.930151 4.470668 3.849457 2.410207 20 C 4.856378 3.859002 3.146704 2.660899 1.475987 21 C 5.493911 4.795044 2.596412 1.473249 1.573719 22 C 6.622258 6.175613 3.876770 2.617771 2.675071 23 C 8.505161 8.400012 6.078185 4.785039 4.870665 24 C 8.806579 8.377105 6.024751 4.829437 4.736204 25 C 10.208837 9.647972 7.298064 6.183125 5.982848 26 C 11.287851 10.866784 8.475349 7.327760 7.203879 27 C 12.582901 12.059719 9.677408 8.578584 8.384381 28 C 12.899914 12.167249 9.854146 8.844421 8.530683 29 C 11.976711 11.100106 8.869436 7.930632 7.536857 30 C 10.610074 9.795247 7.543499 6.560177 6.200708 31 C 14.301221 13.507110 11.215025 10.242601 9.894854 32 H 1.080199 3.133588 4.461577 4.886382 5.454855 33 H 3.149205 1.080278 2.876702 4.055627 4.413328 34 H 5.163655 5.477173 4.172189 2.769268 2.227264 35 H 7.466331 6.936104 6.314965 5.339064 3.788864 36 H 5.967865 4.897153 2.760957 2.187118 2.209804 37 H 9.274378 9.322274 7.023101 5.725355 5.841607 38 H 11.207398 10.976928 8.573613 7.379575 7.372913 39 H 13.433599 12.999194 10.593366 9.474137 9.325511 40 H 12.413392 11.384879 9.256654 8.415107 7.940608 41 H 9.936685 8.984410 6.830552 5.932938 5.489757 42 H 4.143353 2.665815 1.087509 2.174667 2.891977 43 H 3.891895 3.178297 1.093852 2.118718 3.543941 16 17 18 19 20 16 C 0.000000 17 C 1.345840 0.000000 18 C 2.417361 1.457350 0.000000 19 C 2.743078 2.357738 1.341067 0.000000 20 C 2.445537 2.739095 2.364726 1.328029 0.000000 21 C 2.637126 3.724579 4.040003 3.610783 2.649790 22 C 3.097908 4.132233 4.638885 4.568773 3.881980 23 C 4.721828 5.564346 6.294427 6.598920 6.140320 24 C 4.846250 5.578014 5.997186 6.178306 5.788851 25 C 6.111709 6.671781 6.901820 7.107353 6.862470 26 C 7.189290 7.738373 8.082523 8.396089 8.169426 27 C 8.400247 8.847680 9.058628 9.373036 9.235698 28 C 8.678878 9.028529 9.013513 9.239014 9.184497 29 C 7.819873 8.143108 7.980618 8.093421 8.051906 30 C 6.503518 6.924065 6.857128 6.944523 6.808189 31 C 10.048175 10.327600 10.229614 10.459488 10.470936 32 H 5.629361 6.297824 6.993007 6.559368 5.707838 33 H 5.515201 6.122265 6.002590 4.880407 3.861355 34 H 1.082870 2.109440 3.403148 3.825439 3.433355 35 H 3.300319 2.197117 1.088086 2.160304 3.330655 36 H 3.479101 4.378132 4.352456 3.678696 2.728082 37 H 5.538650 6.322965 7.143305 7.555323 7.142465 38 H 7.239121 7.862478 8.390885 8.767159 8.478179 39 H 9.266156 9.715282 9.998458 10.369867 10.232984 40 H 8.316734 8.552836 8.209594 8.241146 8.273298 41 H 5.946347 6.341736 6.124392 6.077587 5.941869 42 H 4.302747 5.238954 5.248401 4.223826 2.926852 43 H 4.678197 5.874743 6.280990 5.506737 4.185961 21 22 23 24 25 21 C 0.000000 22 C 1.477464 0.000000 23 C 3.888109 2.422748 0.000000 24 C 3.612299 2.216351 1.367958 0.000000 25 C 4.863035 3.586590 2.540476 1.475029 0.000000 26 C 6.096785 4.721771 3.025640 2.507570 1.400681 27 C 7.281141 5.973551 4.408770 3.778806 2.421927 28 C 7.447987 6.305972 5.210497 4.268875 2.793973 29 C 6.484738 5.515981 4.953530 3.763832 2.421320 30 C 5.123362 4.129761 3.771831 2.484573 1.400084 31 C 8.829121 7.727125 6.624983 5.707426 4.232535 32 H 6.324976 7.341925 9.052402 9.478058 10.911576 33 H 4.998076 6.448588 8.781242 8.593565 9.767859 34 H 2.971700 3.082266 4.285529 4.711429 6.064182 35 H 4.833103 5.234142 6.641758 6.255229 6.974041 36 H 1.085574 2.128561 4.482462 3.904549 4.934501 37 H 4.930685 3.481850 1.079991 2.211196 2.944525 38 H 6.292185 4.840218 2.726016 2.734219 2.161103 39 H 8.227172 6.869509 5.072872 4.655783 3.406775 40 H 6.947486 6.154620 5.896748 4.634459 3.406206 41 H 4.463924 3.728172 4.034794 2.672340 2.144939 42 H 2.752208 4.145050 6.481296 6.198129 7.338846 43 H 3.074404 4.097937 6.078108 6.105715 7.371477 26 27 28 29 30 26 C 0.000000 27 C 1.385730 0.000000 28 C 2.407992 1.399624 0.000000 29 C 2.787956 2.425298 1.398600 0.000000 30 C 2.414328 2.789640 2.409077 1.386945 0.000000 31 C 3.722764 2.456136 1.438563 2.457018 3.724900 32 H 11.927830 13.251597 13.643347 12.774618 11.396949 33 H 11.045702 12.168376 12.155138 11.013664 9.764521 34 H 6.996197 8.278040 8.728240 8.011584 6.678825 35 H 8.104098 8.964333 8.838431 7.823485 6.825560 36 H 6.254178 7.316896 7.299384 6.212057 4.922354 37 H 2.915601 4.249564 5.284998 5.309890 4.311173 38 H 1.084780 2.134146 3.386577 3.872637 3.402060 39 H 2.150244 1.084150 2.154440 3.405467 3.873754 40 H 3.872200 3.405515 2.153247 1.084277 2.151027 41 H 3.391879 3.873090 3.395892 2.149751 1.083536 42 H 8.598610 9.710869 9.733520 8.647085 7.381581 43 H 8.462662 9.672697 9.921488 9.015863 7.706511 31 32 33 34 35 31 C 0.000000 32 H 15.059036 0.000000 33 H 13.446199 4.164598 0.000000 34 H 10.127311 5.569484 6.083620 0.000000 35 H 9.969659 8.040064 6.993769 4.186024 0.000000 36 H 8.618341 6.895341 4.867264 3.982052 5.070639 37 H 6.628021 9.741654 9.759007 4.974000 7.432424 38 H 4.588220 11.772043 11.255063 6.885502 8.477490 39 H 2.671731 14.062129 13.147218 9.063462 9.887895 40 H 2.673021 13.257243 11.199847 8.628018 7.987659 41 H 4.603908 10.772127 8.882025 6.271760 6.131334 42 H 11.040516 5.192953 2.568414 4.790399 6.206685 43 H 11.280017 4.795873 3.538667 4.766656 7.279086 36 37 38 39 40 36 H 0.000000 37 H 5.556325 0.000000 38 H 6.604897 2.255854 0.000000 39 H 8.317169 4.704531 2.463023 0.000000 40 H 6.534629 6.331780 4.956848 4.297146 0.000000 41 H 4.116675 4.781043 4.292789 4.957223 2.486992 42 H 2.493284 7.490474 8.828433 10.678975 8.913897 43 H 3.222705 6.961963 8.494640 10.541552 9.455179 41 42 43 41 H 0.000000 42 H 6.563437 0.000000 43 H 7.080335 1.782928 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250309 0.0636487 0.0617076 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.3002365740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.002922 -0.001728 0.001262 Rot= 1.000000 0.000035 0.000019 -0.000072 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 3.55D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1233 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2149 1799. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262662 A.U. after 9 cycles NFock= 9 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 0.000056430 0.000047314 0.000004505 2 9 0.000090044 0.000049099 0.000010027 3 9 0.000099971 0.000013719 0.000002010 4 8 -0.000055618 -0.000057485 0.000250245 5 1 0.000031459 0.000029515 -0.000140355 6 7 0.000010303 -0.000056901 0.000139652 7 7 0.000009676 -0.000032064 -0.000122625 8 7 0.000057258 0.000139849 0.000087720 9 7 0.000042171 -0.000014296 -0.000075631 10 7 0.000008847 -0.000013383 -0.000001243 11 6 -0.000047318 -0.000036926 -0.000094625 12 6 0.000002091 0.000042002 -0.000099647 13 6 0.000052846 -0.000022630 -0.000034194 14 6 -0.000086972 0.000041180 0.000043619 15 6 0.000028833 0.000036762 -0.000045477 16 6 0.000122111 -0.000014443 0.000030140 17 6 -0.000189059 -0.000017312 -0.000027354 18 6 0.000040152 -0.000073029 0.000029791 19 6 0.000023341 0.000070313 -0.000031588 20 6 -0.000154387 -0.000058833 0.000046461 21 6 0.000003360 -0.000070149 -0.000046738 22 6 -0.000012003 0.000099873 -0.000014494 23 6 -0.000046356 -0.000058260 0.000011474 24 6 -0.000031087 -0.000038596 0.000036034 25 6 -0.000014115 -0.000075162 -0.000011746 26 6 -0.000020305 0.000001840 0.000075916 27 6 0.000016399 -0.000061922 -0.000073818 28 6 -0.000009666 0.000042195 0.000069179 29 6 0.000028339 -0.000035744 -0.000089421 30 6 0.000003176 0.000126491 0.000065122 31 6 -0.000001685 -0.000004119 -0.000058642 32 1 0.000002806 0.000002002 0.000011196 33 1 -0.000008214 -0.000007001 -0.000003103 34 1 -0.000007480 0.000005850 0.000023936 35 1 -0.000029888 -0.000003510 -0.000011251 36 1 0.000006278 -0.000019161 -0.000009345 37 1 -0.000003769 0.000011266 0.000021749 38 1 0.000001341 -0.000001206 0.000000104 39 1 -0.000000550 -0.000009134 0.000000376 40 1 0.000000990 0.000009623 -0.000000704 41 1 -0.000008641 -0.000004373 0.000018799 42 1 0.000017823 -0.000001494 -0.000005238 43 1 -0.000028930 0.000018240 0.000019185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250245 RMS 0.000057714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137100 RMS 0.000033765 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= -1.67D-06 DEPred=-1.74D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 5.0454D-01 3.2580D-02 Trust test= 9.60D-01 RLast= 1.09D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00547 0.00977 0.01043 0.01093 0.01165 Eigenvalues --- 0.01447 0.01540 0.01581 0.01603 0.01648 Eigenvalues --- 0.01778 0.01786 0.01835 0.01872 0.01956 Eigenvalues --- 0.02087 0.02092 0.02100 0.02147 0.02151 Eigenvalues --- 0.02157 0.02182 0.02183 0.02206 0.02210 Eigenvalues --- 0.02213 0.02349 0.02379 0.02430 0.02464 Eigenvalues --- 0.02510 0.02557 0.02610 0.02652 0.02739 Eigenvalues --- 0.02980 0.03511 0.04641 0.05598 0.05764 Eigenvalues --- 0.07068 0.09191 0.09245 0.11198 0.12604 Eigenvalues --- 0.13193 0.15678 0.15789 0.15978 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16031 Eigenvalues --- 0.16508 0.17725 0.18059 0.20325 0.21126 Eigenvalues --- 0.21982 0.22652 0.22952 0.23207 0.23212 Eigenvalues --- 0.23810 0.23866 0.24305 0.24488 0.24654 Eigenvalues --- 0.24912 0.24973 0.24999 0.25000 0.26833 Eigenvalues --- 0.28995 0.29537 0.30335 0.31478 0.32071 Eigenvalues --- 0.33256 0.33431 0.33794 0.34451 0.34763 Eigenvalues --- 0.34976 0.34996 0.35183 0.35199 0.35306 Eigenvalues --- 0.35361 0.35404 0.35440 0.35617 0.35649 Eigenvalues --- 0.35915 0.35933 0.36069 0.40002 0.41011 Eigenvalues --- 0.41742 0.42093 0.42482 0.45656 0.45980 Eigenvalues --- 0.46681 0.46741 0.47863 0.48459 0.48764 Eigenvalues --- 0.49342 0.50858 0.51736 0.52949 0.54580 Eigenvalues --- 0.55051 0.56374 0.57766 0.58734 0.61334 Eigenvalues --- 0.63161 0.64780 1.29478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.38492451D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20237 0.14171 -0.08263 -0.14075 -0.14763 RFO-DIIS coefs: 0.02693 Iteration 1 RMS(Cart)= 0.00147980 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29603 -0.00002 -0.00012 -0.00002 -0.00014 3.29590 R2 3.24056 0.00001 0.00004 0.00001 0.00005 3.24060 R3 2.53196 -0.00010 0.00016 -0.00020 -0.00005 2.53191 R4 2.55196 0.00009 -0.00004 0.00017 0.00013 2.55209 R5 1.84772 0.00013 0.00022 0.00015 0.00037 1.84809 R6 2.60744 0.00002 -0.00025 0.00014 -0.00012 2.60732 R7 2.55918 -0.00003 -0.00014 0.00002 -0.00012 2.55906 R8 2.49455 -0.00003 -0.00008 0.00003 -0.00005 2.49451 R9 2.55211 0.00014 -0.00032 0.00042 0.00010 2.55221 R10 2.49685 -0.00002 0.00011 -0.00009 0.00002 2.49687 R11 2.53740 0.00003 0.00004 -0.00000 0.00004 2.53744 R12 2.74749 0.00008 -0.00001 0.00006 0.00006 2.74755 R13 2.45639 -0.00004 0.00004 -0.00008 -0.00004 2.45635 R14 2.60252 0.00010 -0.00028 0.00029 0.00001 2.60253 R15 2.18757 -0.00001 -0.00002 -0.00000 -0.00002 2.18755 R16 2.04128 -0.00001 0.00004 -0.00001 0.00003 2.04131 R17 2.04143 -0.00001 0.00006 -0.00003 0.00003 2.04146 R18 2.86530 0.00010 -0.00005 0.00019 0.00014 2.86544 R19 2.05509 0.00000 0.00004 -0.00002 0.00002 2.05511 R20 2.06708 -0.00002 0.00013 -0.00009 0.00004 2.06712 R21 2.93419 -0.00001 0.00067 -0.00034 0.00033 2.93452 R22 2.78404 -0.00006 -0.00010 -0.00013 -0.00023 2.78381 R23 2.80794 -0.00005 -0.00014 -0.00009 -0.00023 2.80771 R24 2.78921 -0.00004 -0.00031 0.00005 -0.00026 2.78895 R25 2.97390 -0.00004 0.00054 -0.00019 0.00035 2.97425 R26 2.54327 0.00006 -0.00000 0.00008 0.00008 2.54335 R27 2.04633 -0.00000 0.00001 0.00001 0.00002 2.04635 R28 2.75399 -0.00002 -0.00033 0.00004 -0.00029 2.75370 R29 2.53425 0.00003 0.00026 -0.00005 0.00020 2.53445 R30 2.05618 0.00002 0.00005 0.00003 0.00008 2.05626 R31 2.50961 0.00001 0.00028 -0.00008 0.00020 2.50981 R32 2.79200 -0.00003 -0.00002 -0.00006 -0.00008 2.79192 R33 2.05144 -0.00001 0.00008 -0.00005 0.00003 2.05146 R34 2.58507 -0.00000 0.00002 -0.00001 0.00000 2.58507 R35 2.04089 0.00000 0.00004 0.00001 0.00005 2.04093 R36 2.78740 -0.00001 0.00001 -0.00004 -0.00003 2.78737 R37 2.64690 0.00001 -0.00007 0.00005 -0.00002 2.64688 R38 2.64577 0.00008 -0.00020 0.00022 0.00002 2.64580 R39 2.61865 -0.00008 0.00013 -0.00020 -0.00006 2.61859 R40 2.04994 0.00000 0.00006 -0.00001 0.00005 2.04999 R41 2.64491 0.00004 -0.00009 0.00011 0.00003 2.64493 R42 2.04875 0.00001 0.00003 0.00001 0.00004 2.04878 R43 2.64297 0.00002 -0.00005 0.00005 0.00000 2.64297 R44 2.71849 -0.00006 0.00020 -0.00020 0.00000 2.71849 R45 2.62095 -0.00009 0.00019 -0.00024 -0.00005 2.62090 R46 2.04899 0.00001 0.00002 0.00002 0.00004 2.04903 R47 2.04759 -0.00002 0.00009 -0.00007 0.00002 2.04760 A1 1.55189 0.00006 -0.00026 0.00032 0.00006 1.55194 A2 1.87224 -0.00011 0.00005 -0.00048 -0.00043 1.87180 A3 1.79379 0.00010 -0.00050 0.00074 0.00024 1.79403 A4 1.79338 0.00006 -0.00031 0.00051 0.00020 1.79358 A5 1.91056 -0.00008 0.00003 -0.00018 -0.00015 1.91042 A6 2.09565 0.00002 0.00028 -0.00011 0.00017 2.09582 A7 2.27694 0.00006 -0.00031 0.00029 -0.00002 2.27692 A8 1.95016 0.00000 -0.00007 0.00008 0.00001 1.95017 A9 2.00102 -0.00007 0.00049 -0.00073 -0.00024 2.00078 A10 2.15770 0.00004 -0.00033 0.00044 0.00011 2.15781 A11 2.12446 0.00003 -0.00016 0.00030 0.00013 2.12460 A12 1.92599 -0.00001 0.00028 -0.00034 -0.00005 1.92594 A13 2.21548 0.00001 -0.00027 0.00024 -0.00003 2.21545 A14 2.14167 0.00001 -0.00002 0.00010 0.00008 2.14175 A15 1.92732 0.00009 0.00018 -0.00003 0.00014 1.92746 A16 1.88656 -0.00004 -0.00016 0.00007 -0.00010 1.88647 A17 1.90221 -0.00000 -0.00007 0.00014 0.00007 1.90228 A18 1.95872 -0.00000 -0.00026 0.00027 0.00001 1.95873 A19 1.87495 -0.00005 0.00026 -0.00035 -0.00009 1.87486 A20 1.91357 0.00001 0.00006 -0.00010 -0.00004 1.91354 A21 1.97817 0.00001 0.00006 -0.00004 0.00002 1.97820 A22 2.01265 -0.00000 0.00031 -0.00019 0.00012 2.01277 A23 1.99981 -0.00006 -0.00001 -0.00020 -0.00021 1.99960 A24 2.11918 -0.00000 -0.00039 0.00020 -0.00020 2.11899 A25 2.10426 0.00004 -0.00006 0.00023 0.00017 2.10443 A26 2.03828 -0.00004 -0.00010 -0.00014 -0.00024 2.03803 A27 2.14534 0.00004 0.00012 0.00010 0.00021 2.14556 A28 1.94277 0.00001 0.00017 0.00005 0.00023 1.94300 A29 2.07758 -0.00005 0.00003 -0.00016 -0.00014 2.07744 A30 2.10523 0.00003 -0.00017 0.00009 -0.00008 2.10515 A31 2.10126 0.00001 -0.00027 0.00016 -0.00011 2.10115 A32 2.08408 -0.00000 0.00024 -0.00011 0.00013 2.08422 A33 2.09775 -0.00001 0.00003 -0.00005 -0.00002 2.09773 A34 2.11228 0.00004 -0.00027 0.00027 0.00001 2.11229 A35 2.07475 -0.00001 -0.00010 0.00001 -0.00009 2.07465 A36 2.07890 -0.00003 0.00031 -0.00021 0.00009 2.07899 A37 2.00280 0.00004 0.00060 0.00000 0.00060 2.00341 A38 2.07046 -0.00004 -0.00019 -0.00007 -0.00026 2.07019 A39 2.18610 -0.00000 -0.00038 0.00019 -0.00019 2.18591 A40 2.17713 -0.00005 -0.00093 0.00016 -0.00078 2.17635 A41 2.06478 -0.00004 -0.00009 -0.00006 -0.00014 2.06463 A42 2.13919 0.00001 -0.00044 0.00017 -0.00028 2.13891 A43 2.06714 0.00003 0.00063 -0.00007 0.00055 2.06769 A44 2.18233 -0.00006 0.00019 -0.00037 -0.00019 2.18214 A45 2.03587 0.00002 0.00004 0.00005 0.00010 2.03597 A46 2.13751 -0.00002 -0.00014 -0.00009 -0.00023 2.13727 A47 1.93848 -0.00000 -0.00036 0.00024 -0.00012 1.93836 A48 1.94395 0.00003 0.00002 0.00019 0.00021 1.94416 A49 1.99365 -0.00002 0.00023 -0.00024 -0.00001 1.99364 A50 2.19294 -0.00009 0.00011 -0.00026 -0.00015 2.19278 A51 2.09654 0.00011 -0.00034 0.00049 0.00016 2.09670 A52 1.93332 -0.00005 0.00021 -0.00029 -0.00008 1.93324 A53 2.10177 0.00005 -0.00025 0.00034 0.00009 2.10186 A54 2.24808 0.00000 0.00005 -0.00005 -0.00000 2.24808 A55 1.99565 0.00002 -0.00011 0.00013 0.00002 1.99567 A56 2.07764 0.00001 -0.00006 0.00006 0.00000 2.07764 A57 2.20986 -0.00003 0.00016 -0.00018 -0.00002 2.20984 A58 2.11810 -0.00001 0.00011 -0.00009 0.00002 2.11812 A59 2.08658 0.00000 -0.00006 0.00002 -0.00003 2.08655 A60 2.07850 0.00001 -0.00006 0.00007 0.00001 2.07851 A61 2.10712 -0.00001 0.00004 -0.00005 -0.00001 2.10711 A62 2.09907 0.00000 -0.00009 0.00005 -0.00004 2.09902 A63 2.07696 0.00000 0.00005 0.00000 0.00005 2.07701 A64 2.08837 -0.00000 0.00006 -0.00002 0.00004 2.08841 A65 2.10425 -0.00001 0.00007 -0.00006 0.00002 2.10427 A66 2.09055 0.00001 -0.00014 0.00008 -0.00006 2.09049 A67 2.09721 0.00001 -0.00014 0.00008 -0.00007 2.09714 A68 2.09174 -0.00000 0.00007 -0.00003 0.00003 2.09178 A69 2.09423 -0.00001 0.00008 -0.00004 0.00003 2.09426 A70 2.08969 0.00000 0.00008 -0.00002 0.00006 2.08975 A71 2.08993 0.00000 -0.00010 0.00005 -0.00006 2.08988 A72 2.10356 -0.00000 0.00003 -0.00003 -0.00000 2.10356 A73 2.10546 -0.00001 0.00002 -0.00006 -0.00004 2.10542 A74 2.07526 0.00002 -0.00011 0.00011 0.00000 2.07526 A75 2.10247 -0.00000 0.00009 -0.00005 0.00003 2.10250 A76 3.14111 -0.00001 0.00013 -0.00062 -0.00049 3.14062 A77 3.14143 0.00002 -0.00001 0.00077 0.00076 3.14219 D1 0.01105 0.00001 -0.00028 0.00055 0.00027 0.01132 D2 3.14110 -0.00000 -0.00010 0.00001 -0.00010 3.14100 D3 -0.01243 -0.00001 0.00024 -0.00046 -0.00022 -0.01265 D4 3.12494 -0.00000 -0.00009 -0.00011 -0.00019 3.12475 D5 -0.87042 -0.00001 -0.00099 -0.00011 -0.00110 -0.87152 D6 1.68348 -0.00000 -0.00116 -0.00008 -0.00125 1.68224 D7 2.90389 -0.00002 -0.00097 -0.00018 -0.00115 2.90274 D8 -0.00752 -0.00002 -0.00002 -0.00041 -0.00042 -0.00794 D9 3.13396 -0.00000 -0.00001 0.00000 -0.00001 3.13395 D10 0.00699 0.00002 0.00006 0.00031 0.00037 0.00736 D11 -3.12411 0.00000 0.00036 -0.00007 0.00028 -3.12382 D12 -0.00016 0.00000 0.00007 -0.00011 -0.00004 -0.00020 D13 3.13324 0.00001 -0.00014 0.00029 0.00015 3.13340 D14 0.00486 0.00001 -0.00003 0.00033 0.00029 0.00515 D15 -3.13662 -0.00001 -0.00004 -0.00007 -0.00011 -3.13673 D16 -0.00456 -0.00001 -0.00009 -0.00013 -0.00022 -0.00478 D17 3.12706 0.00000 -0.00037 0.00023 -0.00014 3.12692 D18 -3.13684 -0.00002 0.00014 -0.00058 -0.00044 -3.13728 D19 -0.00522 -0.00001 -0.00014 -0.00022 -0.00036 -0.00558 D20 -0.86272 0.00001 0.00097 -0.00023 0.00074 -0.86198 D21 -3.01148 -0.00002 0.00129 -0.00059 0.00070 -3.01078 D22 1.19299 -0.00000 0.00135 -0.00059 0.00076 1.19376 D23 2.26873 0.00002 0.00072 0.00026 0.00098 2.26971 D24 0.11996 -0.00001 0.00103 -0.00009 0.00094 0.12090 D25 -1.95874 0.00001 0.00110 -0.00010 0.00100 -1.95775 D26 -0.00636 -0.00001 0.00024 -0.00047 -0.00023 -0.00660 D27 -3.13711 0.00000 0.00007 0.00004 0.00011 -3.13700 D28 -0.00364 0.00000 -0.00004 0.00010 0.00006 -0.00358 D29 -3.13778 0.00000 0.00007 0.00002 0.00009 -3.13769 D30 1.18738 0.00002 0.00061 0.00001 0.00062 1.18800 D31 -1.32648 0.00001 0.00052 0.00014 0.00066 -1.32582 D32 -2.62874 -0.00001 0.00061 -0.00009 0.00052 -2.62822 D33 -2.98962 0.00002 0.00035 0.00026 0.00061 -2.98901 D34 0.77970 0.00001 0.00026 0.00039 0.00065 0.78035 D35 -0.52255 -0.00000 0.00035 0.00016 0.00051 -0.52205 D36 -0.88501 -0.00000 0.00044 0.00007 0.00051 -0.88450 D37 2.88431 -0.00001 0.00035 0.00020 0.00055 2.88486 D38 1.58205 -0.00003 0.00044 -0.00003 0.00041 1.58247 D39 -0.04533 -0.00003 -0.00011 -0.00004 -0.00015 -0.04548 D40 -2.56339 -0.00005 -0.00051 -0.00006 -0.00057 -2.56396 D41 2.45709 -0.00001 -0.00011 -0.00011 -0.00022 2.45686 D42 -0.06097 -0.00003 -0.00050 -0.00014 -0.00064 -0.06162 D43 0.07398 -0.00002 -0.00054 0.00010 -0.00044 0.07354 D44 2.66078 -0.00001 -0.00000 -0.00011 -0.00011 2.66067 D45 -2.38533 -0.00001 -0.00056 0.00014 -0.00042 -2.38576 D46 0.20146 -0.00001 -0.00002 -0.00007 -0.00009 0.20137 D47 -2.89448 -0.00002 0.00029 0.00019 0.00048 -2.89400 D48 0.26142 -0.00002 0.00038 0.00033 0.00072 0.26214 D49 -0.30694 0.00001 0.00064 0.00024 0.00087 -0.30607 D50 2.84896 0.00002 0.00073 0.00038 0.00111 2.85008 D51 2.26470 0.00003 0.00062 0.00024 0.00086 2.26557 D52 -0.86258 0.00003 0.00072 0.00038 0.00110 -0.86148 D53 0.11017 -0.00002 -0.00057 -0.00070 -0.00127 0.10891 D54 3.08971 -0.00001 0.00006 -0.00046 -0.00040 3.08931 D55 -2.43761 -0.00003 -0.00086 -0.00066 -0.00152 -2.43913 D56 0.54192 -0.00001 -0.00024 -0.00042 -0.00065 0.54127 D57 1.28421 -0.00001 -0.00093 -0.00056 -0.00149 1.28272 D58 -2.01944 0.00001 -0.00030 -0.00032 -0.00062 -2.02007 D59 -0.18922 0.00002 -0.00059 0.00039 -0.00020 -0.18942 D60 -2.54691 -0.00001 0.00001 -0.00014 -0.00013 -2.54704 D61 2.32855 0.00003 -0.00048 0.00036 -0.00012 2.32843 D62 -0.02914 -0.00000 0.00012 -0.00016 -0.00004 -0.02918 D63 3.13889 -0.00001 0.00039 -0.00056 -0.00017 3.13872 D64 -0.20346 0.00000 0.00000 -0.00014 -0.00014 -0.20360 D65 -0.01713 -0.00001 0.00030 -0.00071 -0.00041 -0.01754 D66 2.92371 -0.00000 -0.00009 -0.00029 -0.00037 2.92333 D67 -2.82090 0.00001 -0.00114 0.00060 -0.00053 -2.82144 D68 0.54113 -0.00001 -0.00121 0.00004 -0.00117 0.53996 D69 0.51709 -0.00000 -0.00074 0.00016 -0.00058 0.51651 D70 -2.40406 -0.00002 -0.00081 -0.00041 -0.00122 -2.40528 D71 -0.28345 -0.00001 0.00114 -0.00039 0.00075 -0.28270 D72 2.62089 0.00001 0.00126 0.00018 0.00144 2.62232 D73 2.71590 0.00002 0.00010 0.00072 0.00082 2.71672 D74 -0.25632 0.00001 -0.00060 0.00050 -0.00010 -0.25643 D75 -0.14938 0.00002 0.00101 0.00043 0.00144 -0.14795 D76 2.98004 0.00001 0.00120 -0.00014 0.00105 2.98109 D77 1.16675 0.00000 0.00124 0.00010 0.00134 1.16809 D78 -1.98702 -0.00001 0.00143 -0.00047 0.00096 -1.98606 D79 -2.76087 0.00002 0.00049 0.00065 0.00114 -2.75973 D80 0.36855 0.00000 0.00068 0.00008 0.00076 0.36931 D81 0.01190 0.00001 -0.00017 0.00030 0.00014 0.01204 D82 -3.13781 0.00001 -0.00029 0.00039 0.00010 -3.13771 D83 -3.12502 0.00000 0.00020 -0.00009 0.00011 -3.12491 D84 0.00845 0.00000 0.00007 0.00000 0.00008 0.00853 D85 -3.01079 0.00001 0.00059 0.00023 0.00082 -3.00997 D86 0.13145 0.00001 0.00057 0.00028 0.00086 0.13231 D87 0.13927 0.00001 0.00072 0.00014 0.00086 0.14012 D88 -3.00167 0.00001 0.00070 0.00019 0.00090 -3.00078 D89 -3.13369 0.00000 -0.00002 0.00007 0.00006 -3.13364 D90 0.01805 0.00000 0.00012 -0.00002 0.00009 0.01814 D91 0.00725 0.00000 -0.00000 0.00002 0.00002 0.00727 D92 -3.12419 -0.00000 0.00013 -0.00007 0.00006 -3.12413 D93 3.13512 -0.00000 0.00002 -0.00007 -0.00005 3.13507 D94 -0.00529 -0.00000 0.00001 -0.00007 -0.00006 -0.00534 D95 -0.00583 -0.00000 0.00000 -0.00002 -0.00002 -0.00585 D96 3.13694 -0.00000 -0.00000 -0.00002 -0.00002 3.13692 D97 -0.00372 0.00000 -0.00003 0.00004 0.00001 -0.00372 D98 -3.14045 -0.00000 0.00006 -0.00005 0.00001 -3.14044 D99 3.12785 0.00000 -0.00016 0.00013 -0.00003 3.12782 D100 -0.00888 0.00000 -0.00007 0.00004 -0.00003 -0.00891 D101 -0.00129 -0.00000 0.00006 -0.00010 -0.00004 -0.00133 D102 -3.14004 -0.00000 -0.00000 -0.00003 -0.00004 -3.14008 D103 3.13547 -0.00000 -0.00003 -0.00001 -0.00004 3.13543 D104 -0.00328 0.00000 -0.00009 0.00006 -0.00004 -0.00332 D105 0.00268 0.00000 -0.00006 0.00010 0.00004 0.00273 D106 -3.14009 0.00000 -0.00003 0.00004 0.00001 -3.14008 D107 3.14143 0.00000 0.00000 0.00004 0.00004 3.14147 D108 -0.00134 -0.00000 0.00004 -0.00003 0.00001 -0.00134 D109 0.00093 -0.00000 0.00003 -0.00004 -0.00002 0.00091 D110 3.14132 -0.00000 0.00003 -0.00005 -0.00001 3.14130 D111 -3.13948 0.00000 -0.00000 0.00002 0.00002 -3.13946 D112 0.00091 0.00000 0.00000 0.00002 0.00002 0.00094 Item Value Threshold Converged? Maximum Force 0.000137 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.006777 0.000006 NO RMS Displacement 0.001480 0.000004 NO Predicted change in Energy=-6.357652D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.575910 5.335102 7.259639 2 9 0 -1.130442 7.967227 3.818790 3 9 0 3.870563 9.622538 3.821067 4 8 0 3.099717 5.642791 4.899391 5 1 0 3.281281 5.388631 3.972644 6 7 0 5.304146 7.391636 0.963248 7 7 0 4.428575 5.991975 2.494818 8 7 0 4.970967 7.070869 3.099661 9 7 0 2.034279 7.550452 8.473832 10 7 0 -0.324200 9.372075 15.484006 11 6 0 4.650235 6.232749 1.214705 12 6 0 5.483796 7.893759 2.170763 13 6 0 4.923730 7.195203 4.547506 14 6 0 3.515980 6.949074 5.054372 15 6 0 2.403599 8.022560 4.907166 16 6 0 1.043906 7.534143 4.560453 17 6 0 0.098791 8.394168 4.137938 18 6 0 0.334832 9.826365 4.266469 19 6 0 1.623661 10.191807 4.202244 20 6 0 2.652251 9.363485 4.343056 21 6 0 3.037732 7.602407 6.285037 22 6 0 2.255541 6.938896 7.348382 23 6 0 0.951431 5.547301 8.842586 24 6 0 1.295695 6.774509 9.339329 25 6 0 0.946868 7.315872 10.666324 26 6 0 0.335268 6.517711 11.641391 27 6 0 0.004660 7.042359 12.880585 28 6 0 0.288828 8.383421 13.163051 29 6 0 0.904743 9.189089 12.199913 30 6 0 1.230078 8.654743 10.962101 31 6 0 -0.050907 8.931878 14.448836 32 1 0 4.328387 5.547937 0.443787 33 1 0 5.959544 8.831122 2.419859 34 1 0 0.814818 6.480801 4.663496 35 1 0 -0.481488 10.460615 4.606127 36 1 0 3.658410 8.397047 6.687289 37 1 0 0.369733 4.766717 9.310295 38 1 0 0.121980 5.473638 11.438353 39 1 0 -0.467715 6.421877 13.633770 40 1 0 1.123077 10.226744 12.426432 41 1 0 1.707224 9.268267 10.207124 42 1 0 5.289744 8.184109 4.813573 43 1 0 5.569774 6.432330 4.991590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.108019 0.000000 3 F 5.955781 5.267838 0.000000 4 O 2.826204 4.946206 4.194684 0.000000 5 H 3.703443 5.112351 4.277405 0.977969 0.000000 6 N 7.600896 7.063240 3.898616 4.838511 4.142521 7 N 5.592199 6.046255 3.905291 2.769434 1.965776 8 N 5.643112 6.208688 2.870945 2.963109 2.539107 9 N 2.567517 5.644340 5.414213 4.189386 5.146763 10 N 9.356697 11.777134 12.396892 11.733066 12.703494 11 C 6.840941 6.573120 4.346455 4.040924 3.192616 12 C 6.907601 6.816857 2.883522 4.265688 3.791241 13 C 4.692925 6.146548 2.743871 2.420914 2.508347 14 C 3.351415 4.914524 2.965498 1.379735 1.913165 15 C 3.666283 3.698253 2.427246 2.479505 2.929375 16 C 3.521990 2.337823 3.591390 2.813975 3.155089 17 C 4.613543 1.339831 3.979393 4.141913 4.380504 18 C 5.538121 2.409116 3.569499 5.054451 5.334920 19 C 5.739122 3.561022 2.349028 4.833043 5.086346 20 C 5.088501 4.066099 1.350506 3.788575 4.041330 21 C 2.868352 4.856866 3.293279 2.400823 3.210495 22 C 1.744113 4.998037 4.717222 2.896563 3.853709 23 C 1.714854 5.952207 7.095389 4.491441 5.400899 24 C 2.544705 6.146956 6.722532 4.924259 5.887658 25 C 3.990569 7.185276 7.792705 6.378986 7.346365 26 C 4.705052 8.089653 9.126650 7.339089 8.292376 27 C 6.081002 9.179322 10.182210 8.673962 9.634441 28 C 6.767503 9.460589 10.081513 9.148782 10.118652 29 C 6.301587 8.710806 8.898822 8.407839 9.369064 30 C 4.984761 7.554576 7.674840 7.023094 7.982946 31 C 8.201700 10.728178 11.349203 10.580001 11.550267 32 H 7.353725 6.858748 5.312061 4.622882 3.684378 33 H 7.406881 7.278134 2.636961 4.948954 4.629793 34 H 2.938000 2.589792 4.462934 2.445133 2.784520 35 H 6.127389 2.694072 4.501005 6.010197 6.347027 36 H 3.746986 5.598762 3.124431 3.330862 4.069655 37 H 2.446040 6.530728 8.121972 5.260835 6.111825 38 H 4.426596 8.114449 9.449248 7.187040 8.107109 39 H 6.781374 9.957969 11.196162 9.466938 10.414409 40 H 7.129444 9.180156 9.053511 9.031948 9.976558 41 H 4.916777 7.110265 6.751835 6.576864 7.509858 42 H 5.281349 6.500417 2.251271 3.355872 3.543413 43 H 4.722172 6.973110 3.799324 2.594813 2.713809 6 7 8 9 10 6 N 0.000000 7 N 2.251974 0.000000 8 N 2.185901 1.350570 0.000000 9 N 8.193053 6.626470 6.142951 0.000000 10 N 15.698816 14.238432 13.664053 7.617301 0.000000 11 C 1.354197 1.321285 2.087672 7.827802 15.434161 12 C 1.320036 2.198928 1.342755 7.193448 14.600023 13 C 3.609738 2.430321 1.453940 4.887859 12.324228 14 C 4.486724 2.881004 2.439819 3.774891 11.375200 15 C 4.936165 3.747429 3.280879 3.616682 11.005981 16 C 5.577620 4.254541 4.215489 4.036785 11.161259 17 C 6.178953 5.217031 5.154342 4.822649 11.395985 18 C 6.444630 5.882178 5.517966 5.076397 11.246059 19 C 5.646062 5.331175 4.707483 5.039030 11.477991 20 C 4.726927 4.235374 3.489780 4.553272 11.531700 21 C 5.788134 4.346688 3.763848 2.408410 9.952655 22 C 7.090057 5.401465 5.044065 1.299844 8.874897 23 C 9.188671 7.251374 7.173501 2.306763 7.769465 24 C 9.306302 7.568000 7.247683 1.377200 6.865017 25 C 10.636790 8.980450 8.573668 2.458559 5.390144 26 C 11.810006 10.034508 9.734313 3.739870 4.831975 27 C 13.047201 11.337481 10.969571 4.878215 3.509064 28 C 13.227707 11.690496 11.176629 5.072397 2.596165 29 C 12.200337 10.808691 10.189976 4.224295 3.511275 30 C 10.870627 9.434808 8.849908 2.838606 4.835077 31 C 14.591436 13.099898 12.549356 6.477423 1.157601 32 H 2.149691 2.100937 3.128242 8.588051 16.201197 33 H 2.150205 3.226491 2.130236 7.327920 14.506896 34 H 5.888593 4.242801 4.479659 4.141243 11.257898 35 H 7.494182 6.966713 6.594626 5.455022 10.933339 36 H 6.040194 4.894317 4.043838 2.558566 9.705364 37 H 10.045488 8.026592 8.065509 3.349562 7.733406 38 H 11.843200 9.939932 9.777402 4.093706 5.635973 39 H 13.956967 12.175168 11.872990 5.844537 3.485346 40 H 12.526922 11.291437 10.571399 4.859617 3.489101 41 H 10.094991 8.810193 8.123829 2.462144 5.655347 42 H 3.931059 3.305100 2.068433 4.939339 12.115518 43 H 4.149502 2.780309 2.084633 5.086839 12.388374 11 12 13 14 15 11 C 0.000000 12 C 2.089934 0.000000 13 C 3.479752 2.539795 0.000000 14 C 4.067271 3.616618 1.516328 0.000000 15 C 4.678147 4.122148 2.676739 1.552880 0.000000 16 C 5.088543 5.054955 3.894622 2.587937 1.485775 17 C 5.825175 5.754865 4.988517 3.821693 2.458037 18 C 6.391403 5.885472 5.297167 4.361112 2.818510 19 C 5.810307 4.930373 4.470939 3.849976 2.410570 20 C 4.855927 3.859611 3.146882 2.661087 1.475848 21 C 5.494032 4.795348 2.596501 1.473127 1.573907 22 C 6.622326 6.175851 3.876833 2.617498 2.675030 23 C 8.505031 8.400084 6.078031 4.784605 4.870650 24 C 8.806586 8.377425 6.025047 4.829182 4.735943 25 C 10.208877 9.648431 7.298625 6.182951 5.982422 26 C 11.287866 10.867090 8.475623 7.327471 7.203635 27 C 12.582908 12.060103 9.677852 8.578326 8.383979 28 C 12.900008 12.167902 9.855039 8.844350 8.530071 29 C 11.976788 11.100876 8.870580 7.930636 7.536015 30 C 10.610149 9.795960 7.544558 6.560177 6.199923 31 C 14.301337 13.507838 11.216033 10.242565 9.894186 32 H 1.080217 3.133735 4.461886 4.886787 5.454386 33 H 3.149322 1.080294 2.876808 4.056325 4.414206 34 H 5.163924 5.478095 4.172167 2.769178 2.227246 35 H 7.463992 6.935731 6.315278 5.339625 3.789256 36 H 5.968005 4.897381 2.761184 2.187083 2.209893 37 H 9.274185 9.322282 7.022862 5.724896 5.841632 38 H 11.207333 10.976988 8.573468 7.379116 7.372868 39 H 13.433627 12.999517 10.593673 9.473850 9.325248 40 H 12.413527 11.385844 9.258115 8.415247 7.939618 41 H 9.936764 8.985258 6.831895 5.933052 5.488741 42 H 4.143504 2.665784 1.087517 2.174749 2.892177 43 H 3.892332 3.178086 1.093873 2.118734 3.544097 16 17 18 19 20 16 C 0.000000 17 C 1.345884 0.000000 18 C 2.417332 1.457197 0.000000 19 C 2.743648 2.358150 1.341176 0.000000 20 C 2.445512 2.738943 2.364435 1.328134 0.000000 21 C 2.637081 3.724822 4.040579 3.611456 2.649771 22 C 3.097568 4.132353 4.639482 4.569342 3.881752 23 C 4.721521 5.564653 6.295350 6.599705 6.140181 24 C 4.845420 5.577665 5.997583 6.178603 5.788419 25 C 6.110541 6.670965 6.901834 7.107277 6.861834 26 C 7.188531 7.738140 8.083111 8.396419 8.168999 27 C 8.399194 8.847040 9.058846 9.373035 9.235083 28 C 8.677332 9.027119 9.012956 9.238404 9.183605 29 C 7.817900 8.141062 7.979377 8.092280 8.050740 30 C 6.501654 6.922204 6.856067 6.943569 6.807103 31 C 10.046511 10.325994 10.228856 10.458692 10.469964 32 H 5.628479 6.295814 6.990445 6.557977 5.707200 33 H 5.516140 6.123003 6.003155 4.881418 3.862679 34 H 1.082879 2.109473 3.403059 3.826035 3.433469 35 H 3.300477 2.196845 1.088127 2.160331 3.330648 36 H 3.479033 4.378366 4.353101 3.679241 2.727964 37 H 5.538425 6.323376 7.144329 7.556197 7.142383 38 H 7.238862 7.862956 8.392107 8.767978 8.477996 39 H 9.265377 9.715023 9.999047 10.370145 10.232527 40 H 8.314445 8.550241 8.207718 8.239483 8.271914 41 H 5.944078 6.339253 6.122607 6.076059 5.940492 42 H 4.302751 5.238950 5.248569 4.224303 2.927232 43 H 4.677965 5.874452 6.280915 5.507135 4.186193 21 22 23 24 25 21 C 0.000000 22 C 1.477421 0.000000 23 C 3.888081 2.422785 0.000000 24 C 3.612314 2.216348 1.367958 0.000000 25 C 4.863074 3.586568 2.540449 1.475015 0.000000 26 C 6.096754 4.721734 3.025667 2.507560 1.400668 27 C 7.281100 5.973477 4.408742 3.778757 2.421883 28 C 7.448055 6.305948 5.210473 4.268867 2.793980 29 C 6.484825 5.515920 4.953428 3.763772 2.421284 30 C 5.123471 4.129730 3.771761 2.484547 1.400096 31 C 8.829201 7.727103 6.624959 5.707419 4.232544 32 H 6.325096 7.341995 9.052274 9.477994 10.911486 33 H 4.998633 6.449070 8.781578 8.594197 9.768679 34 H 2.971320 3.081258 4.284260 4.709663 6.062072 35 H 4.834563 5.235819 6.643907 6.256913 6.975356 36 H 1.085588 2.128683 4.482644 3.904916 4.934989 37 H 4.930673 3.481915 1.080016 2.211216 2.944501 38 H 6.292053 4.840136 2.726063 2.734186 2.161086 39 H 8.227131 6.869463 5.072898 4.655769 3.406759 40 H 6.947646 6.154593 5.896660 4.634429 3.406202 41 H 4.464091 3.728140 4.034697 2.672313 2.144960 42 H 2.752297 4.145142 6.481255 6.198538 7.339557 43 H 3.074625 4.098197 6.078038 6.106363 7.372551 26 27 28 29 30 26 C 0.000000 27 C 1.385697 0.000000 28 C 2.408003 1.399638 0.000000 29 C 2.787922 2.425266 1.398602 0.000000 30 C 2.414338 2.789625 2.409096 1.386920 0.000000 31 C 3.722778 2.456172 1.438565 2.457046 3.724922 32 H 11.927774 13.251485 13.643228 12.774421 11.396784 33 H 11.046312 12.169104 12.156218 11.014927 9.765699 34 H 6.994452 8.276004 8.725770 8.008776 6.676143 35 H 8.106079 8.965905 8.839064 7.823298 6.825616 36 H 6.254463 7.317238 7.299983 6.212812 4.923131 37 H 2.915678 4.249564 5.284962 5.309756 4.311079 38 H 1.084806 2.134170 3.386629 3.872631 3.402077 39 H 2.150241 1.084170 2.154434 3.405444 3.873758 40 H 3.872191 3.405498 2.153234 1.084301 2.151024 41 H 3.391894 3.873085 3.395925 2.149757 1.083546 42 H 8.599001 9.711456 9.734612 8.648482 7.382871 43 H 8.463285 9.673617 9.923100 9.017880 7.708377 31 32 33 34 35 31 C 0.000000 32 H 15.058906 0.000000 33 H 13.447378 4.164713 0.000000 34 H 10.124728 5.569681 6.084910 0.000000 35 H 9.970022 8.037063 6.994420 4.186002 0.000000 36 H 8.618972 6.895478 4.867710 3.981678 5.072307 37 H 6.627979 9.741468 9.759277 4.972819 7.434665 38 H 4.588281 11.771995 11.255358 6.884264 8.480178 39 H 2.671734 14.062077 13.147849 9.061687 9.889890 40 H 2.673019 13.257037 11.201370 8.624981 7.986645 41 H 4.603944 10.771913 8.883401 6.268825 6.130524 42 H 11.041739 5.193134 2.568487 4.790485 6.207466 43 H 11.281812 4.796427 3.538351 4.766509 7.279659 36 37 38 39 40 36 H 0.000000 37 H 5.556515 0.000000 38 H 6.604942 2.256047 0.000000 39 H 8.317439 4.704605 2.463078 0.000000 40 H 6.535554 6.331645 4.956865 4.297126 0.000000 41 H 4.117692 4.780914 4.292800 4.957237 2.487013 42 H 2.493473 7.490366 8.828371 10.679404 8.915666 43 H 3.223169 6.961746 8.494604 10.542232 9.457672 41 42 43 41 H 0.000000 42 H 6.565077 0.000000 43 H 7.082628 1.782929 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251048 0.0636537 0.0617078 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.3296011023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000909 0.000056 0.000043 Rot= 1.000000 -0.000004 0.000015 -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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1169 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2306 1641. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262716 A.U. after 9 cycles NFock= 9 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 -0.000008542 -0.000001110 0.000019690 2 9 0.000070761 0.000033070 0.000011563 3 9 0.000066297 -0.000014351 0.000001997 4 8 -0.000006180 -0.000093853 -0.000043312 5 1 -0.000003977 0.000031028 0.000025978 6 7 -0.000001625 0.000046862 0.000039891 7 7 -0.000054453 -0.000067413 -0.000021639 8 7 0.000012937 0.000104791 0.000012155 9 7 0.000026011 0.000014446 -0.000057930 10 7 -0.000016870 0.000022528 0.000011159 11 6 0.000020152 -0.000032312 0.000020621 12 6 0.000019821 0.000017609 -0.000084401 13 6 0.000047221 -0.000037653 -0.000023905 14 6 -0.000020442 0.000115495 0.000039429 15 6 0.000018670 -0.000040985 0.000016417 16 6 0.000078838 0.000013271 0.000021364 17 6 -0.000146943 -0.000048435 -0.000050112 18 6 0.000005240 -0.000001130 0.000037818 19 6 0.000026526 0.000009769 -0.000048298 20 6 -0.000084758 -0.000006328 0.000032019 21 6 0.000012505 -0.000005633 -0.000048111 22 6 0.000009914 0.000077282 0.000008606 23 6 -0.000022906 -0.000061870 0.000003036 24 6 -0.000029345 -0.000035480 0.000033715 25 6 -0.000010434 -0.000047804 -0.000017612 26 6 -0.000015662 -0.000027282 0.000048995 27 6 -0.000006619 -0.000051295 -0.000019390 28 6 -0.000019683 0.000050055 0.000035872 29 6 0.000024865 0.000003010 -0.000062628 30 6 0.000008736 0.000105746 0.000049843 31 6 0.000041470 -0.000068171 -0.000060625 32 1 0.000001985 0.000012201 0.000026822 33 1 -0.000009244 -0.000018075 0.000001248 34 1 0.000001140 0.000010878 0.000017008 35 1 -0.000011330 -0.000017057 0.000002870 36 1 -0.000003283 -0.000023161 -0.000009979 37 1 0.000007676 0.000022007 0.000011697 38 1 0.000004346 0.000015071 0.000008133 39 1 0.000004386 -0.000004402 -0.000010726 40 1 -0.000000857 -0.000004186 -0.000006914 41 1 -0.000011399 -0.000007438 0.000024343 42 1 0.000011387 -0.000012202 -0.000003812 43 1 -0.000036334 0.000022506 0.000007108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146943 RMS 0.000038822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079765 RMS 0.000021661 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= -5.41D-07 DEPred=-6.36D-07 R= 8.50D-01 Trust test= 8.50D-01 RLast= 6.92D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00417 0.00963 0.01037 0.01089 0.01150 Eigenvalues --- 0.01445 0.01557 0.01582 0.01644 0.01654 Eigenvalues --- 0.01785 0.01789 0.01867 0.01887 0.01962 Eigenvalues --- 0.02091 0.02100 0.02109 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02203 0.02206 0.02213 Eigenvalues --- 0.02226 0.02347 0.02378 0.02442 0.02479 Eigenvalues --- 0.02516 0.02563 0.02608 0.02718 0.02891 Eigenvalues --- 0.03048 0.03574 0.04692 0.05657 0.05842 Eigenvalues --- 0.07241 0.09181 0.09203 0.11100 0.12830 Eigenvalues --- 0.13554 0.15617 0.15801 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16172 Eigenvalues --- 0.16364 0.17655 0.17971 0.20448 0.21218 Eigenvalues --- 0.21960 0.22582 0.22996 0.23153 0.23271 Eigenvalues --- 0.23794 0.24219 0.24333 0.24526 0.24651 Eigenvalues --- 0.24960 0.24967 0.24999 0.25198 0.26427 Eigenvalues --- 0.29350 0.29943 0.30513 0.31532 0.31943 Eigenvalues --- 0.33242 0.33408 0.34158 0.34440 0.34939 Eigenvalues --- 0.34979 0.35125 0.35181 0.35296 0.35339 Eigenvalues --- 0.35393 0.35438 0.35560 0.35611 0.35673 Eigenvalues --- 0.35912 0.35941 0.36596 0.39894 0.41665 Eigenvalues --- 0.42135 0.42452 0.42754 0.45708 0.46091 Eigenvalues --- 0.46676 0.47441 0.47867 0.48284 0.49338 Eigenvalues --- 0.49979 0.51582 0.51681 0.52639 0.54588 Eigenvalues --- 0.54990 0.56492 0.58567 0.58736 0.60749 Eigenvalues --- 0.63190 0.64538 1.29660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.82525922D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19797 0.05356 -0.13204 -0.08855 -0.04202 RFO-DIIS coefs: -0.01263 0.02372 Iteration 1 RMS(Cart)= 0.00114465 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29590 0.00004 -0.00010 0.00011 0.00001 3.29591 R2 3.24060 -0.00000 0.00006 -0.00004 0.00002 3.24062 R3 2.53191 -0.00008 -0.00004 -0.00007 -0.00011 2.53181 R4 2.55209 0.00006 0.00009 0.00003 0.00012 2.55221 R5 1.84809 -0.00003 0.00051 -0.00035 0.00016 1.84825 R6 2.60732 0.00007 -0.00010 0.00013 0.00003 2.60735 R7 2.55906 0.00003 -0.00014 0.00012 -0.00003 2.55904 R8 2.49451 -0.00005 -0.00012 0.00003 -0.00009 2.49442 R9 2.55221 0.00005 -0.00001 0.00010 0.00009 2.55230 R10 2.49687 -0.00003 0.00004 -0.00006 -0.00002 2.49685 R11 2.53744 0.00003 0.00007 -0.00001 0.00006 2.53750 R12 2.74755 -0.00000 -0.00011 0.00011 -0.00000 2.74755 R13 2.45635 -0.00002 -0.00004 0.00000 -0.00003 2.45631 R14 2.60253 0.00008 -0.00015 0.00023 0.00008 2.60261 R15 2.18755 0.00002 -0.00004 0.00003 -0.00000 2.18755 R16 2.04131 -0.00003 0.00008 -0.00010 -0.00002 2.04129 R17 2.04146 -0.00002 0.00008 -0.00010 -0.00002 2.04144 R18 2.86544 0.00002 -0.00002 0.00012 0.00009 2.86554 R19 2.05511 -0.00001 0.00005 -0.00006 -0.00001 2.05510 R20 2.06712 -0.00003 0.00012 -0.00015 -0.00003 2.06709 R21 2.93452 -0.00005 0.00029 -0.00025 0.00004 2.93456 R22 2.78381 -0.00001 -0.00006 -0.00005 -0.00011 2.78370 R23 2.80771 -0.00004 -0.00009 -0.00008 -0.00017 2.80754 R24 2.78895 -0.00003 -0.00011 -0.00005 -0.00016 2.78879 R25 2.97425 -0.00004 0.00035 -0.00022 0.00013 2.97438 R26 2.54335 0.00004 0.00003 0.00004 0.00007 2.54342 R27 2.04635 -0.00001 0.00005 -0.00005 -0.00001 2.04634 R28 2.75370 0.00001 -0.00021 0.00007 -0.00013 2.75357 R29 2.53445 0.00003 0.00010 0.00003 0.00013 2.53458 R30 2.05626 -0.00000 0.00008 -0.00005 0.00004 2.05630 R31 2.50981 -0.00000 0.00010 -0.00001 0.00009 2.50990 R32 2.79192 0.00002 -0.00002 0.00002 0.00001 2.79193 R33 2.05146 -0.00002 0.00009 -0.00011 -0.00002 2.05145 R34 2.58507 0.00000 -0.00001 0.00001 0.00000 2.58507 R35 2.04093 -0.00001 0.00007 -0.00007 -0.00000 2.04093 R36 2.78737 -0.00000 -0.00004 0.00002 -0.00002 2.78736 R37 2.64688 0.00002 -0.00007 0.00009 0.00002 2.64690 R38 2.64580 0.00007 -0.00010 0.00020 0.00010 2.64589 R39 2.61859 -0.00005 0.00004 -0.00012 -0.00008 2.61851 R40 2.04999 -0.00002 0.00009 -0.00009 -0.00000 2.04998 R41 2.64493 0.00003 -0.00004 0.00008 0.00005 2.64498 R42 2.04878 -0.00001 0.00006 -0.00005 0.00001 2.04879 R43 2.64297 0.00002 -0.00002 0.00004 0.00003 2.64300 R44 2.71849 -0.00007 0.00013 -0.00021 -0.00009 2.71841 R45 2.62090 -0.00007 0.00008 -0.00018 -0.00010 2.62080 R46 2.04903 -0.00000 0.00006 -0.00005 0.00001 2.04905 R47 2.04760 -0.00003 0.00008 -0.00011 -0.00003 2.04758 A1 1.55194 0.00004 -0.00013 0.00021 0.00009 1.55203 A2 1.87180 -0.00004 -0.00012 -0.00018 -0.00030 1.87151 A3 1.79403 0.00001 0.00002 0.00006 0.00009 1.79412 A4 1.79358 -0.00003 -0.00001 -0.00000 -0.00001 1.79357 A5 1.91042 0.00001 -0.00008 0.00006 -0.00002 1.91040 A6 2.09582 -0.00007 0.00009 -0.00021 -0.00012 2.09569 A7 2.27692 0.00006 -0.00001 0.00015 0.00014 2.27706 A8 1.95017 0.00000 0.00001 0.00001 0.00003 1.95020 A9 2.00078 0.00002 0.00002 -0.00004 -0.00002 2.00076 A10 2.15781 0.00000 -0.00008 0.00012 0.00005 2.15786 A11 2.12460 -0.00002 0.00006 -0.00008 -0.00002 2.12457 A12 1.92594 -0.00001 0.00004 -0.00008 -0.00004 1.92590 A13 2.21545 0.00001 -0.00014 0.00015 0.00001 2.21545 A14 2.14175 -0.00000 0.00010 -0.00007 0.00003 2.14178 A15 1.92746 -0.00004 -0.00009 -0.00001 -0.00010 1.92736 A16 1.88647 0.00001 -0.00001 0.00003 0.00002 1.88648 A17 1.90228 0.00003 -0.00008 0.00019 0.00011 1.90239 A18 1.95873 0.00003 -0.00003 0.00017 0.00014 1.95887 A19 1.87486 -0.00002 0.00014 -0.00029 -0.00016 1.87471 A20 1.91354 -0.00001 0.00007 -0.00009 -0.00002 1.91352 A21 1.97820 -0.00002 -0.00015 0.00003 -0.00012 1.97808 A22 2.01277 -0.00000 0.00010 -0.00011 -0.00002 2.01275 A23 1.99960 -0.00000 0.00017 -0.00009 0.00007 1.99967 A24 2.11899 0.00001 -0.00009 -0.00002 -0.00011 2.11888 A25 2.10443 0.00002 0.00002 0.00020 0.00022 2.10465 A26 2.03803 0.00001 -0.00014 -0.00001 -0.00015 2.03788 A27 2.14556 -0.00002 0.00009 -0.00009 0.00001 2.14557 A28 1.94300 0.00001 0.00014 -0.00000 0.00014 1.94314 A29 2.07744 -0.00001 -0.00006 -0.00002 -0.00008 2.07736 A30 2.10515 0.00000 -0.00004 0.00007 0.00003 2.10518 A31 2.10115 0.00002 -0.00014 0.00016 0.00001 2.10116 A32 2.08422 -0.00001 0.00017 -0.00015 0.00002 2.08424 A33 2.09773 -0.00001 -0.00003 -0.00000 -0.00003 2.09770 A34 2.11229 0.00003 -0.00006 0.00014 0.00008 2.11237 A35 2.07465 0.00000 -0.00006 0.00003 -0.00003 2.07462 A36 2.07899 -0.00004 0.00009 -0.00015 -0.00006 2.07893 A37 2.00341 0.00002 0.00046 -0.00013 0.00033 2.00374 A38 2.07019 -0.00002 -0.00018 -0.00002 -0.00020 2.06999 A39 2.18591 0.00001 -0.00023 0.00018 -0.00005 2.18586 A40 2.17635 -0.00002 -0.00057 0.00015 -0.00042 2.17593 A41 2.06463 -0.00005 -0.00005 -0.00013 -0.00018 2.06445 A42 2.13891 0.00004 -0.00027 0.00019 -0.00008 2.13883 A43 2.06769 0.00001 0.00036 -0.00004 0.00032 2.06801 A44 2.18214 0.00002 0.00007 -0.00004 0.00003 2.18218 A45 2.03597 -0.00002 0.00010 -0.00012 -0.00002 2.03595 A46 2.13727 -0.00000 -0.00006 -0.00013 -0.00019 2.13709 A47 1.93836 0.00000 -0.00018 0.00017 -0.00001 1.93834 A48 1.94416 0.00000 -0.00002 0.00011 0.00009 1.94425 A49 1.99364 -0.00003 0.00010 -0.00017 -0.00006 1.99358 A50 2.19278 -0.00001 0.00005 -0.00010 -0.00006 2.19273 A51 2.09670 0.00004 -0.00015 0.00026 0.00012 2.09682 A52 1.93324 -0.00003 0.00010 -0.00018 -0.00009 1.93315 A53 2.10186 0.00004 -0.00004 0.00019 0.00015 2.10200 A54 2.24808 -0.00001 -0.00005 -0.00001 -0.00006 2.24802 A55 1.99567 0.00001 -0.00008 0.00012 0.00004 1.99571 A56 2.07764 0.00001 -0.00004 0.00005 0.00001 2.07766 A57 2.20984 -0.00002 0.00012 -0.00017 -0.00005 2.20979 A58 2.11812 -0.00002 0.00012 -0.00014 -0.00003 2.11809 A59 2.08655 0.00001 -0.00006 0.00006 0.00000 2.08655 A60 2.07851 0.00001 -0.00006 0.00009 0.00002 2.07854 A61 2.10711 -0.00001 0.00004 -0.00006 -0.00001 2.10710 A62 2.09902 0.00001 -0.00011 0.00010 -0.00000 2.09902 A63 2.07701 -0.00000 0.00006 -0.00005 0.00002 2.07703 A64 2.08841 -0.00001 0.00010 -0.00010 -0.00000 2.08841 A65 2.10427 -0.00000 0.00007 -0.00007 -0.00001 2.10426 A66 2.09049 0.00001 -0.00016 0.00017 0.00001 2.09050 A67 2.09714 0.00002 -0.00020 0.00021 0.00001 2.09715 A68 2.09178 -0.00002 0.00009 -0.00011 -0.00002 2.09175 A69 2.09426 -0.00001 0.00011 -0.00010 0.00002 2.09428 A70 2.08975 -0.00001 0.00014 -0.00012 0.00001 2.08976 A71 2.08988 0.00001 -0.00016 0.00015 -0.00000 2.08987 A72 2.10356 -0.00000 0.00002 -0.00003 -0.00001 2.10355 A73 2.10542 -0.00001 -0.00001 -0.00002 -0.00003 2.10539 A74 2.07526 0.00001 -0.00010 0.00014 0.00003 2.07529 A75 2.10250 -0.00001 0.00011 -0.00012 -0.00000 2.10250 A76 3.14062 0.00003 -0.00007 0.00104 0.00097 3.14159 A77 3.14219 -0.00003 0.00006 -0.00112 -0.00106 3.14114 D1 0.01132 -0.00000 -0.00014 -0.00012 -0.00025 0.01106 D2 3.14100 -0.00001 -0.00000 -0.00035 -0.00035 3.14065 D3 -0.01265 0.00000 0.00013 0.00013 0.00026 -0.01239 D4 3.12475 0.00000 -0.00006 0.00009 0.00002 3.12477 D5 -0.87152 0.00001 -0.00065 0.00022 -0.00043 -0.87195 D6 1.68224 -0.00001 -0.00090 0.00006 -0.00084 1.68139 D7 2.90274 -0.00001 -0.00071 -0.00004 -0.00075 2.90199 D8 -0.00794 0.00001 0.00000 0.00021 0.00022 -0.00772 D9 3.13395 -0.00000 0.00005 -0.00008 -0.00003 3.13392 D10 0.00736 -0.00001 -0.00003 -0.00012 -0.00016 0.00720 D11 -3.12382 -0.00001 0.00050 -0.00053 -0.00002 -3.12385 D12 -0.00020 0.00001 -0.00005 0.00012 0.00008 -0.00012 D13 3.13340 0.00001 -0.00012 0.00040 0.00029 3.13368 D14 0.00515 -0.00001 0.00003 -0.00021 -0.00019 0.00497 D15 -3.13673 0.00000 -0.00002 0.00007 0.00005 -3.13668 D16 -0.00478 0.00000 0.00005 0.00000 0.00005 -0.00473 D17 3.12692 0.00000 -0.00046 0.00039 -0.00007 3.12685 D18 -3.13728 -0.00000 0.00013 -0.00031 -0.00018 -3.13746 D19 -0.00558 -0.00000 -0.00038 0.00007 -0.00031 -0.00588 D20 -0.86198 0.00001 0.00063 -0.00025 0.00038 -0.86160 D21 -3.01078 -0.00000 0.00073 -0.00048 0.00025 -3.01053 D22 1.19376 -0.00002 0.00070 -0.00050 0.00020 1.19396 D23 2.26971 0.00001 0.00054 0.00009 0.00064 2.27034 D24 0.12090 0.00000 0.00064 -0.00013 0.00051 0.12142 D25 -1.95775 -0.00001 0.00061 -0.00015 0.00046 -1.95729 D26 -0.00660 0.00000 0.00011 0.00007 0.00018 -0.00642 D27 -3.13700 0.00001 -0.00002 0.00029 0.00027 -3.13673 D28 -0.00358 -0.00000 -0.00001 0.00004 0.00003 -0.00355 D29 -3.13769 -0.00000 0.00000 -0.00005 -0.00005 -3.13773 D30 1.18800 -0.00001 0.00033 -0.00017 0.00016 1.18816 D31 -1.32582 0.00001 0.00052 0.00005 0.00056 -1.32525 D32 -2.62822 0.00000 0.00044 -0.00001 0.00043 -2.62779 D33 -2.98901 -0.00001 0.00023 -0.00002 0.00021 -2.98880 D34 0.78035 0.00001 0.00042 0.00019 0.00061 0.78096 D35 -0.52205 -0.00000 0.00035 0.00013 0.00048 -0.52157 D36 -0.88450 -0.00001 0.00039 -0.00022 0.00017 -0.88433 D37 2.88486 0.00001 0.00058 -0.00001 0.00058 2.88544 D38 1.58247 -0.00000 0.00051 -0.00006 0.00044 1.58291 D39 -0.04548 0.00001 0.00023 -0.00007 0.00016 -0.04531 D40 -2.56396 0.00002 0.00002 0.00010 0.00012 -2.56384 D41 2.45686 -0.00001 -0.00005 -0.00024 -0.00029 2.45658 D42 -0.06162 -0.00001 -0.00026 -0.00007 -0.00033 -0.06194 D43 0.07354 -0.00001 -0.00014 -0.00007 -0.00021 0.07333 D44 2.66067 -0.00001 0.00017 -0.00013 0.00004 2.66070 D45 -2.38576 -0.00001 -0.00014 -0.00027 -0.00042 -2.38617 D46 0.20137 -0.00001 0.00017 -0.00034 -0.00017 0.20120 D47 -2.89400 0.00002 0.00028 0.00032 0.00061 -2.89340 D48 0.26214 0.00002 0.00051 0.00028 0.00079 0.26293 D49 -0.30607 0.00000 0.00047 0.00014 0.00061 -0.30545 D50 2.85008 0.00000 0.00070 0.00010 0.00080 2.85087 D51 2.26557 0.00000 0.00052 0.00025 0.00077 2.26634 D52 -0.86148 0.00001 0.00074 0.00021 0.00096 -0.86052 D53 0.10891 -0.00001 -0.00044 -0.00056 -0.00100 0.10791 D54 3.08931 -0.00001 -0.00016 -0.00047 -0.00062 3.08868 D55 -2.43913 -0.00001 -0.00056 -0.00040 -0.00095 -2.44008 D56 0.54127 -0.00000 -0.00027 -0.00030 -0.00057 0.54070 D57 1.28272 -0.00001 -0.00060 -0.00047 -0.00107 1.28164 D58 -2.02007 -0.00000 -0.00032 -0.00038 -0.00070 -2.02076 D59 -0.18942 -0.00000 -0.00032 0.00005 -0.00027 -0.18969 D60 -2.54704 -0.00000 0.00001 -0.00019 -0.00019 -2.54722 D61 2.32843 0.00000 -0.00021 0.00014 -0.00007 2.32837 D62 -0.02918 0.00000 0.00012 -0.00010 0.00002 -0.02916 D63 3.13872 -0.00000 0.00015 -0.00026 -0.00010 3.13861 D64 -0.20360 -0.00000 -0.00002 -0.00017 -0.00019 -0.20379 D65 -0.01754 -0.00000 -0.00007 -0.00022 -0.00029 -0.01783 D66 2.92333 -0.00000 -0.00025 -0.00013 -0.00038 2.92295 D67 -2.82144 0.00001 -0.00057 0.00036 -0.00021 -2.82165 D68 0.53996 -0.00000 -0.00076 0.00018 -0.00058 0.53938 D69 0.51651 0.00000 -0.00040 0.00026 -0.00014 0.51637 D70 -2.40528 -0.00001 -0.00059 0.00009 -0.00050 -2.40578 D71 -0.28270 -0.00002 0.00057 -0.00047 0.00011 -0.28259 D72 2.62232 -0.00001 0.00080 -0.00031 0.00048 2.62281 D73 2.71672 0.00001 0.00011 0.00054 0.00064 2.71736 D74 -0.25643 0.00001 -0.00021 0.00047 0.00026 -0.25617 D75 -0.14795 0.00001 0.00074 0.00010 0.00085 -0.14710 D76 2.98109 0.00001 0.00089 -0.00014 0.00075 2.98184 D77 1.16809 0.00000 0.00081 -0.00004 0.00077 1.16886 D78 -1.98606 -0.00000 0.00096 -0.00029 0.00067 -1.98539 D79 -2.75973 0.00000 0.00042 0.00022 0.00064 -2.75909 D80 0.36931 0.00000 0.00056 -0.00002 0.00054 0.36985 D81 0.01204 -0.00000 -0.00009 -0.00013 -0.00022 0.01182 D82 -3.13771 -0.00000 -0.00011 -0.00003 -0.00014 -3.13785 D83 -3.12491 0.00000 0.00011 -0.00008 0.00003 -3.12487 D84 0.00853 0.00000 0.00010 0.00002 0.00012 0.00864 D85 -3.00997 0.00001 0.00051 0.00020 0.00071 -3.00926 D86 0.13231 0.00000 0.00052 0.00020 0.00072 0.13303 D87 0.14012 0.00000 0.00052 0.00010 0.00063 0.14075 D88 -3.00078 0.00000 0.00053 0.00010 0.00063 -3.00015 D89 -3.13364 0.00000 -0.00001 0.00007 0.00005 -3.13358 D90 0.01814 0.00000 0.00008 -0.00002 0.00006 0.01820 D91 0.00727 0.00000 -0.00002 0.00007 0.00005 0.00732 D92 -3.12413 0.00000 0.00007 -0.00001 0.00006 -3.12408 D93 3.13507 -0.00000 0.00001 -0.00005 -0.00004 3.13503 D94 -0.00534 -0.00000 -0.00000 -0.00004 -0.00004 -0.00539 D95 -0.00585 -0.00000 0.00002 -0.00006 -0.00004 -0.00589 D96 3.13692 -0.00000 0.00000 -0.00005 -0.00004 3.13688 D97 -0.00372 -0.00000 -0.00000 -0.00003 -0.00003 -0.00374 D98 -3.14044 -0.00000 0.00005 -0.00006 -0.00000 -3.14044 D99 3.12782 0.00000 -0.00009 0.00006 -0.00003 3.12779 D100 -0.00891 0.00000 -0.00004 0.00003 -0.00001 -0.00892 D101 -0.00133 -0.00000 0.00003 -0.00004 -0.00001 -0.00134 D102 -3.14008 0.00000 -0.00001 0.00006 0.00005 -3.14003 D103 3.13543 -0.00000 -0.00003 -0.00001 -0.00003 3.13540 D104 -0.00332 0.00000 -0.00007 0.00010 0.00003 -0.00329 D105 0.00273 0.00000 -0.00003 0.00005 0.00002 0.00275 D106 -3.14008 0.00000 -0.00003 0.00004 0.00002 -3.14006 D107 3.14147 -0.00000 0.00001 -0.00005 -0.00004 3.14143 D108 -0.00134 -0.00000 0.00001 -0.00006 -0.00005 -0.00138 D109 0.00091 0.00000 0.00001 -0.00001 0.00000 0.00091 D110 3.14130 0.00000 0.00002 -0.00002 0.00000 3.14131 D111 -3.13946 0.00000 0.00000 0.00000 0.00001 -3.13945 D112 0.00094 0.00000 0.00002 -0.00001 0.00001 0.00095 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.005774 0.000006 NO RMS Displacement 0.001145 0.000004 NO Predicted change in Energy=-2.645937D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.576862 5.334812 7.260096 2 9 0 -1.129655 7.967656 3.819075 3 9 0 3.871903 9.622471 3.822635 4 8 0 3.099833 5.642691 4.899432 5 1 0 3.280688 5.389152 3.972289 6 7 0 5.302748 7.391856 0.962739 7 7 0 4.426771 5.992575 2.494371 8 7 0 4.970366 7.070927 3.099211 9 7 0 2.034513 7.550392 8.474015 10 7 0 -0.326182 9.373316 15.482902 11 6 0 4.648132 6.233389 1.214223 12 6 0 5.483462 7.893585 2.170210 13 6 0 4.924044 7.194714 4.547130 14 6 0 3.516420 6.948863 5.054623 15 6 0 2.404249 8.022632 4.907673 16 6 0 1.044539 7.534372 4.561184 17 6 0 0.099599 8.394403 4.138166 18 6 0 0.335906 9.826528 4.266200 19 6 0 1.624781 10.192109 4.202265 20 6 0 2.653102 9.363480 4.343683 21 6 0 3.038575 7.602114 6.285420 22 6 0 2.256179 6.938753 7.348711 23 6 0 0.952294 5.546871 8.843036 24 6 0 1.296044 6.774315 9.339560 25 6 0 0.946862 7.315742 10.666424 26 6 0 0.336157 6.517253 11.641797 27 6 0 0.005142 7.041944 12.880815 28 6 0 0.288013 8.383398 13.162845 29 6 0 0.903070 9.189387 12.199407 30 6 0 1.228817 8.655027 10.961769 31 6 0 -0.052103 8.931853 14.448479 32 1 0 4.325332 5.549017 0.443330 33 1 0 5.960059 8.830529 2.419226 34 1 0 0.815135 6.481171 4.664928 35 1 0 -0.480620 10.460973 4.605058 36 1 0 3.659521 8.396547 6.687643 37 1 0 0.370769 4.766235 9.310871 38 1 0 0.123919 5.472903 11.439094 39 1 0 -0.466541 6.421216 13.634237 40 1 0 1.120407 10.227330 12.425604 41 1 0 1.705302 9.268794 10.206593 42 1 0 5.290688 8.183330 4.813384 43 1 0 5.569900 6.431372 4.990642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.108593 0.000000 3 F 5.955449 5.268207 0.000000 4 O 2.826122 4.945827 4.194548 0.000000 5 H 3.703465 5.111095 4.277023 0.978052 0.000000 6 N 7.600682 7.061587 3.898970 4.838384 4.142094 7 N 5.591670 6.043977 3.904909 2.769026 1.965164 8 N 5.642954 6.207463 2.870600 2.963030 2.538828 9 N 2.567457 5.643982 5.413395 4.189495 5.146790 10 N 9.356582 11.775665 12.395475 11.733072 12.703436 11 C 6.840520 6.570826 4.346518 4.040658 3.192110 12 C 6.907661 6.815978 2.883865 4.265778 3.791027 13 C 4.692872 6.146119 2.743337 2.420875 2.508210 14 C 3.351292 4.914319 2.965188 1.379751 1.913039 15 C 3.666448 3.698181 2.427097 2.479521 2.928875 16 C 3.522152 2.337858 3.591601 2.813735 3.154225 17 C 4.614092 1.339775 3.979697 4.141600 4.379313 18 C 5.538853 2.408982 3.569546 5.054183 5.333707 19 C 5.739857 3.561172 2.349077 4.833117 5.085599 20 C 5.088606 4.066053 1.350571 3.788494 4.040678 21 C 2.868320 4.857018 3.292656 2.400844 3.210358 22 C 1.744119 4.998084 4.716579 2.896635 3.853714 23 C 1.714863 5.952722 7.095002 4.491450 5.400970 24 C 2.544641 6.146855 6.721867 4.924323 5.887706 25 C 3.990496 7.184922 7.791939 6.379074 7.346424 26 C 4.704978 8.089947 9.125961 7.339090 8.292420 27 C 6.080879 9.179315 10.181433 8.673955 9.634457 28 C 6.767382 9.459844 10.080629 9.148869 10.118693 29 C 6.301471 8.709452 8.897856 8.408000 9.369116 30 C 4.984711 7.553340 7.673922 7.023304 7.983042 31 C 8.201530 10.727303 11.348275 10.580056 11.550273 32 H 7.353113 6.855826 5.312093 4.622496 3.683801 33 H 7.407191 7.277924 2.637637 4.949204 4.629699 34 H 2.937560 2.589848 4.463300 2.444972 2.784099 35 H 6.128620 2.693631 4.501081 6.010170 6.345961 36 H 3.746917 5.599003 3.123502 3.330866 4.069532 37 H 2.446144 6.531477 8.121681 5.260871 6.111965 38 H 4.426527 8.115413 9.448637 7.186938 8.107120 39 H 6.781257 9.958343 11.195430 9.466887 10.414419 40 H 7.129344 9.178302 9.052494 9.032181 9.976639 41 H 4.916763 7.108468 6.750864 6.577180 7.509995 42 H 5.281379 6.500459 2.250702 3.355904 3.543300 43 H 4.721993 6.972574 3.798757 2.594526 2.713625 6 7 8 9 10 6 N 0.000000 7 N 2.251937 0.000000 8 N 2.185860 1.350619 0.000000 9 N 8.193031 6.626148 6.143097 0.000000 10 N 15.698604 14.238045 13.664195 7.617114 0.000000 11 C 1.354183 1.321276 2.087698 7.827520 15.433668 12 C 1.319991 2.198981 1.342787 7.193816 14.600319 13 C 3.609729 2.430276 1.453939 4.888386 12.324864 14 C 4.486728 2.880646 2.439774 3.774934 11.375085 15 C 4.935755 3.746433 3.280433 3.616422 11.005229 16 C 5.576869 4.253041 4.214768 4.036155 11.159951 17 C 6.177475 5.214908 5.153192 4.822430 11.394849 18 C 6.442825 5.879945 5.516649 5.076590 11.245362 19 C 5.644766 5.329554 4.706533 5.039285 11.477344 20 C 4.726384 4.234248 3.489158 4.552975 11.530760 21 C 5.788058 4.346235 3.763762 2.408478 9.952509 22 C 7.089959 5.401050 5.044059 1.299826 8.874725 23 C 9.188553 7.250945 7.173506 2.306831 7.769427 24 C 9.306243 7.567641 7.247798 1.377243 6.864916 25 C 10.636778 8.980145 8.573870 2.458598 5.390056 26 C 11.809921 10.034133 9.734384 3.739870 4.832171 27 C 13.047130 11.337116 10.969689 4.878191 3.509405 28 C 13.227748 11.690240 11.176930 5.072405 2.596119 29 C 12.200451 10.808507 10.190405 4.224336 3.510872 30 C 10.870746 9.434638 8.850333 2.838712 4.834729 31 C 14.591477 13.099633 12.549667 6.477393 1.157600 32 H 2.149694 2.100904 3.128255 8.587506 16.200326 33 H 2.150161 3.226547 2.130275 7.328652 14.507621 34 H 5.888482 4.241929 4.479423 4.139958 11.255916 35 H 7.492217 6.964487 6.593425 5.455842 10.933176 36 H 6.040209 4.894005 4.043814 2.558858 9.705487 37 H 10.045378 8.026191 8.065521 3.349612 7.733363 38 H 11.843001 9.939451 9.777290 4.093657 5.636328 39 H 13.956851 12.174763 11.873031 5.844502 3.485994 40 H 12.527137 11.291350 10.571976 4.859695 3.488414 41 H 10.095214 8.810130 8.124417 2.462339 5.654846 42 H 3.931163 3.305085 2.068438 4.939991 12.116266 43 H 4.149447 2.780407 2.084703 5.087736 12.389767 11 12 13 14 15 11 C 0.000000 12 C 2.089961 0.000000 13 C 3.479733 2.539905 0.000000 14 C 4.067105 3.616848 1.516376 0.000000 15 C 4.677389 4.122124 2.676716 1.552900 0.000000 16 C 5.087297 5.054684 3.894371 2.587759 1.485687 17 C 5.823107 5.754098 4.988163 3.821536 2.458000 18 C 6.389092 5.884451 5.296826 4.360990 2.818434 19 C 5.808658 4.929693 4.470843 3.850124 2.410767 20 C 4.855011 3.859470 3.146762 2.661038 1.475765 21 C 5.493734 4.795558 2.596655 1.473069 1.573973 22 C 6.622002 6.176077 3.877096 2.617470 2.674955 23 C 8.504664 8.400307 6.078239 4.784600 4.870796 24 C 8.806258 8.377757 6.025487 4.829205 4.735825 25 C 10.208574 9.648850 7.299204 6.183004 5.982214 26 C 11.287515 10.867382 8.475963 7.327429 7.203582 27 C 12.582547 12.060445 9.678287 8.578288 8.383821 28 C 12.899719 12.168428 9.855775 8.844420 8.529741 29 C 11.976547 11.101527 8.871544 7.930794 7.535532 30 C 10.609934 9.796597 7.545516 6.560373 6.199487 31 C 14.301030 13.508382 11.216791 10.242614 9.893803 32 H 1.080204 3.133748 4.461832 4.886505 5.453411 33 H 3.149337 1.080286 2.877011 4.056767 4.414618 34 H 5.163393 5.478303 4.172068 2.769031 2.227175 35 H 7.461523 6.934713 6.315235 5.339790 3.789400 36 H 5.967824 4.897645 2.761379 2.187011 2.209935 37 H 9.273838 9.322499 7.023037 5.724913 5.841859 38 H 11.206910 10.977095 8.573506 7.378956 7.372957 39 H 13.433239 12.999782 10.593971 9.473762 9.325175 40 H 12.413358 11.386646 9.259307 8.415496 7.939032 41 H 9.936631 8.986053 6.833127 5.933382 5.488169 42 H 4.143562 2.665986 1.087511 2.174887 2.892446 43 H 3.892325 3.178109 1.093858 2.118649 3.544058 16 17 18 19 20 16 C 0.000000 17 C 1.345922 0.000000 18 C 2.417261 1.457126 0.000000 19 C 2.743915 2.358397 1.341244 0.000000 20 C 2.445489 2.738928 2.364279 1.328183 0.000000 21 C 2.636998 3.725050 4.041000 3.611983 2.649780 22 C 3.097279 4.132475 4.639889 4.569804 3.881628 23 C 4.721539 5.565189 6.296255 6.600548 6.140311 24 C 4.844979 5.577693 5.998071 6.179092 5.788278 25 C 6.109934 6.670796 6.902187 7.107631 6.861599 26 C 7.188283 7.738483 8.083980 8.397127 8.168947 27 C 8.398755 8.847145 9.059520 9.373580 9.234925 28 C 8.676506 9.026652 9.013058 9.238527 9.183236 29 C 7.816747 8.140097 7.978935 8.092008 8.050175 30 C 6.500563 6.921316 6.855680 6.943364 6.806582 31 C 10.045605 10.325426 10.228871 10.458732 10.469543 32 H 5.626896 6.293238 6.987628 6.555980 5.706069 33 H 5.516371 6.122904 6.002868 4.881369 3.863099 34 H 1.082876 2.109485 3.402948 3.826309 3.433514 35 H 3.300459 2.196669 1.088146 2.160381 3.330619 36 H 3.478980 4.378685 4.353693 3.679852 2.728000 37 H 5.538599 6.324082 7.145382 7.557149 7.142595 38 H 7.238981 7.863797 8.393414 8.768990 8.478102 39 H 9.265137 9.715418 10.000010 10.370890 10.232472 40 H 8.313054 8.548877 8.206824 8.238867 8.271205 41 H 5.942682 6.337874 6.121649 6.075438 5.939781 42 H 4.302852 5.239072 5.248749 4.224634 2.927495 43 H 4.677600 5.874045 6.280653 5.507145 4.186111 21 22 23 24 25 21 C 0.000000 22 C 1.477424 0.000000 23 C 3.888187 2.422903 0.000000 24 C 3.612401 2.216388 1.367961 0.000000 25 C 4.863176 3.586594 2.540409 1.475005 0.000000 26 C 6.096783 4.721730 3.025612 2.507540 1.400677 27 C 7.281123 5.973440 4.408628 3.778696 2.421844 28 C 7.448153 6.305936 5.210365 4.268816 2.793938 29 C 6.484988 5.515933 4.953339 3.763739 2.421260 30 C 5.123680 4.129801 3.771754 2.484584 1.400147 31 C 8.829272 7.727052 6.624795 5.707323 4.232456 32 H 6.324631 7.341461 9.051655 9.477386 10.910867 33 H 4.999152 6.449602 8.782110 8.594886 9.769493 34 H 2.970891 3.080370 4.283493 4.708438 6.060678 35 H 4.835435 5.236768 6.645457 6.258074 6.976414 36 H 1.085578 2.128742 4.482795 3.905166 4.935318 37 H 4.930797 3.482051 1.080016 2.211186 2.944384 38 H 6.291989 4.840091 2.726022 2.734154 2.161090 39 H 8.227119 6.869417 5.072788 4.655710 3.406728 40 H 6.947877 6.154637 5.896587 4.634418 3.406196 41 H 4.464420 3.728277 4.034727 2.672390 2.145015 42 H 2.752583 4.145492 6.481564 6.199094 7.340274 43 H 3.074848 4.098619 6.078287 6.107089 7.373540 26 27 28 29 30 26 C 0.000000 27 C 1.385654 0.000000 28 C 2.407987 1.399663 0.000000 29 C 2.787942 2.425305 1.398616 0.000000 30 C 2.414406 2.789651 2.409073 1.386867 0.000000 31 C 3.722702 2.456136 1.438519 2.457031 3.724854 32 H 11.927139 13.250808 13.642570 12.773783 11.396195 33 H 11.046960 12.169836 12.157195 11.016073 9.766806 34 H 6.993384 8.274742 8.724157 8.006906 6.674353 35 H 8.107758 8.967379 8.839844 7.823405 6.825789 36 H 6.254609 7.317432 7.300376 6.213386 4.923747 37 H 2.915558 4.249357 5.284735 5.309545 4.310965 38 H 1.084805 2.134141 3.386625 3.872649 3.402140 39 H 2.150201 1.084174 2.154465 3.405487 3.873788 40 H 3.872218 3.405542 2.153251 1.084309 2.150977 41 H 3.391953 3.873096 3.395889 2.149696 1.083531 42 H 8.599443 9.712013 9.735517 8.649664 7.384032 43 H 8.463882 9.674408 9.924396 9.019548 7.709994 31 32 33 34 35 31 C 0.000000 32 H 15.058211 0.000000 33 H 13.448394 4.164711 0.000000 34 H 10.123034 5.568867 6.085466 0.000000 35 H 9.970696 8.033957 6.994181 4.185856 0.000000 36 H 8.619355 6.895155 4.868285 3.981277 5.073439 37 H 6.627686 9.740872 9.759786 4.972248 7.436369 38 H 4.588216 11.771342 11.255763 6.883583 8.482356 39 H 2.671712 14.061394 13.148477 9.060618 9.891709 40 H 2.673025 13.256434 11.202717 8.622933 7.986164 41 H 4.603868 10.771379 8.884713 6.266840 6.129987 42 H 11.042679 5.193157 2.568835 4.790611 6.207983 43 H 11.283174 4.796410 3.538412 4.766169 7.279778 36 37 38 39 40 36 H 0.000000 37 H 5.556652 0.000000 38 H 6.604882 2.256025 0.000000 39 H 8.317541 4.704418 2.463046 0.000000 40 H 6.536288 6.331436 4.956891 4.297173 0.000000 41 H 4.118592 4.780830 4.292858 4.957252 2.486946 42 H 2.493795 7.490630 8.828474 10.679803 8.917122 43 H 3.223550 6.961898 8.494699 10.542792 9.459701 41 42 43 41 H 0.000000 42 H 6.566577 0.000000 43 H 7.084647 1.782902 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251820 0.0636566 0.0617089 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.3834813193 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000297 0.000177 -0.000061 Rot= 1.000000 -0.000003 0.000015 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3150 2967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2497 1726. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262738 A.U. after 8 cycles NFock= 8 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 0.000002156 -0.000040383 0.000016995 2 9 0.000036255 0.000010273 0.000007260 3 9 0.000024891 -0.000007191 0.000005403 4 8 0.000012126 -0.000077066 -0.000103037 5 1 -0.000017431 0.000019539 0.000084766 6 7 0.000026804 0.000036460 -0.000017959 7 7 -0.000009500 -0.000038547 -0.000013811 8 7 0.000004247 0.000069566 0.000001783 9 7 0.000020598 0.000015367 -0.000019032 10 7 0.000003018 -0.000019748 0.000039902 11 6 -0.000012886 -0.000015455 0.000031446 12 6 -0.000011526 0.000001382 -0.000030746 13 6 0.000033849 -0.000030856 -0.000000957 14 6 0.000000037 0.000097586 0.000017210 15 6 -0.000000163 -0.000045183 0.000046097 16 6 0.000031674 0.000023873 0.000010666 17 6 -0.000074841 -0.000041774 -0.000040671 18 6 -0.000007989 0.000026234 0.000029319 19 6 0.000023391 -0.000017971 -0.000047402 20 6 -0.000040334 0.000023461 0.000012785 21 6 0.000001203 0.000005764 -0.000045525 22 6 -0.000007125 0.000048125 0.000016862 23 6 -0.000019310 -0.000022104 -0.000020262 24 6 -0.000004054 -0.000021652 0.000023580 25 6 -0.000001775 -0.000016042 -0.000012119 26 6 -0.000006762 -0.000029710 0.000006078 27 6 -0.000006664 -0.000017376 0.000012483 28 6 0.000000021 -0.000028184 0.000033949 29 6 0.000014259 0.000025607 -0.000014744 30 6 -0.000000020 0.000041587 0.000018123 31 6 -0.000002413 0.000035252 -0.000087640 32 1 0.000002758 0.000008551 0.000017206 33 1 -0.000007125 -0.000012732 0.000006785 34 1 0.000003601 0.000007804 0.000007688 35 1 0.000000446 -0.000016769 0.000009134 36 1 -0.000003927 -0.000013622 -0.000006650 37 1 0.000006858 0.000018723 0.000001397 38 1 0.000005378 0.000014273 0.000006842 39 1 0.000006691 -0.000001083 -0.000010572 40 1 -0.000001778 -0.000009561 -0.000004499 41 1 -0.000007188 -0.000005085 0.000013913 42 1 0.000004512 -0.000014527 0.000000567 43 1 -0.000021966 0.000013195 -0.000002614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103037 RMS 0.000028319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088702 RMS 0.000013954 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= -2.15D-07 DEPred=-2.65D-07 R= 8.11D-01 Trust test= 8.11D-01 RLast= 4.82D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00242 0.00980 0.01057 0.01088 0.01160 Eigenvalues --- 0.01446 0.01559 0.01624 0.01636 0.01769 Eigenvalues --- 0.01785 0.01815 0.01865 0.01941 0.02062 Eigenvalues --- 0.02091 0.02099 0.02126 0.02147 0.02152 Eigenvalues --- 0.02182 0.02182 0.02206 0.02210 0.02213 Eigenvalues --- 0.02341 0.02375 0.02438 0.02470 0.02509 Eigenvalues --- 0.02560 0.02592 0.02628 0.02738 0.02948 Eigenvalues --- 0.03579 0.04368 0.05026 0.05691 0.05885 Eigenvalues --- 0.07261 0.09182 0.09260 0.11173 0.12654 Eigenvalues --- 0.13544 0.15522 0.15797 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16012 0.16103 Eigenvalues --- 0.16629 0.17610 0.17901 0.20419 0.21226 Eigenvalues --- 0.21973 0.22283 0.23000 0.23104 0.23274 Eigenvalues --- 0.23891 0.24155 0.24345 0.24527 0.24634 Eigenvalues --- 0.24968 0.24999 0.25053 0.25336 0.26273 Eigenvalues --- 0.29146 0.29905 0.30351 0.31404 0.33105 Eigenvalues --- 0.33232 0.33407 0.34199 0.34360 0.34973 Eigenvalues --- 0.34975 0.35160 0.35212 0.35286 0.35371 Eigenvalues --- 0.35390 0.35439 0.35561 0.35608 0.35681 Eigenvalues --- 0.35911 0.35958 0.36684 0.39602 0.41676 Eigenvalues --- 0.42036 0.42478 0.42927 0.45709 0.45898 Eigenvalues --- 0.46543 0.47293 0.47846 0.48251 0.49307 Eigenvalues --- 0.50028 0.51699 0.52171 0.52968 0.54599 Eigenvalues --- 0.54789 0.56027 0.57541 0.58795 0.60470 Eigenvalues --- 0.63855 0.64802 1.29709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.09910717D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99662 0.63749 -0.57980 -0.19953 0.01337 RFO-DIIS coefs: 0.03609 0.08828 0.00747 Iteration 1 RMS(Cart)= 0.00072800 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29591 0.00004 -0.00006 0.00013 0.00007 3.29598 R2 3.24062 -0.00001 0.00004 -0.00005 -0.00000 3.24062 R3 2.53181 -0.00004 -0.00017 0.00007 -0.00010 2.53170 R4 2.55221 0.00002 0.00017 -0.00008 0.00009 2.55230 R5 1.84825 -0.00009 0.00048 -0.00046 0.00002 1.84827 R6 2.60735 0.00006 0.00004 0.00005 0.00009 2.60744 R7 2.55904 0.00003 -0.00009 0.00011 0.00001 2.55905 R8 2.49442 -0.00001 -0.00008 0.00002 -0.00006 2.49436 R9 2.55230 0.00002 0.00026 -0.00018 0.00008 2.55238 R10 2.49685 -0.00002 -0.00003 -0.00000 -0.00003 2.49682 R11 2.53750 0.00000 0.00006 -0.00002 0.00004 2.53754 R12 2.74755 0.00000 -0.00005 0.00005 -0.00000 2.74754 R13 2.45631 -0.00001 -0.00008 0.00006 -0.00003 2.45629 R14 2.60261 0.00003 0.00007 0.00001 0.00008 2.60269 R15 2.18755 0.00003 -0.00003 0.00004 0.00001 2.18756 R16 2.04129 -0.00002 0.00006 -0.00009 -0.00003 2.04126 R17 2.04144 -0.00001 0.00005 -0.00007 -0.00003 2.04142 R18 2.86554 0.00001 0.00009 -0.00002 0.00007 2.86561 R19 2.05510 -0.00001 0.00003 -0.00005 -0.00002 2.05508 R20 2.06709 -0.00002 0.00004 -0.00009 -0.00004 2.06705 R21 2.93456 -0.00002 -0.00008 0.00002 -0.00006 2.93450 R22 2.78370 -0.00001 -0.00008 0.00004 -0.00005 2.78365 R23 2.80754 -0.00002 -0.00007 -0.00002 -0.00009 2.80745 R24 2.78879 -0.00000 0.00001 -0.00005 -0.00004 2.78875 R25 2.97438 -0.00003 0.00007 -0.00009 -0.00002 2.97436 R26 2.54342 0.00001 0.00006 -0.00002 0.00004 2.54347 R27 2.04634 -0.00001 0.00004 -0.00005 -0.00001 2.04633 R28 2.75357 0.00002 -0.00007 0.00004 -0.00003 2.75354 R29 2.53458 0.00002 -0.00002 0.00007 0.00005 2.53464 R30 2.05630 -0.00001 0.00008 -0.00007 0.00001 2.05631 R31 2.50990 -0.00001 -0.00003 0.00004 0.00001 2.50991 R32 2.79193 0.00002 -0.00004 0.00006 0.00003 2.79195 R33 2.05145 -0.00002 0.00004 -0.00007 -0.00003 2.05142 R34 2.58507 0.00001 -0.00002 0.00002 0.00001 2.58508 R35 2.04093 -0.00002 0.00006 -0.00008 -0.00002 2.04091 R36 2.78736 0.00000 -0.00005 0.00004 -0.00001 2.78734 R37 2.64690 0.00001 -0.00003 0.00005 0.00002 2.64692 R38 2.64589 0.00003 0.00006 0.00003 0.00009 2.64598 R39 2.61851 -0.00001 -0.00008 0.00003 -0.00005 2.61845 R40 2.04998 -0.00002 0.00006 -0.00008 -0.00002 2.04996 R41 2.64498 0.00001 0.00004 0.00000 0.00004 2.64502 R42 2.04879 -0.00001 0.00005 -0.00006 -0.00001 2.04878 R43 2.64300 0.00001 0.00002 0.00000 0.00003 2.64303 R44 2.71841 -0.00004 -0.00002 -0.00007 -0.00009 2.71832 R45 2.62080 -0.00003 -0.00008 -0.00000 -0.00008 2.62072 R46 2.04905 -0.00001 0.00006 -0.00006 -0.00000 2.04904 R47 2.04758 -0.00002 0.00002 -0.00005 -0.00003 2.04754 A1 1.55203 0.00000 0.00008 -0.00003 0.00005 1.55208 A2 1.87151 0.00001 -0.00035 0.00021 -0.00014 1.87137 A3 1.79412 -0.00002 0.00044 -0.00042 0.00002 1.79413 A4 1.79357 -0.00002 0.00028 -0.00031 -0.00003 1.79354 A5 1.91040 0.00000 -0.00017 0.00016 -0.00001 1.91039 A6 2.09569 -0.00003 -0.00002 -0.00012 -0.00014 2.09555 A7 2.27706 0.00003 0.00019 -0.00004 0.00016 2.27721 A8 1.95020 -0.00001 0.00006 -0.00005 0.00001 1.95021 A9 2.00076 0.00002 -0.00040 0.00042 0.00002 2.00078 A10 2.15786 -0.00000 0.00019 -0.00016 0.00003 2.15788 A11 2.12457 -0.00002 0.00021 -0.00026 -0.00005 2.12452 A12 1.92590 0.00001 -0.00016 0.00015 -0.00000 1.92590 A13 2.21545 0.00001 0.00003 -0.00000 0.00002 2.21548 A14 2.14178 -0.00002 0.00012 -0.00015 -0.00002 2.14176 A15 1.92736 -0.00002 -0.00008 -0.00000 -0.00008 1.92728 A16 1.88648 -0.00000 0.00001 -0.00000 0.00001 1.88650 A17 1.90239 0.00002 0.00003 0.00007 0.00010 1.90249 A18 1.95887 0.00001 0.00013 -0.00001 0.00011 1.95899 A19 1.87471 -0.00001 -0.00009 -0.00003 -0.00013 1.87458 A20 1.91352 -0.00000 0.00000 -0.00002 -0.00002 1.91351 A21 1.97808 -0.00001 -0.00015 0.00003 -0.00012 1.97796 A22 2.01275 -0.00000 -0.00003 0.00000 -0.00003 2.01272 A23 1.99967 0.00000 0.00002 0.00006 0.00007 1.99975 A24 2.11888 0.00001 0.00010 -0.00009 0.00001 2.11888 A25 2.10465 0.00001 0.00012 0.00002 0.00014 2.10479 A26 2.03788 0.00001 -0.00014 0.00006 -0.00009 2.03780 A27 2.14557 -0.00002 0.00007 -0.00012 -0.00005 2.14551 A28 1.94314 -0.00000 0.00010 -0.00004 0.00006 1.94320 A29 2.07736 0.00000 -0.00013 0.00011 -0.00002 2.07734 A30 2.10518 -0.00000 0.00005 0.00002 0.00006 2.10524 A31 2.10116 0.00002 0.00001 0.00006 0.00007 2.10123 A32 2.08424 -0.00001 0.00004 -0.00008 -0.00004 2.08420 A33 2.09770 -0.00001 -0.00006 0.00002 -0.00004 2.09766 A34 2.11237 0.00001 0.00014 -0.00006 0.00008 2.11245 A35 2.07462 0.00001 -0.00002 0.00003 0.00001 2.07463 A36 2.07893 -0.00002 -0.00010 -0.00001 -0.00011 2.07883 A37 2.00374 0.00000 0.00024 -0.00012 0.00012 2.00386 A38 2.06999 -0.00001 -0.00014 0.00003 -0.00012 2.06988 A39 2.18586 0.00001 -0.00002 0.00004 0.00002 2.18587 A40 2.17593 -0.00000 -0.00017 0.00003 -0.00014 2.17579 A41 2.06445 -0.00002 -0.00006 -0.00007 -0.00013 2.06432 A42 2.13883 0.00002 -0.00003 0.00004 0.00001 2.13884 A43 2.06801 0.00000 0.00011 0.00002 0.00013 2.06815 A44 2.18218 0.00002 -0.00016 0.00022 0.00006 2.18223 A45 2.03595 -0.00001 0.00010 -0.00014 -0.00004 2.03591 A46 2.13709 -0.00000 -0.00004 -0.00005 -0.00009 2.13700 A47 1.93834 0.00000 0.00004 -0.00002 0.00002 1.93837 A48 1.94425 -0.00000 0.00006 -0.00004 0.00002 1.94427 A49 1.99358 -0.00000 -0.00006 0.00002 -0.00004 1.99353 A50 2.19273 0.00000 -0.00011 0.00008 -0.00003 2.19270 A51 2.09682 0.00000 0.00017 -0.00010 0.00007 2.09689 A52 1.93315 0.00000 -0.00009 0.00004 -0.00004 1.93311 A53 2.10200 0.00001 0.00018 -0.00006 0.00012 2.10212 A54 2.24802 -0.00001 -0.00009 0.00001 -0.00008 2.24794 A55 1.99571 0.00000 0.00001 0.00002 0.00003 1.99574 A56 2.07766 0.00000 0.00000 0.00001 0.00001 2.07767 A57 2.20979 -0.00001 -0.00001 -0.00003 -0.00004 2.20975 A58 2.11809 -0.00001 0.00004 -0.00007 -0.00003 2.11807 A59 2.08655 0.00001 -0.00003 0.00004 0.00001 2.08656 A60 2.07854 0.00000 -0.00001 0.00003 0.00002 2.07856 A61 2.10710 -0.00001 0.00001 -0.00002 -0.00001 2.10708 A62 2.09902 0.00001 -0.00006 0.00007 0.00001 2.09903 A63 2.07703 -0.00000 0.00004 -0.00004 0.00000 2.07703 A64 2.08841 -0.00001 0.00006 -0.00007 -0.00001 2.08840 A65 2.10426 -0.00000 0.00002 -0.00003 -0.00002 2.10425 A66 2.09050 0.00001 -0.00008 0.00011 0.00003 2.09053 A67 2.09715 0.00002 -0.00012 0.00014 0.00003 2.09718 A68 2.09175 0.00000 0.00005 -0.00005 -0.00001 2.09175 A69 2.09428 -0.00002 0.00007 -0.00009 -0.00002 2.09426 A70 2.08976 -0.00001 0.00010 -0.00010 -0.00001 2.08975 A71 2.08987 0.00001 -0.00010 0.00011 0.00001 2.08989 A72 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A73 2.10539 0.00000 -0.00004 0.00003 -0.00001 2.10538 A74 2.07529 0.00000 -0.00002 0.00005 0.00003 2.07532 A75 2.10250 -0.00001 0.00006 -0.00007 -0.00002 2.10248 A76 3.14159 -0.00006 -0.00026 -0.00072 -0.00098 3.14062 A77 3.14114 0.00004 0.00044 -0.00003 0.00040 3.14154 D1 0.01106 0.00001 0.00019 -0.00016 0.00002 0.01108 D2 3.14065 0.00001 0.00001 -0.00010 -0.00009 3.14056 D3 -0.01239 -0.00001 -0.00015 0.00012 -0.00003 -0.01242 D4 3.12477 -0.00000 -0.00008 0.00002 -0.00007 3.12471 D5 -0.87195 0.00000 -0.00036 0.00022 -0.00015 -0.87209 D6 1.68139 0.00000 -0.00046 0.00010 -0.00036 1.68104 D7 2.90199 -0.00000 -0.00039 0.00006 -0.00032 2.90167 D8 -0.00772 -0.00000 -0.00020 0.00028 0.00007 -0.00765 D9 3.13392 -0.00000 0.00004 -0.00006 -0.00002 3.13390 D10 0.00720 0.00000 0.00013 -0.00020 -0.00007 0.00713 D11 -3.12385 -0.00000 0.00033 -0.00039 -0.00006 -3.12391 D12 -0.00012 -0.00000 -0.00010 0.00009 -0.00000 -0.00013 D13 3.13368 0.00000 0.00007 0.00013 0.00020 3.13389 D14 0.00497 0.00000 0.00019 -0.00023 -0.00004 0.00492 D15 -3.13668 0.00000 -0.00005 0.00010 0.00005 -3.13663 D16 -0.00473 -0.00000 -0.00002 0.00007 0.00005 -0.00468 D17 3.12685 0.00000 -0.00021 0.00025 0.00004 3.12689 D18 -3.13746 -0.00000 -0.00022 0.00003 -0.00018 -3.13765 D19 -0.00588 0.00000 -0.00041 0.00021 -0.00020 -0.00608 D20 -0.86160 -0.00000 0.00009 -0.00014 -0.00005 -0.86164 D21 -3.01053 -0.00000 -0.00002 -0.00012 -0.00014 -3.01067 D22 1.19396 -0.00001 -0.00005 -0.00014 -0.00019 1.19377 D23 2.27034 0.00000 0.00031 -0.00010 0.00021 2.27056 D24 0.12142 -0.00000 0.00019 -0.00007 0.00012 0.12153 D25 -1.95729 -0.00001 0.00016 -0.00009 0.00007 -1.95722 D26 -0.00642 -0.00001 -0.00017 0.00016 -0.00001 -0.00643 D27 -3.13673 -0.00000 -0.00000 0.00010 0.00010 -3.13663 D28 -0.00355 -0.00000 0.00005 -0.00006 -0.00001 -0.00357 D29 -3.13773 0.00000 -0.00000 0.00002 0.00001 -3.13772 D30 1.18816 0.00001 0.00041 0.00000 0.00041 1.18858 D31 -1.32525 0.00001 0.00057 0.00009 0.00066 -1.32460 D32 -2.62779 0.00001 0.00039 0.00018 0.00057 -2.62721 D33 -2.98880 0.00000 0.00046 -0.00001 0.00045 -2.98836 D34 0.78096 0.00001 0.00061 0.00007 0.00069 0.78165 D35 -0.52157 0.00000 0.00044 0.00017 0.00060 -0.52096 D36 -0.88433 -0.00000 0.00047 -0.00006 0.00041 -0.88392 D37 2.88544 0.00001 0.00063 0.00002 0.00065 2.88609 D38 1.58291 0.00000 0.00045 0.00012 0.00057 1.58348 D39 -0.04531 0.00001 0.00014 -0.00006 0.00009 -0.04523 D40 -2.56384 0.00002 0.00007 0.00014 0.00021 -2.56363 D41 2.45658 -0.00000 -0.00005 -0.00014 -0.00019 2.45639 D42 -0.06194 0.00001 -0.00013 0.00006 -0.00006 -0.06201 D43 0.07333 -0.00000 0.00001 -0.00009 -0.00007 0.07326 D44 2.66070 -0.00000 0.00003 -0.00002 0.00002 2.66072 D45 -2.38617 0.00000 0.00009 -0.00026 -0.00016 -2.38634 D46 0.20120 0.00000 0.00011 -0.00019 -0.00007 0.20112 D47 -2.89340 0.00001 0.00026 0.00023 0.00050 -2.89290 D48 0.26293 0.00001 0.00051 0.00007 0.00058 0.26351 D49 -0.30545 0.00000 0.00034 0.00002 0.00035 -0.30510 D50 2.85087 -0.00000 0.00058 -0.00014 0.00044 2.85131 D51 2.26634 0.00000 0.00039 0.00015 0.00054 2.26687 D52 -0.86052 0.00000 0.00064 -0.00001 0.00062 -0.85990 D53 0.10791 -0.00001 -0.00052 -0.00017 -0.00068 0.10722 D54 3.08868 -0.00001 -0.00036 -0.00021 -0.00057 3.08811 D55 -2.44008 -0.00000 -0.00051 -0.00001 -0.00052 -2.44061 D56 0.54070 -0.00000 -0.00036 -0.00005 -0.00041 0.54029 D57 1.28164 -0.00000 -0.00051 -0.00017 -0.00068 1.28097 D58 -2.02076 -0.00000 -0.00035 -0.00021 -0.00057 -2.02133 D59 -0.18969 -0.00000 0.00008 -0.00027 -0.00019 -0.18988 D60 -2.54722 0.00000 -0.00003 -0.00012 -0.00016 -2.54738 D61 2.32837 -0.00000 0.00015 -0.00014 0.00001 2.32837 D62 -0.02916 0.00000 0.00004 0.00000 0.00004 -0.02912 D63 3.13861 0.00000 -0.00020 0.00013 -0.00006 3.13855 D64 -0.20379 -0.00000 -0.00007 -0.00011 -0.00018 -0.20397 D65 -0.01783 0.00000 -0.00044 0.00029 -0.00015 -0.01798 D66 2.92295 -0.00000 -0.00031 0.00005 -0.00027 2.92269 D67 -2.82165 0.00000 0.00005 -0.00006 -0.00000 -2.82166 D68 0.53938 0.00000 -0.00030 0.00017 -0.00013 0.53925 D69 0.51637 0.00001 -0.00009 0.00019 0.00010 0.51648 D70 -2.40578 0.00000 -0.00044 0.00042 -0.00002 -2.40580 D71 -0.28259 -0.00002 0.00002 -0.00024 -0.00022 -0.28281 D72 2.62281 -0.00002 0.00039 -0.00049 -0.00010 2.62270 D73 2.71736 0.00001 0.00036 0.00011 0.00047 2.71783 D74 -0.25617 0.00001 0.00020 0.00017 0.00037 -0.25580 D75 -0.14710 0.00000 0.00056 -0.00005 0.00051 -0.14659 D76 2.98184 -0.00000 0.00038 0.00001 0.00039 2.98223 D77 1.16886 0.00001 0.00042 0.00005 0.00048 1.16934 D78 -1.98539 0.00000 0.00024 0.00012 0.00036 -1.98503 D79 -2.75909 0.00001 0.00053 -0.00009 0.00044 -2.75865 D80 0.36985 0.00000 0.00034 -0.00002 0.00032 0.37017 D81 0.01182 0.00001 0.00009 -0.00006 0.00003 0.01185 D82 -3.13785 0.00001 0.00015 -0.00015 0.00000 -3.13784 D83 -3.12487 0.00000 0.00002 0.00006 0.00007 -3.12480 D84 0.00864 -0.00000 0.00007 -0.00003 0.00004 0.00869 D85 -3.00926 0.00000 0.00038 0.00004 0.00043 -3.00883 D86 0.13303 0.00000 0.00041 0.00001 0.00042 0.13345 D87 0.14075 0.00001 0.00032 0.00013 0.00046 0.14121 D88 -3.00015 0.00001 0.00036 0.00010 0.00045 -2.99970 D89 -3.13358 0.00000 0.00002 0.00001 0.00003 -3.13355 D90 0.01820 0.00000 0.00003 0.00001 0.00003 0.01824 D91 0.00732 0.00000 -0.00001 0.00005 0.00004 0.00736 D92 -3.12408 0.00000 -0.00000 0.00004 0.00004 -3.12404 D93 3.13503 -0.00000 -0.00003 0.00000 -0.00003 3.13500 D94 -0.00539 -0.00000 -0.00003 0.00000 -0.00003 -0.00542 D95 -0.00589 -0.00000 0.00001 -0.00004 -0.00003 -0.00592 D96 3.13688 -0.00000 -0.00000 -0.00003 -0.00003 3.13685 D97 -0.00374 0.00000 0.00002 -0.00003 -0.00001 -0.00375 D98 -3.14044 -0.00000 0.00001 -0.00002 -0.00001 -3.14046 D99 3.12779 0.00000 0.00002 -0.00003 -0.00001 3.12777 D100 -0.00892 -0.00000 0.00000 -0.00002 -0.00001 -0.00893 D101 -0.00134 -0.00000 -0.00003 0.00001 -0.00003 -0.00137 D102 -3.14003 -0.00000 -0.00003 0.00002 -0.00001 -3.14003 D103 3.13540 -0.00000 -0.00002 -0.00001 -0.00003 3.13537 D104 -0.00329 -0.00000 -0.00001 0.00001 -0.00001 -0.00329 D105 0.00275 0.00000 0.00003 0.00000 0.00003 0.00278 D106 -3.14006 0.00000 -0.00000 0.00002 0.00002 -3.14005 D107 3.14143 0.00000 0.00002 -0.00001 0.00001 3.14144 D108 -0.00138 0.00000 -0.00001 0.00001 -0.00000 -0.00138 D109 0.00091 -0.00000 -0.00002 0.00001 -0.00001 0.00091 D110 3.14131 -0.00000 -0.00001 0.00001 -0.00000 3.14131 D111 -3.13945 0.00000 0.00002 -0.00001 0.00001 -3.13944 D112 0.00095 0.00000 0.00002 -0.00001 0.00001 0.00096 Item Value Threshold Converged? Maximum Force 0.000089 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.003630 0.000006 NO RMS Displacement 0.000728 0.000004 NO Predicted change in Energy=-1.744190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.577411 5.334564 7.260539 2 9 0 -1.129117 7.967621 3.819042 3 9 0 3.872809 9.622083 3.823406 4 8 0 3.099883 5.642458 4.899432 5 1 0 3.280423 5.389230 3.972130 6 7 0 5.301788 7.392581 0.962480 7 7 0 4.425705 5.993156 2.493936 8 7 0 4.969973 7.071123 3.098950 9 7 0 2.034709 7.550365 8.474158 10 7 0 -0.327202 9.372669 15.482943 11 6 0 4.646790 6.234289 1.213817 12 6 0 5.483150 7.893840 2.170014 13 6 0 4.924275 7.194190 4.546949 14 6 0 3.516687 6.948591 5.054775 15 6 0 2.404668 8.022493 4.907981 16 6 0 1.044952 7.534328 4.561592 17 6 0 0.100112 8.394280 4.138118 18 6 0 0.336592 9.826392 4.265813 19 6 0 1.625503 10.191956 4.201921 20 6 0 2.653689 9.363246 4.343901 21 6 0 3.039071 7.601832 6.285637 22 6 0 2.256554 6.938630 7.348958 23 6 0 0.952638 5.546733 8.843381 24 6 0 1.296233 6.774284 9.339757 25 6 0 0.946848 7.315824 10.666516 26 6 0 0.336603 6.517201 11.642084 27 6 0 0.005352 7.041979 12.880970 28 6 0 0.287525 8.383667 13.162687 29 6 0 0.902159 9.189790 12.199070 30 6 0 1.228141 8.655361 10.961573 31 6 0 -0.052838 8.932216 14.448162 32 1 0 4.323411 5.550309 0.442844 33 1 0 5.960255 8.830470 2.419176 34 1 0 0.815380 6.481220 4.665844 35 1 0 -0.479995 10.460946 4.604338 36 1 0 3.660208 8.396116 6.687818 37 1 0 0.371102 4.766184 9.311323 38 1 0 0.124927 5.472702 11.439621 39 1 0 -0.465978 6.421156 13.634529 40 1 0 1.118963 10.227891 12.425043 41 1 0 1.704289 9.269219 10.206285 42 1 0 5.291487 8.182481 4.813575 43 1 0 5.569865 6.430336 4.989911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.109029 0.000000 3 F 5.955296 5.268446 0.000000 4 O 2.826224 4.945509 4.194361 0.000000 5 H 3.703629 5.110340 4.276690 0.978063 0.000000 6 N 7.600787 7.060252 3.898405 4.838482 4.142140 7 N 5.591693 6.042389 3.904138 2.768972 1.965059 8 N 5.643043 6.206541 2.869843 2.963117 2.538856 9 N 2.567443 5.643935 5.412959 4.189675 5.146898 10 N 9.356376 11.775560 12.395447 11.733290 12.703604 11 C 6.840573 6.569075 4.345820 4.040661 3.192080 12 C 6.907831 6.815190 2.883353 4.265959 3.791135 13 C 4.692896 6.145860 2.742947 2.420852 2.508095 14 C 3.351309 4.914159 2.964903 1.379798 1.912994 15 C 3.666584 3.698167 2.427020 2.479509 2.928623 16 C 3.522327 2.337884 3.591714 2.813547 3.153766 17 C 4.614519 1.339721 3.979923 4.141346 4.378613 18 C 5.539362 2.408929 3.569635 5.053965 5.332991 19 C 5.740358 3.561207 2.349130 4.833038 5.085050 20 C 5.088754 4.066063 1.350617 3.788399 4.040273 21 C 2.868342 4.857127 3.292281 2.400919 3.210322 22 C 1.744155 4.998189 4.716219 2.896799 3.853818 23 C 1.714860 5.953014 7.094788 4.491610 5.401155 24 C 2.544603 6.146923 6.721521 4.924497 5.887852 25 C 3.990448 7.184870 7.791549 6.379261 7.346573 26 C 4.704909 8.090243 9.125610 7.339227 8.292562 27 C 6.080780 9.179453 10.181043 8.674084 9.634578 28 C 6.767287 9.459580 10.080183 9.149041 10.118814 29 C 6.301414 8.708883 8.897381 8.408227 9.369254 30 C 4.984710 7.552841 7.673477 7.023572 7.983219 31 C 8.201386 10.726929 11.347778 10.580189 11.550351 32 H 7.353096 6.853625 5.311363 4.622411 3.683698 33 H 7.407393 7.277591 2.637412 4.949427 4.629827 34 H 2.937337 2.589890 4.463473 2.444798 2.783903 35 H 6.129283 2.693459 4.501161 6.010028 6.345292 36 H 3.746885 5.599207 3.122988 3.330904 4.069466 37 H 2.446212 6.531845 8.121511 5.261073 6.112227 38 H 4.426457 8.116062 9.448318 7.187020 8.107252 39 H 6.781141 9.958669 11.195050 9.466977 10.414525 40 H 7.129301 9.177469 9.052007 9.032445 9.976787 41 H 4.916811 7.107687 6.750418 6.577520 7.510206 42 H 5.281346 6.500724 2.250675 3.355923 3.543255 43 H 4.721880 6.972126 3.798418 2.594177 2.713176 6 7 8 9 10 6 N 0.000000 7 N 2.251947 0.000000 8 N 2.185850 1.350660 0.000000 9 N 8.192924 6.626071 6.143152 0.000000 10 N 15.698730 14.238172 13.664570 7.617249 0.000000 11 C 1.354191 1.321260 2.087694 7.827361 15.433664 12 C 1.319959 2.199026 1.342809 7.193883 14.600727 13 C 3.609749 2.430209 1.453938 4.888704 12.325573 14 C 4.486713 2.880463 2.439735 3.774993 11.375339 15 C 4.935289 3.745719 3.280014 3.616268 11.005268 16 C 5.576231 4.252047 4.214223 4.035846 11.159670 17 C 6.176206 5.213395 5.152297 4.822459 11.394951 18 C 6.441167 5.878273 5.515551 5.076817 11.245910 19 C 5.643187 5.328064 4.705489 5.039590 11.478055 20 C 4.725459 4.233192 3.488395 4.552877 11.531004 21 C 5.787890 4.345985 3.763643 2.408530 9.952794 22 C 7.089896 5.400961 5.044083 1.299812 8.874799 23 C 9.188627 7.250996 7.173649 2.306890 7.769142 24 C 9.306210 7.567630 7.247908 1.377284 6.864829 25 C 10.636715 8.980142 8.574000 2.458635 5.389971 26 C 11.809881 10.034141 9.734479 3.739886 4.831825 27 C 13.047052 11.337109 10.969788 4.878190 3.508985 28 C 13.227627 11.690223 11.177070 5.072410 2.596075 29 C 12.200314 10.808491 10.190587 4.224376 3.511210 30 C 10.870652 9.434651 8.850535 2.838803 4.834916 31 C 14.591302 13.099578 12.549777 6.477352 1.157604 32 H 2.149700 2.100846 3.128229 8.587222 16.200099 33 H 2.150133 3.226575 2.130271 7.328805 14.508208 34 H 5.888407 4.241443 4.479262 4.139214 11.255026 35 H 7.490462 6.962818 6.592363 5.456256 10.933972 36 H 6.039981 4.893756 4.043646 2.559013 9.706045 37 H 10.045537 8.026334 8.065727 3.349642 7.732802 38 H 11.842986 9.939459 9.777332 4.093644 5.635834 39 H 13.956777 12.174751 11.873098 5.844482 3.485301 40 H 12.526985 11.291342 10.572203 4.859756 3.489062 41 H 10.095133 8.810166 8.124687 2.462499 5.655155 42 H 3.931283 3.305064 2.068436 4.940246 12.116997 43 H 4.149456 2.780310 2.084758 5.088395 12.390982 11 12 13 14 15 11 C 0.000000 12 C 2.089957 0.000000 13 C 3.479680 2.540014 0.000000 14 C 4.066979 3.616949 1.516413 0.000000 15 C 4.676712 4.121901 2.676723 1.552868 0.000000 16 C 5.086348 5.054354 3.894233 2.587623 1.485637 17 C 5.821459 5.753344 4.987976 3.821422 2.458027 18 C 6.387151 5.883383 5.296637 4.360872 2.818399 19 C 5.806899 4.928633 4.470743 3.850111 2.410849 20 C 4.853890 3.858858 3.146679 2.660952 1.475742 21 C 5.493477 4.795534 2.596768 1.473045 1.573962 22 C 6.621879 6.176149 3.877280 2.617501 2.674895 23 C 8.504689 8.400493 6.078433 4.784672 4.870847 24 C 8.806176 8.377882 6.025780 4.829273 4.735746 25 C 10.208467 9.648973 7.299577 6.183087 5.982085 26 C 11.287449 10.867483 8.476201 7.327460 7.203536 27 C 12.582439 12.060536 9.678579 8.578317 8.383715 28 C 12.899554 12.168537 9.856229 8.844499 8.529531 29 C 11.976353 11.101664 8.872136 7.930932 7.535257 30 C 10.609784 9.796761 7.546114 6.560547 6.199251 31 C 14.300811 13.508453 11.217237 10.242655 9.893532 32 H 1.080186 3.133728 4.461732 4.886297 5.452588 33 H 3.149324 1.080272 2.877166 4.056954 4.414655 34 H 5.163058 5.478388 4.171987 2.768892 2.227103 35 H 7.459504 6.933618 6.315150 5.339757 3.789398 36 H 5.967540 4.897546 2.761488 2.186951 2.209931 37 H 9.273966 9.322745 7.023237 5.725017 5.841948 38 H 11.206888 10.977162 8.573575 7.378926 7.372989 39 H 13.433146 12.999847 10.594174 9.473753 9.325102 40 H 12.413139 11.386814 9.260028 8.415684 7.938705 41 H 9.936478 8.986274 6.833897 5.933647 5.487885 42 H 4.143591 2.666171 1.087499 2.174988 2.892789 43 H 3.892222 3.178236 1.093835 2.118569 3.544030 16 17 18 19 20 16 C 0.000000 17 C 1.345946 0.000000 18 C 2.417192 1.457112 0.000000 19 C 2.743974 2.358501 1.341272 0.000000 20 C 2.445478 2.738977 2.364221 1.328189 0.000000 21 C 2.636930 3.725224 4.041256 3.612311 2.649799 22 C 3.097135 4.132633 4.640173 4.570142 3.881603 23 C 4.721522 5.565503 6.296754 6.601060 6.140412 24 C 4.844757 5.577826 5.998432 6.179504 5.788263 25 C 6.109621 6.670833 6.902489 7.108002 6.861537 26 C 7.188162 7.738789 8.084560 8.397684 8.168985 27 C 8.398525 8.847325 9.060000 9.374067 9.234907 28 C 8.676053 9.026521 9.013225 9.238799 9.183097 29 C 7.816139 8.139722 7.978828 8.092092 8.049945 30 C 6.500003 6.920994 6.855609 6.943480 6.806384 31 C 10.045073 10.325201 10.228951 10.458930 10.469343 32 H 5.625718 6.291222 6.985321 6.553950 5.704797 33 H 5.516352 6.122606 6.002293 4.880769 3.862874 34 H 1.082870 2.109479 3.402857 3.826367 3.433525 35 H 3.300362 2.196587 1.088151 2.160420 3.330578 36 H 3.478948 4.378957 4.354104 3.680320 2.728070 37 H 5.538650 6.324442 7.145913 7.557679 7.142721 38 H 7.239063 7.864362 8.394221 8.769686 8.478219 39 H 9.265001 9.715735 10.000629 10.371466 10.232496 40 H 8.312318 8.548293 8.206481 8.238787 8.270903 41 H 5.941981 6.337315 6.121294 6.075363 5.939507 42 H 4.303098 5.239416 5.249140 4.225110 2.927930 43 H 4.677295 5.873741 6.280499 5.507150 4.186092 21 22 23 24 25 21 C 0.000000 22 C 1.477438 0.000000 23 C 3.888276 2.422988 0.000000 24 C 3.612475 2.216418 1.367964 0.000000 25 C 4.863260 3.586613 2.540381 1.474999 0.000000 26 C 6.096826 4.721731 3.025565 2.507526 1.400689 27 C 7.281161 5.973420 4.408541 3.778653 2.421820 28 C 7.448227 6.305921 5.210275 4.268769 2.793898 29 C 6.485114 5.515949 4.953288 3.763726 2.421254 30 C 5.123844 4.129866 3.771764 2.484628 1.400195 31 C 8.829305 7.726990 6.624654 5.707229 4.232368 32 H 6.324279 7.341235 9.051582 9.477182 10.910622 33 H 4.999239 6.449745 8.782344 8.595083 9.769699 34 H 2.970573 3.079822 4.282980 4.707714 6.059860 35 H 4.835817 5.237208 6.646157 6.258647 6.976938 36 H 1.085563 2.128759 4.482897 3.905317 4.935523 37 H 4.930897 3.482144 1.080006 2.211140 2.944265 38 H 6.291978 4.840073 2.725995 2.734136 2.161098 39 H 8.227125 6.869378 5.072690 4.655658 3.406701 40 H 6.948044 6.154673 5.896542 4.634417 3.406197 41 H 4.464673 3.728400 4.034773 2.672468 2.145060 42 H 2.752725 4.145618 6.481675 6.199306 7.340565 43 H 3.075098 4.098963 6.078550 6.107651 7.374294 26 27 28 29 30 26 C 0.000000 27 C 1.385626 0.000000 28 C 2.407973 1.399683 0.000000 29 C 2.787977 2.425354 1.398630 0.000000 30 C 2.414469 2.789677 2.409040 1.386823 0.000000 31 C 3.722638 2.456109 1.438471 2.456985 3.724762 32 H 11.926964 13.250573 13.642239 12.773396 11.395863 33 H 11.047113 12.169992 12.157406 11.016341 9.767094 34 H 6.992742 8.273989 8.723203 8.005834 6.673340 35 H 8.108626 8.968140 8.840221 7.823435 6.825856 36 H 6.254711 7.317567 7.300620 6.213747 4.924138 37 H 2.915424 4.249164 5.284522 5.309369 4.310863 38 H 1.084794 2.134108 3.386607 3.872673 3.402195 39 H 2.150162 1.084170 2.154496 3.405536 3.873810 40 H 3.872251 3.405589 2.153270 1.084307 2.150934 41 H 3.392003 3.873103 3.395840 2.149631 1.083513 42 H 8.599567 9.712200 9.735901 8.650226 7.384597 43 H 8.464395 9.675057 9.925365 9.020756 7.711164 31 32 33 34 35 31 C 0.000000 32 H 15.057814 0.000000 33 H 13.448574 4.164686 0.000000 34 H 10.122002 5.568357 6.085740 0.000000 35 H 9.970975 8.031507 6.993583 4.185690 0.000000 36 H 8.619573 6.894792 4.868284 3.980986 5.074022 37 H 6.627417 9.740920 9.760059 4.971842 7.437096 38 H 4.588153 11.771252 11.255847 6.883160 8.483490 39 H 2.671723 14.061193 13.148589 9.059956 9.892646 40 H 2.672995 13.255993 11.203047 8.621768 7.985888 41 H 4.603757 10.771020 8.885090 6.265747 6.129691 42 H 11.043059 5.193149 2.569103 4.790787 6.208477 43 H 11.284179 4.796240 3.538605 4.765788 7.279786 36 37 38 39 40 36 H 0.000000 37 H 5.556744 0.000000 38 H 6.604861 2.255975 0.000000 39 H 8.317611 4.704226 2.462997 0.000000 40 H 6.536748 6.331256 4.956913 4.297223 0.000000 41 H 4.119167 4.780761 4.292907 4.957255 2.486874 42 H 2.493892 7.490728 8.828404 10.679882 8.917853 43 H 3.223968 6.962122 8.494891 10.543287 9.461138 41 42 43 41 H 0.000000 42 H 6.567367 0.000000 43 H 7.086078 1.782863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252534 0.0636564 0.0617089 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4217285976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000466 -0.000038 -0.000026 Rot= 1.000000 -0.000001 0.000007 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 329. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1977 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3295 1791. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262752 A.U. after 7 cycles NFock= 7 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 0.000002637 -0.000045619 0.000001407 2 9 0.000004532 -0.000008514 0.000001992 3 9 -0.000007263 0.000004888 0.000014608 4 8 0.000025495 -0.000047859 -0.000099050 5 1 -0.000023381 0.000013462 0.000090485 6 7 0.000029890 0.000020277 -0.000042926 7 7 0.000016746 -0.000004190 -0.000006301 8 7 0.000006793 0.000025141 -0.000002763 9 7 0.000007543 0.000009897 0.000006349 10 7 0.000005519 0.000014971 0.000016542 11 6 -0.000025772 -0.000010601 0.000026299 12 6 -0.000023329 -0.000011685 0.000012230 13 6 0.000009531 -0.000011596 0.000002524 14 6 0.000014048 0.000056682 -0.000000533 15 6 -0.000015381 -0.000025629 0.000051523 16 6 -0.000002212 0.000020824 0.000001545 17 6 -0.000011171 -0.000020052 -0.000021455 18 6 -0.000011198 0.000023579 0.000016560 19 6 0.000016939 -0.000020741 -0.000037550 20 6 -0.000010036 0.000031016 -0.000002399 21 6 -0.000008749 -0.000001493 -0.000032179 22 6 -0.000010212 0.000016139 0.000021454 23 6 0.000000051 0.000007474 -0.000024449 24 6 0.000006063 -0.000004650 0.000008762 25 6 0.000004192 0.000011338 -0.000005011 26 6 0.000006413 -0.000016612 -0.000021710 27 6 -0.000010907 0.000010315 0.000037206 28 6 0.000011192 -0.000003545 -0.000007367 29 6 -0.000000462 0.000020246 0.000012308 30 6 -0.000002482 -0.000013520 -0.000010802 31 6 -0.000016943 -0.000029530 -0.000016803 32 1 0.000002113 0.000003031 0.000003390 33 1 -0.000004135 -0.000002922 0.000007615 34 1 0.000002881 0.000002068 0.000001623 35 1 0.000005609 -0.000010607 0.000010064 36 1 -0.000000343 -0.000002423 -0.000003635 37 1 0.000004528 0.000008957 -0.000003305 38 1 0.000005602 0.000006960 0.000004461 39 1 0.000005380 0.000001686 -0.000005415 40 1 -0.000002679 -0.000009018 -0.000002308 41 1 -0.000001415 -0.000002396 0.000000633 42 1 0.000000140 -0.000008007 0.000004888 43 1 -0.000005768 0.000002258 -0.000008508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099050 RMS 0.000020244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093661 RMS 0.000010129 Search for a local minimum. Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.41D-07 DEPred=-1.74D-07 R= 8.11D-01 Trust test= 8.11D-01 RLast= 3.35D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00925 0.01035 0.01087 0.01156 Eigenvalues --- 0.01446 0.01547 0.01607 0.01664 0.01751 Eigenvalues --- 0.01786 0.01855 0.01867 0.01941 0.02080 Eigenvalues --- 0.02091 0.02101 0.02147 0.02152 0.02182 Eigenvalues --- 0.02182 0.02206 0.02207 0.02213 0.02264 Eigenvalues --- 0.02340 0.02385 0.02438 0.02506 0.02511 Eigenvalues --- 0.02554 0.02567 0.02630 0.02931 0.03061 Eigenvalues --- 0.03580 0.04759 0.05713 0.05867 0.06587 Eigenvalues --- 0.07283 0.09187 0.09272 0.11198 0.12772 Eigenvalues --- 0.13461 0.15536 0.15787 0.15987 0.15995 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16043 Eigenvalues --- 0.16718 0.17696 0.17802 0.20403 0.21139 Eigenvalues --- 0.21902 0.22152 0.22968 0.23068 0.23271 Eigenvalues --- 0.23917 0.24149 0.24346 0.24586 0.24616 Eigenvalues --- 0.24982 0.24999 0.25178 0.25485 0.26883 Eigenvalues --- 0.29570 0.29822 0.30274 0.31468 0.33220 Eigenvalues --- 0.33381 0.33551 0.34235 0.34387 0.34970 Eigenvalues --- 0.34996 0.35151 0.35207 0.35286 0.35358 Eigenvalues --- 0.35425 0.35442 0.35564 0.35623 0.35720 Eigenvalues --- 0.35913 0.35981 0.36486 0.39724 0.41464 Eigenvalues --- 0.41944 0.42488 0.44536 0.45709 0.46110 Eigenvalues --- 0.46504 0.47361 0.47816 0.48733 0.49208 Eigenvalues --- 0.49969 0.51681 0.51974 0.54186 0.54590 Eigenvalues --- 0.55150 0.56743 0.57588 0.60263 0.60775 Eigenvalues --- 0.63976 0.64926 1.29561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.45403694D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03836 0.20001 0.13848 -0.44960 -0.09413 RFO-DIIS coefs: 0.07594 0.03701 0.04850 0.00543 Iteration 1 RMS(Cart)= 0.00035568 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00003 0.00000 0.00007 0.00007 3.29605 R2 3.24062 -0.00001 0.00001 -0.00003 -0.00001 3.24060 R3 2.53170 -0.00000 -0.00014 0.00008 -0.00006 2.53164 R4 2.55230 -0.00001 0.00012 -0.00008 0.00004 2.55233 R5 1.84827 -0.00009 0.00020 -0.00027 -0.00007 1.84820 R6 2.60744 0.00004 0.00008 0.00000 0.00008 2.60752 R7 2.55905 0.00003 -0.00003 0.00006 0.00003 2.55908 R8 2.49436 0.00002 -0.00006 0.00004 -0.00002 2.49435 R9 2.55238 -0.00001 0.00019 -0.00014 0.00005 2.55242 R10 2.49682 -0.00001 -0.00004 0.00001 -0.00003 2.49679 R11 2.53754 -0.00001 0.00004 -0.00004 0.00001 2.53755 R12 2.74754 0.00000 0.00001 -0.00001 0.00000 2.74755 R13 2.45629 0.00000 -0.00005 0.00004 -0.00002 2.45627 R14 2.60269 -0.00001 0.00011 -0.00007 0.00004 2.60273 R15 2.18756 0.00002 -0.00001 0.00002 0.00001 2.18757 R16 2.04126 -0.00000 0.00000 -0.00002 -0.00002 2.04123 R17 2.04142 -0.00000 -0.00000 -0.00002 -0.00002 2.04140 R18 2.86561 0.00000 0.00010 -0.00006 0.00004 2.86565 R19 2.05508 -0.00001 0.00001 -0.00002 -0.00002 2.05506 R20 2.06705 -0.00001 -0.00002 -0.00001 -0.00003 2.06701 R21 2.93450 0.00001 -0.00018 0.00014 -0.00004 2.93446 R22 2.78365 -0.00000 -0.00005 0.00003 -0.00002 2.78363 R23 2.80745 -0.00001 -0.00005 0.00001 -0.00004 2.80741 R24 2.78875 0.00002 0.00001 0.00002 0.00002 2.78877 R25 2.97436 -0.00002 -0.00006 -0.00002 -0.00008 2.97428 R26 2.54347 -0.00001 0.00005 -0.00004 0.00002 2.54349 R27 2.04633 -0.00000 0.00001 -0.00002 -0.00001 2.04632 R28 2.75354 0.00001 0.00001 0.00001 0.00002 2.75356 R29 2.53464 0.00001 -0.00002 0.00004 0.00001 2.53465 R30 2.05631 -0.00001 0.00003 -0.00004 -0.00001 2.05630 R31 2.50991 -0.00002 -0.00005 0.00003 -0.00002 2.50989 R32 2.79195 0.00001 -0.00001 0.00003 0.00002 2.79197 R33 2.05142 -0.00000 -0.00001 -0.00001 -0.00002 2.05140 R34 2.58508 0.00000 -0.00001 0.00001 0.00000 2.58508 R35 2.04091 -0.00001 0.00001 -0.00003 -0.00002 2.04089 R36 2.78734 0.00000 -0.00003 0.00002 -0.00001 2.78734 R37 2.64692 0.00000 0.00001 0.00001 0.00002 2.64693 R38 2.64598 -0.00001 0.00010 -0.00006 0.00005 2.64603 R39 2.61845 0.00002 -0.00009 0.00008 -0.00001 2.61844 R40 2.04996 -0.00001 0.00001 -0.00003 -0.00002 2.04994 R41 2.64502 -0.00001 0.00005 -0.00004 0.00001 2.64503 R42 2.04878 -0.00001 0.00002 -0.00003 -0.00001 2.04877 R43 2.64303 0.00000 0.00003 -0.00001 0.00002 2.64304 R44 2.71832 -0.00000 -0.00008 0.00003 -0.00005 2.71826 R45 2.62072 0.00001 -0.00011 0.00007 -0.00004 2.62068 R46 2.04904 -0.00001 0.00002 -0.00004 -0.00001 2.04903 R47 2.04754 -0.00000 -0.00002 0.00000 -0.00002 2.04752 A1 1.55208 -0.00002 0.00011 -0.00011 0.00000 1.55208 A2 1.87137 0.00003 -0.00030 0.00028 -0.00002 1.87134 A3 1.79413 -0.00003 0.00026 -0.00027 -0.00001 1.79413 A4 1.79354 0.00000 0.00016 -0.00016 0.00000 1.79354 A5 1.91039 -0.00000 -0.00010 0.00008 -0.00002 1.91038 A6 2.09555 -0.00001 -0.00008 -0.00001 -0.00009 2.09545 A7 2.27721 0.00001 0.00018 -0.00007 0.00011 2.27733 A8 1.95021 -0.00001 0.00004 -0.00005 -0.00001 1.95019 A9 2.00078 0.00001 -0.00023 0.00024 0.00001 2.00079 A10 2.15788 -0.00000 0.00014 -0.00012 0.00002 2.15790 A11 2.12452 -0.00001 0.00009 -0.00012 -0.00003 2.12450 A12 1.92590 0.00002 -0.00009 0.00011 0.00002 1.92591 A13 2.21548 0.00000 0.00005 -0.00002 0.00003 2.21551 A14 2.14176 -0.00002 0.00005 -0.00009 -0.00005 2.14171 A15 1.92728 0.00000 0.00000 -0.00002 -0.00002 1.92726 A16 1.88650 0.00000 -0.00001 0.00005 0.00004 1.88653 A17 1.90249 -0.00000 0.00009 -0.00007 0.00002 1.90251 A18 1.95899 -0.00000 0.00011 -0.00004 0.00006 1.95905 A19 1.87458 0.00000 -0.00015 0.00007 -0.00009 1.87450 A20 1.91351 0.00000 -0.00003 0.00002 -0.00001 1.91349 A21 1.97796 -0.00001 -0.00007 -0.00002 -0.00009 1.97788 A22 2.01272 0.00000 -0.00001 -0.00000 -0.00001 2.01271 A23 1.99975 0.00000 -0.00007 0.00007 -0.00000 1.99974 A24 2.11888 0.00002 0.00002 0.00005 0.00007 2.11895 A25 2.10479 0.00001 0.00015 -0.00006 0.00008 2.10487 A26 2.03780 0.00000 -0.00006 -0.00000 -0.00006 2.03773 A27 2.14551 0.00000 -0.00004 0.00002 -0.00002 2.14549 A28 1.94320 -0.00001 0.00006 -0.00004 0.00001 1.94321 A29 2.07734 0.00001 -0.00006 0.00010 0.00003 2.07737 A30 2.10524 0.00000 0.00005 -0.00003 0.00003 2.10527 A31 2.10123 0.00001 0.00007 0.00001 0.00008 2.10130 A32 2.08420 -0.00001 -0.00003 -0.00002 -0.00005 2.08415 A33 2.09766 -0.00000 -0.00004 0.00001 -0.00003 2.09763 A34 2.11245 -0.00000 0.00014 -0.00010 0.00004 2.11249 A35 2.07463 0.00001 0.00000 0.00003 0.00003 2.07466 A36 2.07883 -0.00001 -0.00012 0.00003 -0.00009 2.07874 A37 2.00386 -0.00000 0.00007 -0.00006 0.00001 2.00388 A38 2.06988 0.00000 -0.00009 0.00004 -0.00005 2.06983 A39 2.18587 0.00000 0.00006 -0.00003 0.00003 2.18590 A40 2.17579 0.00000 0.00001 -0.00001 -0.00001 2.17579 A41 2.06432 0.00000 -0.00010 0.00004 -0.00006 2.06426 A42 2.13884 -0.00000 0.00010 -0.00007 0.00003 2.13887 A43 2.06815 0.00000 0.00001 0.00003 0.00004 2.06819 A44 2.18223 0.00000 -0.00013 0.00016 0.00003 2.18226 A45 2.03591 -0.00000 0.00003 -0.00006 -0.00003 2.03588 A46 2.13700 -0.00001 -0.00002 0.00000 -0.00002 2.13699 A47 1.93837 0.00000 0.00009 -0.00007 0.00002 1.93838 A48 1.94427 -0.00000 0.00006 -0.00006 0.00000 1.94427 A49 1.99353 0.00002 -0.00009 0.00008 -0.00000 1.99353 A50 2.19270 -0.00000 -0.00012 0.00008 -0.00003 2.19267 A51 2.09689 -0.00001 0.00020 -0.00016 0.00003 2.09692 A52 1.93311 0.00002 -0.00011 0.00011 -0.00000 1.93311 A53 2.10212 -0.00001 0.00018 -0.00011 0.00006 2.10219 A54 2.24794 -0.00001 -0.00007 0.00001 -0.00006 2.24788 A55 1.99574 -0.00000 0.00004 -0.00003 0.00001 1.99576 A56 2.07767 -0.00000 0.00001 -0.00001 0.00000 2.07767 A57 2.20975 0.00001 -0.00005 0.00004 -0.00001 2.20973 A58 2.11807 0.00000 -0.00002 0.00000 -0.00001 2.11805 A59 2.08656 0.00000 0.00000 0.00001 0.00001 2.08657 A60 2.07856 -0.00000 0.00002 -0.00001 0.00001 2.07856 A61 2.10708 0.00000 -0.00001 0.00000 -0.00000 2.10708 A62 2.09903 0.00000 -0.00000 0.00001 0.00001 2.09904 A63 2.07703 -0.00000 0.00001 -0.00002 -0.00001 2.07702 A64 2.08840 -0.00000 0.00001 -0.00003 -0.00001 2.08839 A65 2.10425 0.00000 -0.00001 0.00000 -0.00001 2.10424 A66 2.09053 0.00000 0.00000 0.00002 0.00002 2.09055 A67 2.09718 0.00001 -0.00001 0.00004 0.00003 2.09720 A68 2.09175 -0.00001 -0.00000 -0.00002 -0.00002 2.09173 A69 2.09426 0.00000 0.00001 -0.00002 -0.00001 2.09425 A70 2.08975 -0.00000 0.00003 -0.00004 -0.00001 2.08974 A71 2.08989 0.00000 -0.00002 0.00003 0.00001 2.08990 A72 2.10355 0.00000 -0.00001 0.00001 -0.00000 2.10355 A73 2.10538 0.00000 -0.00003 0.00003 -0.00000 2.10538 A74 2.07532 -0.00000 0.00003 -0.00002 0.00001 2.07534 A75 2.10248 -0.00000 0.00000 -0.00001 -0.00001 2.10247 A76 3.14062 0.00003 0.00009 0.00025 0.00034 3.14096 A77 3.14154 0.00001 0.00005 0.00038 0.00043 3.14197 D1 0.01108 0.00001 0.00023 -0.00001 0.00022 0.01131 D2 3.14056 0.00001 -0.00003 0.00014 0.00011 3.14067 D3 -0.01242 -0.00001 -0.00020 -0.00002 -0.00022 -0.01264 D4 3.12471 -0.00000 -0.00008 -0.00006 -0.00014 3.12457 D5 -0.87209 -0.00001 -0.00011 -0.00001 -0.00011 -0.87221 D6 1.68104 0.00001 -0.00018 0.00007 -0.00011 1.68092 D7 2.90167 -0.00000 -0.00018 0.00004 -0.00014 2.90153 D8 -0.00765 -0.00001 -0.00010 -0.00001 -0.00011 -0.00776 D9 3.13390 -0.00000 -0.00002 0.00001 -0.00001 3.13389 D10 0.00713 0.00001 0.00012 -0.00005 0.00007 0.00720 D11 -3.12391 0.00000 0.00004 -0.00007 -0.00003 -3.12394 D12 -0.00013 -0.00000 0.00004 -0.00010 -0.00005 -0.00018 D13 3.13389 -0.00000 0.00023 -0.00011 0.00011 3.13400 D14 0.00492 0.00001 0.00003 0.00007 0.00010 0.00502 D15 -3.13663 -0.00000 -0.00004 0.00005 0.00001 -3.13662 D16 -0.00468 -0.00000 -0.00011 0.00010 -0.00001 -0.00469 D17 3.12689 0.00000 -0.00003 0.00011 0.00009 3.12698 D18 -3.13765 -0.00000 -0.00032 0.00012 -0.00020 -3.13785 D19 -0.00608 0.00000 -0.00024 0.00013 -0.00010 -0.00618 D20 -0.86164 -0.00000 -0.00017 -0.00004 -0.00021 -0.86185 D21 -3.01067 -0.00000 -0.00030 -0.00000 -0.00030 -3.01097 D22 1.19377 -0.00000 -0.00030 -0.00001 -0.00032 1.19345 D23 2.27056 -0.00000 0.00006 -0.00006 -0.00000 2.27055 D24 0.12153 -0.00000 -0.00007 -0.00002 -0.00009 0.12144 D25 -1.95722 -0.00000 -0.00008 -0.00003 -0.00011 -1.95733 D26 -0.00643 -0.00001 -0.00019 0.00003 -0.00016 -0.00659 D27 -3.13663 -0.00001 0.00006 -0.00011 -0.00005 -3.13669 D28 -0.00357 -0.00000 0.00003 -0.00005 -0.00002 -0.00359 D29 -3.13772 0.00000 0.00001 0.00006 0.00007 -3.13765 D30 1.18858 0.00000 0.00024 -0.00001 0.00024 1.18881 D31 -1.32460 -0.00000 0.00034 -0.00006 0.00027 -1.32432 D32 -2.62721 -0.00000 0.00022 0.00000 0.00023 -2.62699 D33 -2.98836 0.00001 0.00030 0.00001 0.00031 -2.98804 D34 0.78165 0.00000 0.00039 -0.00004 0.00035 0.78200 D35 -0.52096 0.00000 0.00028 0.00002 0.00030 -0.52066 D36 -0.88392 0.00000 0.00023 0.00005 0.00028 -0.88364 D37 2.88609 0.00000 0.00032 -0.00000 0.00031 2.88641 D38 1.58348 0.00000 0.00021 0.00006 0.00027 1.58374 D39 -0.04523 -0.00001 -0.00003 -0.00006 -0.00009 -0.04532 D40 -2.56363 0.00000 0.00003 0.00001 0.00004 -2.56358 D41 2.45639 -0.00001 -0.00015 -0.00000 -0.00015 2.45624 D42 -0.06201 0.00000 -0.00008 0.00006 -0.00002 -0.06203 D43 0.07326 0.00000 -0.00004 0.00003 -0.00001 0.07325 D44 2.66072 -0.00000 -0.00010 0.00008 -0.00002 2.66070 D45 -2.38634 0.00001 -0.00002 0.00005 0.00003 -2.38631 D46 0.20112 0.00001 -0.00008 0.00010 0.00002 0.20114 D47 -2.89290 0.00001 0.00028 0.00006 0.00034 -2.89256 D48 0.26351 0.00000 0.00041 -0.00008 0.00033 0.26384 D49 -0.30510 0.00000 0.00019 0.00002 0.00022 -0.30488 D50 2.85131 0.00000 0.00032 -0.00012 0.00020 2.85151 D51 2.26687 0.00000 0.00029 0.00005 0.00034 2.26722 D52 -0.85990 0.00000 0.00042 -0.00009 0.00033 -0.85957 D53 0.10722 -0.00001 -0.00047 -0.00006 -0.00053 0.10669 D54 3.08811 -0.00001 -0.00039 -0.00005 -0.00043 3.08768 D55 -2.44061 -0.00000 -0.00037 -0.00001 -0.00038 -2.44099 D56 0.54029 -0.00000 -0.00029 0.00001 -0.00029 0.54000 D57 1.28097 -0.00001 -0.00043 -0.00008 -0.00051 1.28045 D58 -2.02133 -0.00001 -0.00035 -0.00006 -0.00042 -2.02174 D59 -0.18988 -0.00000 0.00014 -0.00028 -0.00014 -0.19002 D60 -2.54738 0.00000 -0.00005 -0.00009 -0.00014 -2.54752 D61 2.32837 -0.00001 0.00025 -0.00025 -0.00000 2.32837 D62 -0.02912 -0.00000 0.00006 -0.00006 -0.00000 -0.02913 D63 3.13855 0.00000 -0.00020 0.00014 -0.00005 3.13850 D64 -0.20397 -0.00000 -0.00007 -0.00008 -0.00015 -0.20413 D65 -0.01798 0.00000 -0.00032 0.00029 -0.00004 -0.01801 D66 2.92269 0.00000 -0.00020 0.00006 -0.00014 2.92255 D67 -2.82166 0.00000 0.00019 -0.00013 0.00006 -2.82160 D68 0.53925 0.00000 -0.00002 0.00011 0.00009 0.53934 D69 0.51648 0.00001 0.00005 0.00010 0.00016 0.51663 D70 -2.40580 0.00001 -0.00016 0.00034 0.00019 -2.40561 D71 -0.28281 -0.00001 -0.00019 -0.00007 -0.00026 -0.28307 D72 2.62270 -0.00001 0.00001 -0.00032 -0.00031 2.62240 D73 2.71783 0.00001 0.00037 0.00005 0.00042 2.71825 D74 -0.25580 0.00001 0.00030 0.00002 0.00032 -0.25548 D75 -0.14659 -0.00000 0.00037 -0.00004 0.00032 -0.14626 D76 2.98223 -0.00000 0.00009 0.00012 0.00020 2.98243 D77 1.16934 0.00001 0.00023 0.00011 0.00033 1.16967 D78 -1.98503 0.00001 -0.00005 0.00027 0.00021 -1.98482 D79 -2.75865 0.00000 0.00043 -0.00009 0.00034 -2.75831 D80 0.37017 0.00000 0.00015 0.00007 0.00022 0.37039 D81 0.01185 0.00001 0.00015 0.00004 0.00019 0.01204 D82 -3.13784 0.00000 0.00016 -0.00008 0.00009 -3.13776 D83 -3.12480 0.00000 0.00001 0.00009 0.00009 -3.12471 D84 0.00869 -0.00000 0.00002 -0.00003 -0.00001 0.00868 D85 -3.00883 0.00000 0.00022 0.00002 0.00024 -3.00859 D86 0.13345 0.00000 0.00024 -0.00001 0.00023 0.13368 D87 0.14121 0.00000 0.00020 0.00014 0.00034 0.14155 D88 -2.99970 0.00000 0.00023 0.00011 0.00034 -2.99936 D89 -3.13355 0.00000 0.00003 -0.00001 0.00002 -3.13352 D90 0.01824 0.00000 0.00001 0.00002 0.00003 0.01827 D91 0.00736 0.00000 0.00001 0.00001 0.00003 0.00739 D92 -3.12404 0.00000 -0.00002 0.00005 0.00003 -3.12401 D93 3.13500 -0.00000 -0.00003 0.00001 -0.00002 3.13498 D94 -0.00542 -0.00000 -0.00003 0.00001 -0.00002 -0.00544 D95 -0.00592 -0.00000 -0.00001 -0.00001 -0.00002 -0.00594 D96 3.13685 -0.00000 -0.00001 -0.00001 -0.00002 3.13682 D97 -0.00375 -0.00000 0.00001 -0.00002 -0.00001 -0.00376 D98 -3.14046 0.00000 -0.00001 0.00001 -0.00001 -3.14046 D99 3.12777 -0.00000 0.00004 -0.00005 -0.00001 3.12776 D100 -0.00893 -0.00000 0.00002 -0.00003 -0.00001 -0.00894 D101 -0.00137 0.00000 -0.00003 0.00002 -0.00001 -0.00138 D102 -3.14003 -0.00000 -0.00000 -0.00001 -0.00001 -3.14005 D103 3.13537 -0.00000 -0.00001 -0.00000 -0.00002 3.13536 D104 -0.00329 -0.00000 0.00002 -0.00003 -0.00001 -0.00331 D105 0.00278 0.00000 0.00003 -0.00002 0.00002 0.00280 D106 -3.14005 0.00000 0.00001 0.00000 0.00001 -3.14003 D107 3.14144 0.00000 0.00000 0.00001 0.00002 3.14146 D108 -0.00138 0.00000 -0.00002 0.00003 0.00001 -0.00137 D109 0.00091 0.00000 -0.00001 0.00001 0.00000 0.00091 D110 3.14131 0.00000 -0.00001 0.00001 0.00000 3.14131 D111 -3.13944 0.00000 0.00001 -0.00001 0.00001 -3.13943 D112 0.00096 0.00000 0.00001 -0.00001 0.00001 0.00097 Item Value Threshold Converged? Maximum Force 0.000094 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.001528 0.000006 NO RMS Displacement 0.000356 0.000004 NO Predicted change in Energy=-7.874486D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.577898 5.334347 7.260796 2 9 0 -1.128855 7.967603 3.818978 3 9 0 3.873249 9.622126 3.824072 4 8 0 3.099853 5.642396 4.899419 5 1 0 3.280179 5.389282 3.972082 6 7 0 5.301383 7.392834 0.962282 7 7 0 4.425307 5.993353 2.493700 8 7 0 4.969773 7.071220 3.098769 9 7 0 2.034927 7.550306 8.474278 10 7 0 -0.327395 9.373028 15.482719 11 6 0 4.646207 6.234617 1.213588 12 6 0 5.482929 7.893960 2.169835 13 6 0 4.924375 7.193928 4.546809 14 6 0 3.516792 6.948527 5.054813 15 6 0 2.404849 8.022504 4.908212 16 6 0 1.045137 7.534390 4.561824 17 6 0 0.100326 8.394265 4.138099 18 6 0 0.336847 9.826385 4.265727 19 6 0 1.625770 10.191930 4.201828 20 6 0 2.653930 9.363261 4.344138 21 6 0 3.039332 7.601721 6.285747 22 6 0 2.256827 6.938549 7.349109 23 6 0 0.952820 5.546657 8.843491 24 6 0 1.296403 6.774215 9.339864 25 6 0 0.946864 7.315802 10.666559 26 6 0 0.336827 6.517099 11.642203 27 6 0 0.005397 7.041914 12.881018 28 6 0 0.287192 8.383721 13.162581 29 6 0 0.901641 9.189928 12.198904 30 6 0 1.227796 8.655468 10.961489 31 6 0 -0.053370 8.932297 14.447960 32 1 0 4.322632 5.550751 0.442613 33 1 0 5.960227 8.830461 2.419067 34 1 0 0.815524 6.481316 4.666269 35 1 0 -0.479744 10.460931 4.604246 36 1 0 3.660593 8.395902 6.687912 37 1 0 0.371198 4.766192 9.311443 38 1 0 0.125465 5.472525 11.439861 39 1 0 -0.465771 6.421033 13.634621 40 1 0 1.118155 10.228107 12.424772 41 1 0 1.703797 9.269378 10.206167 42 1 0 5.291950 8.182012 4.813662 43 1 0 5.569766 6.429758 4.989472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.109468 0.000000 3 F 5.955229 5.268635 0.000000 4 O 2.826189 4.945292 4.194372 0.000000 5 H 3.703569 5.109869 4.276752 0.978028 0.000000 6 N 7.600855 7.059677 3.898609 4.838576 4.142268 7 N 5.591710 6.041750 3.904184 2.769021 1.965154 8 N 5.643050 6.206084 2.869765 2.963187 2.538961 9 N 2.567467 5.644065 5.412603 4.189726 5.146887 10 N 9.356340 11.775416 12.394818 11.733281 12.703527 11 C 6.840594 6.568306 4.345953 4.040703 3.192164 12 C 6.907877 6.814747 2.883423 4.266054 3.791255 13 C 4.692832 6.145722 2.742874 2.420840 2.508075 14 C 3.351305 4.914045 2.964779 1.379841 1.912992 15 C 3.666700 3.698177 2.427004 2.479521 2.928550 16 C 3.522566 2.337891 3.591815 2.813444 3.153521 17 C 4.614927 1.339688 3.980101 4.141202 4.378236 18 C 5.539770 2.408929 3.569723 5.053863 5.332665 19 C 5.740704 3.561203 2.349156 4.832992 5.084809 20 C 5.088898 4.066094 1.350636 3.788406 4.040189 21 C 2.868361 4.857222 3.292004 2.400942 3.210287 22 C 1.744193 4.998362 4.715961 2.896841 3.853802 23 C 1.714854 5.953157 7.094570 4.491618 5.401111 24 C 2.544598 6.147051 6.721211 4.924530 5.887826 25 C 3.990437 7.184902 7.791179 6.379307 7.346555 26 C 4.704879 8.090428 9.125274 7.339248 8.292530 27 C 6.080743 9.179542 10.180670 8.674113 9.634549 28 C 6.767250 9.459453 10.079742 9.149086 10.118790 29 C 6.301408 8.708625 8.896913 8.408306 9.369256 30 C 4.984731 7.552644 7.673042 7.023667 7.983237 31 C 8.201317 10.726722 11.347298 10.580212 11.550304 32 H 7.353095 6.852717 5.311526 4.622413 3.683738 33 H 7.407426 7.277318 2.637470 4.949509 4.629927 34 H 2.937400 2.589896 4.463593 2.444648 2.783695 35 H 6.129683 2.693450 4.501201 6.009902 6.344941 36 H 3.746856 5.599378 3.122567 3.330905 4.069424 37 H 2.446238 6.531950 8.121311 5.261108 6.112217 38 H 4.426425 8.116439 9.448032 7.187018 8.107212 39 H 6.781085 9.958836 11.194684 9.466980 10.414477 40 H 7.129299 9.177070 9.051508 9.032542 9.976801 41 H 4.916862 7.107370 6.749969 6.577655 7.510256 42 H 5.281273 6.500932 2.250762 3.355934 3.543279 43 H 4.721636 6.971839 3.798360 2.593938 2.712910 6 7 8 9 10 6 N 0.000000 7 N 2.251955 0.000000 8 N 2.185859 1.350685 0.000000 9 N 8.192961 6.626109 6.143203 0.000000 10 N 15.698644 14.238153 13.664572 7.617161 0.000000 11 C 1.354207 1.321246 2.087703 7.827351 15.433549 12 C 1.319951 2.199037 1.342813 7.193943 14.600698 13 C 3.609783 2.430166 1.453939 4.888857 12.325733 14 C 4.486757 2.880461 2.439737 3.775023 11.375289 15 C 4.935257 3.745607 3.279919 3.616163 11.004965 16 C 5.576054 4.251762 4.214004 4.035744 11.159318 17 C 6.175733 5.212858 5.151910 4.822592 11.394793 18 C 6.440616 5.877731 5.515137 5.076999 11.245784 19 C 5.642670 5.327584 4.705096 5.039783 11.477977 20 C 4.725309 4.232987 3.488198 4.552804 11.530671 21 C 5.787900 4.345963 3.763624 2.408555 9.952722 22 C 7.089941 5.400990 5.044112 1.299804 8.874712 23 C 9.188680 7.251038 7.173705 2.306921 7.769132 24 C 9.306258 7.567677 7.247974 1.377307 6.864781 25 C 10.636765 8.980203 8.574093 2.458652 5.389927 26 C 11.809930 10.034195 9.734552 3.739894 4.831882 27 C 13.047103 11.337171 10.969881 4.878198 3.509087 28 C 13.227671 11.690289 11.177189 5.072410 2.596052 29 C 12.200367 10.808575 10.190736 4.224399 3.511053 30 C 10.870718 9.434743 8.850684 2.838850 4.834773 31 C 14.591327 13.099628 12.549889 6.477327 1.157610 32 H 2.149716 2.100809 3.128223 8.587168 16.199918 33 H 2.150132 3.226567 2.130240 7.328871 14.508190 34 H 5.888406 4.241308 4.479156 4.138914 11.254504 35 H 7.489897 6.962269 6.591953 5.456414 10.933797 36 H 6.039965 4.893714 4.043598 2.559087 9.706053 37 H 10.045620 8.026415 8.065815 3.349646 7.732762 38 H 11.843031 9.939502 9.777370 4.093642 5.635930 39 H 13.956814 12.174796 11.873166 5.844475 3.485526 40 H 12.527045 11.291439 10.572381 4.859784 3.488813 41 H 10.095219 8.810284 8.124876 2.462579 5.654952 42 H 3.931415 3.305076 2.068458 4.940380 12.117109 43 H 4.149435 2.780128 2.084760 5.088671 12.391431 11 12 13 14 15 11 C 0.000000 12 C 2.089959 0.000000 13 C 3.479657 2.540085 0.000000 14 C 4.066971 3.616993 1.516437 0.000000 15 C 4.676588 4.121870 2.676782 1.552848 0.000000 16 C 5.086040 5.054196 3.894178 2.587537 1.485617 17 C 5.820814 5.752980 4.987915 3.821356 2.458070 18 C 6.386465 5.882958 5.296626 4.360823 2.818405 19 C 5.806285 4.928218 4.470774 3.850092 2.410881 20 C 4.853650 3.858714 3.146744 2.660927 1.475754 21 C 5.493434 4.795550 2.596842 1.473034 1.573921 22 C 6.621878 6.176198 3.877359 2.617519 2.674854 23 C 8.504694 8.400560 6.078506 4.784692 4.870794 24 C 8.806174 8.377956 6.025920 4.829303 4.735653 25 C 10.208465 9.649066 7.299779 6.183131 5.981948 26 C 11.287451 10.867560 8.476338 7.327483 7.203443 27 C 12.582439 12.060629 9.678765 8.578351 8.383589 28 C 12.899538 12.168649 9.856500 8.844546 8.529335 29 C 11.976343 11.101800 8.872484 7.931011 7.535031 30 C 10.609789 9.796899 7.546450 6.560638 6.199053 31 C 14.300772 13.508556 11.217515 10.242685 9.893298 32 H 1.080175 3.133722 4.461676 4.886261 5.452434 33 H 3.149322 1.080261 2.877241 4.056995 4.414674 34 H 5.162945 5.478359 4.171899 2.768772 2.227050 35 H 7.458798 6.933193 6.315149 5.339690 3.789353 36 H 5.967479 4.897537 2.761559 2.186912 2.209898 37 H 9.274008 9.322837 7.023323 5.725054 5.841896 38 H 11.206897 10.977211 8.573618 7.378924 7.372952 39 H 13.433135 12.999918 10.594308 9.473762 9.324987 40 H 12.413128 11.386977 9.260446 8.415783 7.938447 41 H 9.936499 8.986448 6.834321 5.933780 5.487667 42 H 4.143653 2.666322 1.087489 2.175047 2.893050 43 H 3.892086 3.178330 1.093817 2.118512 3.544029 16 17 18 19 20 16 C 0.000000 17 C 1.345955 0.000000 18 C 2.417145 1.457120 0.000000 19 C 2.743948 2.358525 1.341279 0.000000 20 C 2.445480 2.739033 2.364214 1.328178 0.000000 21 C 2.636903 3.725355 4.041415 3.612486 2.649793 22 C 3.097124 4.132819 4.640384 4.570350 3.881593 23 C 4.721470 5.565638 6.296938 6.601247 6.140393 24 C 4.844653 5.577949 5.998613 6.179698 5.788205 25 C 6.109437 6.670869 6.902594 7.108148 6.861426 26 C 7.188070 7.738944 8.084786 8.397912 8.168926 27 C 8.398368 8.847400 9.060154 9.374249 9.234809 28 C 8.675763 9.026422 9.013199 9.238859 9.182913 29 C 7.815778 8.139518 7.978682 8.092070 8.049715 30 C 6.499685 6.920843 6.855514 6.943495 6.806186 31 C 10.044727 10.325034 10.228858 10.458939 10.469117 32 H 5.625362 6.290474 6.984535 6.553267 5.704533 33 H 5.516277 6.122400 6.002034 4.880507 3.862819 34 H 1.082865 2.109465 3.402801 3.826338 3.433528 35 H 3.300258 2.196562 1.088147 2.160438 3.330533 36 H 3.478945 4.379160 4.354371 3.680602 2.728081 37 H 5.538591 6.324537 7.146047 7.557827 7.142691 38 H 7.239094 7.864662 8.394580 8.769995 8.478222 39 H 9.264883 9.715865 10.000840 10.371682 10.232415 40 H 8.311883 8.547976 8.206208 8.238676 8.270623 41 H 5.941601 6.337064 6.121081 6.075300 5.939272 42 H 4.303285 5.239695 5.249500 4.225516 2.928302 43 H 4.677110 5.873576 6.280471 5.507215 4.186166 21 22 23 24 25 21 C 0.000000 22 C 1.477447 0.000000 23 C 3.888301 2.423010 0.000000 24 C 3.612506 2.216421 1.367967 0.000000 25 C 4.863300 3.586614 2.540371 1.474996 0.000000 26 C 6.096848 4.721724 3.025556 2.507521 1.400697 27 C 7.281191 5.973411 4.408517 3.778642 2.421818 28 C 7.448265 6.305905 5.210233 4.268745 2.793876 29 C 6.485179 5.515954 4.953266 3.763724 2.421255 30 C 5.123925 4.129892 3.771768 2.484651 1.400219 31 C 8.829323 7.726948 6.624578 5.707175 4.232318 32 H 6.324204 7.341200 9.051542 9.477130 10.910558 33 H 4.999264 6.449792 8.782410 8.595163 9.769807 34 H 2.970411 3.079618 4.282712 4.707390 6.059463 35 H 4.835951 5.237391 6.646317 6.258806 6.977011 36 H 1.085552 2.128759 4.482940 3.905395 4.935643 37 H 4.930923 3.482167 1.079994 2.211101 2.944188 38 H 6.291978 4.840060 2.726013 2.734133 2.161102 39 H 8.227133 6.869354 5.072658 4.655635 3.406691 40 H 6.948126 6.154683 5.896515 4.634415 3.406197 41 H 4.464798 3.728456 4.034787 2.672506 2.145080 42 H 2.752828 4.145680 6.481719 6.199418 7.340742 43 H 3.075211 4.099063 6.078612 6.107879 7.374660 26 27 28 29 30 26 C 0.000000 27 C 1.385619 0.000000 28 C 2.407963 1.399690 0.000000 29 C 2.788000 2.425386 1.398639 0.000000 30 C 2.414502 2.789697 2.409022 1.386802 0.000000 31 C 3.722594 2.456076 1.438442 2.456964 3.724714 32 H 11.926914 13.250509 13.642143 12.773299 11.395790 33 H 11.047194 12.170099 12.157549 11.016521 9.767267 34 H 6.992430 8.273613 8.722706 8.005285 6.672833 35 H 8.108849 8.968277 8.840141 7.823202 6.825682 36 H 6.254784 7.317671 7.300776 6.213963 4.924362 37 H 2.915356 4.249069 5.284395 5.309260 4.310786 38 H 1.084782 2.134088 3.386588 3.872684 3.402220 39 H 2.150145 1.084163 2.154511 3.405566 3.873823 40 H 3.872269 3.405616 2.153282 1.084302 2.150909 41 H 3.392026 3.873111 3.395813 2.149597 1.083501 42 H 8.599660 9.712348 9.736156 8.650579 7.384936 43 H 8.464638 9.675403 9.925888 9.021410 7.711775 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.448716 4.164683 0.000000 34 H 10.121450 5.568216 6.085751 0.000000 35 H 9.970818 8.030684 6.993330 4.185559 0.000000 36 H 8.619720 6.894703 4.868285 3.980841 5.074288 37 H 6.627253 9.740919 9.760142 4.971591 7.437194 38 H 4.588100 11.771227 11.255883 6.882978 8.483873 39 H 2.671711 14.061126 13.148667 9.059618 9.892858 40 H 2.672991 13.255884 11.203268 8.621160 7.985494 41 H 4.603701 10.770955 8.885312 6.265204 6.129369 42 H 11.043326 5.193187 2.569274 4.790876 6.208847 43 H 11.284739 4.796032 3.538759 4.765494 7.279788 36 37 38 39 40 36 H 0.000000 37 H 5.556782 0.000000 38 H 6.604868 2.255982 0.000000 39 H 8.317677 4.704135 2.462966 0.000000 40 H 6.537013 6.331136 4.956919 4.297251 0.000000 41 H 4.119482 4.780694 4.292927 4.957257 2.486835 42 H 2.493970 7.490772 8.828386 10.679968 8.918300 43 H 3.224183 6.962183 8.494953 10.543547 9.461923 41 42 43 41 H 0.000000 42 H 6.567824 0.000000 43 H 7.086823 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252715 0.0636569 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4259144311 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000372 -0.000095 0.000072 Rot= 1.000000 0.000002 0.000003 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 328. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2415 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 328. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3328 328. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262759 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 -0.000011151 -0.000028689 -0.000011965 2 9 -0.000013536 -0.000018166 -0.000001386 3 9 -0.000018399 0.000003645 0.000014733 4 8 0.000026503 -0.000014710 -0.000068247 5 1 -0.000017613 0.000004719 0.000062709 6 7 0.000010581 0.000017579 -0.000045836 7 7 0.000013174 0.000014765 0.000004030 8 7 0.000002154 -0.000005945 -0.000007913 9 7 -0.000007842 0.000004279 0.000012319 10 7 -0.000010846 0.000002582 0.000003849 11 6 -0.000006448 -0.000005994 0.000025922 12 6 -0.000016211 -0.000018968 0.000028574 13 6 -0.000009242 -0.000000767 0.000001308 14 6 0.000024720 0.000022888 -0.000009633 15 6 -0.000027177 -0.000005511 0.000043695 16 6 -0.000016663 0.000012337 -0.000003603 17 6 0.000022763 0.000001723 -0.000007018 18 6 -0.000009814 0.000005329 0.000006537 19 6 0.000008859 -0.000009353 -0.000027268 20 6 0.000010136 0.000023120 -0.000007283 21 6 -0.000008946 -0.000008522 -0.000016883 22 6 0.000000867 -0.000007510 0.000022751 23 6 0.000022587 0.000017622 -0.000013631 24 6 0.000002963 0.000006401 -0.000002449 25 6 0.000004584 0.000021241 0.000001331 26 6 0.000013314 -0.000005910 -0.000031114 27 6 -0.000006928 0.000024779 0.000032474 28 6 -0.000004413 -0.000022485 -0.000019732 29 6 -0.000008656 0.000015491 0.000026744 30 6 -0.000004877 -0.000041621 -0.000021073 31 6 0.000013620 0.000000860 0.000015292 32 1 0.000000804 0.000000168 -0.000005525 33 1 -0.000001990 0.000006092 0.000005461 34 1 0.000000959 -0.000002896 -0.000000273 35 1 0.000005779 -0.000003800 0.000008805 36 1 0.000003236 0.000006115 -0.000002018 37 1 0.000002870 -0.000000508 -0.000002764 38 1 0.000005466 -0.000000982 0.000000951 39 1 0.000003245 0.000001405 -0.000000888 40 1 -0.000003183 -0.000005550 0.000000443 41 1 0.000002190 0.000000471 -0.000007004 42 1 -0.000002557 -0.000000639 0.000004561 43 1 0.000005119 -0.000005086 -0.000008979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068247 RMS 0.000016471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064004 RMS 0.000009055 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= -6.68D-08 DEPred=-7.87D-08 R= 8.48D-01 Trust test= 8.48D-01 RLast= 2.22D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00225 0.00795 0.01031 0.01088 0.01164 Eigenvalues --- 0.01452 0.01473 0.01607 0.01695 0.01786 Eigenvalues --- 0.01831 0.01866 0.01922 0.02040 0.02078 Eigenvalues --- 0.02092 0.02113 0.02148 0.02153 0.02182 Eigenvalues --- 0.02183 0.02206 0.02210 0.02213 0.02320 Eigenvalues --- 0.02371 0.02383 0.02437 0.02496 0.02529 Eigenvalues --- 0.02565 0.02609 0.02676 0.02948 0.03553 Eigenvalues --- 0.04619 0.04972 0.05703 0.05926 0.06615 Eigenvalues --- 0.07292 0.09197 0.09248 0.11199 0.12972 Eigenvalues --- 0.13469 0.15632 0.15783 0.15939 0.15990 Eigenvalues --- 0.15999 0.16000 0.16001 0.16007 0.16073 Eigenvalues --- 0.16710 0.17663 0.17830 0.20350 0.21100 Eigenvalues --- 0.22008 0.22233 0.22929 0.23125 0.23273 Eigenvalues --- 0.23842 0.24164 0.24417 0.24573 0.24639 Eigenvalues --- 0.24987 0.25000 0.25237 0.25649 0.27131 Eigenvalues --- 0.29677 0.29974 0.30277 0.31779 0.33029 Eigenvalues --- 0.33204 0.33420 0.34189 0.34472 0.34931 Eigenvalues --- 0.34981 0.35117 0.35190 0.35313 0.35327 Eigenvalues --- 0.35405 0.35438 0.35617 0.35649 0.35720 Eigenvalues --- 0.35916 0.35964 0.36678 0.40243 0.41889 Eigenvalues --- 0.41940 0.42499 0.44156 0.45722 0.46266 Eigenvalues --- 0.46640 0.47701 0.47810 0.48767 0.49360 Eigenvalues --- 0.49770 0.51698 0.51947 0.53929 0.54584 Eigenvalues --- 0.55283 0.56976 0.57687 0.60408 0.61821 Eigenvalues --- 0.64029 0.64993 1.29515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.44848513D-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: 1.72861 -0.39197 -0.18998 -0.14666 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065997 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29605 0.00001 0.00008 0.00001 0.00009 3.29613 R2 3.24060 -0.00000 -0.00001 -0.00001 -0.00002 3.24059 R3 2.53164 0.00002 -0.00009 0.00006 -0.00004 2.53161 R4 2.55233 -0.00002 0.00007 -0.00006 0.00002 2.55235 R5 1.84820 -0.00006 -0.00002 -0.00011 -0.00013 1.84807 R6 2.60752 0.00001 0.00009 -0.00001 0.00008 2.60760 R7 2.55908 0.00002 0.00002 0.00002 0.00005 2.55913 R8 2.49435 0.00002 -0.00004 0.00006 0.00001 2.49436 R9 2.55242 -0.00002 0.00007 -0.00005 0.00003 2.55245 R10 2.49679 -0.00000 -0.00003 0.00001 -0.00003 2.49677 R11 2.53755 -0.00002 0.00003 -0.00004 -0.00002 2.53753 R12 2.74755 -0.00001 0.00000 -0.00001 -0.00001 2.74754 R13 2.45627 0.00000 -0.00003 0.00001 -0.00001 2.45626 R14 2.60273 -0.00003 0.00007 -0.00006 0.00001 2.60274 R15 2.18757 0.00001 0.00001 0.00000 0.00001 2.18758 R16 2.04123 0.00000 -0.00003 0.00002 -0.00001 2.04122 R17 2.04140 0.00000 -0.00003 0.00002 -0.00001 2.04139 R18 2.86565 -0.00001 0.00007 -0.00004 0.00003 2.86568 R19 2.05506 -0.00000 -0.00002 0.00000 -0.00002 2.05504 R20 2.06701 0.00000 -0.00004 0.00002 -0.00002 2.06699 R21 2.93446 0.00002 -0.00004 0.00007 0.00003 2.93449 R22 2.78363 0.00000 -0.00005 0.00002 -0.00003 2.78360 R23 2.80741 0.00000 -0.00008 0.00004 -0.00004 2.80736 R24 2.78877 0.00002 -0.00002 0.00006 0.00004 2.78881 R25 2.97428 -0.00001 -0.00004 -0.00005 -0.00010 2.97418 R26 2.54349 -0.00001 0.00004 -0.00003 0.00001 2.54349 R27 2.04632 0.00000 -0.00001 0.00001 -0.00001 2.04631 R28 2.75356 0.00001 -0.00002 0.00002 0.00001 2.75357 R29 2.53465 0.00000 0.00005 -0.00002 0.00003 2.53468 R30 2.05630 -0.00000 0.00000 -0.00001 -0.00001 2.05629 R31 2.50989 -0.00001 0.00000 -0.00002 -0.00002 2.50987 R32 2.79197 0.00000 0.00002 -0.00001 0.00001 2.79198 R33 2.05140 0.00001 -0.00003 0.00002 -0.00001 2.05139 R34 2.58508 0.00000 0.00001 -0.00000 0.00000 2.58509 R35 2.04089 -0.00000 -0.00002 0.00000 -0.00002 2.04087 R36 2.78734 0.00000 -0.00001 0.00000 -0.00001 2.78733 R37 2.64693 -0.00001 0.00002 -0.00002 0.00000 2.64694 R38 2.64603 -0.00003 0.00008 -0.00007 0.00001 2.64604 R39 2.61844 0.00003 -0.00004 0.00007 0.00003 2.61847 R40 2.04994 -0.00000 -0.00002 0.00000 -0.00002 2.04992 R41 2.64503 -0.00002 0.00003 -0.00004 -0.00001 2.64502 R42 2.04877 -0.00000 -0.00001 -0.00001 -0.00002 2.04876 R43 2.64304 -0.00000 0.00003 -0.00001 0.00001 2.64306 R44 2.71826 0.00002 -0.00008 0.00006 -0.00002 2.71824 R45 2.62068 0.00003 -0.00007 0.00007 0.00000 2.62068 R46 2.04903 -0.00001 -0.00001 -0.00001 -0.00002 2.04902 R47 2.04752 0.00001 -0.00003 0.00002 -0.00001 2.04751 A1 1.55208 -0.00003 0.00003 -0.00008 -0.00005 1.55203 A2 1.87134 0.00003 -0.00011 0.00016 0.00005 1.87140 A3 1.79413 -0.00003 0.00001 -0.00005 -0.00004 1.79409 A4 1.79354 0.00000 -0.00001 0.00002 0.00001 1.79355 A5 1.91038 0.00000 -0.00002 -0.00001 -0.00002 1.91035 A6 2.09545 0.00001 -0.00013 0.00007 -0.00006 2.09539 A7 2.27733 -0.00001 0.00015 -0.00007 0.00009 2.27741 A8 1.95019 -0.00001 -0.00000 -0.00003 -0.00003 1.95016 A9 2.00079 0.00001 0.00001 0.00000 0.00001 2.00080 A10 2.15790 -0.00001 0.00003 -0.00003 0.00000 2.15791 A11 2.12450 -0.00000 -0.00004 0.00002 -0.00002 2.12448 A12 1.92591 0.00001 0.00000 0.00003 0.00004 1.92595 A13 2.21551 -0.00000 0.00003 0.00001 0.00004 2.21555 A14 2.14171 -0.00001 -0.00004 -0.00004 -0.00008 2.14164 A15 1.92726 0.00001 -0.00006 0.00005 -0.00001 1.92726 A16 1.88653 0.00000 0.00003 0.00002 0.00005 1.88659 A17 1.90251 -0.00001 0.00007 -0.00009 -0.00003 1.90249 A18 1.95905 -0.00001 0.00011 -0.00008 0.00003 1.95908 A19 1.87450 0.00001 -0.00013 0.00008 -0.00005 1.87445 A20 1.91349 0.00000 -0.00002 0.00002 -0.00000 1.91349 A21 1.97788 -0.00001 -0.00012 0.00002 -0.00010 1.97778 A22 2.01271 0.00000 -0.00002 0.00004 0.00002 2.01273 A23 1.99974 0.00000 0.00003 -0.00007 -0.00003 1.99971 A24 2.11895 0.00001 0.00004 0.00006 0.00009 2.11905 A25 2.10487 0.00000 0.00014 -0.00004 0.00010 2.10497 A26 2.03773 0.00001 -0.00010 0.00000 -0.00009 2.03764 A27 2.14549 -0.00000 -0.00003 -0.00004 -0.00007 2.14542 A28 1.94321 -0.00001 0.00005 -0.00003 0.00002 1.94323 A29 2.07737 0.00001 0.00001 0.00009 0.00009 2.07747 A30 2.10527 -0.00000 0.00004 -0.00001 0.00003 2.10530 A31 2.10130 0.00000 0.00008 -0.00000 0.00008 2.10138 A32 2.08415 -0.00000 -0.00004 -0.00000 -0.00005 2.08411 A33 2.09763 -0.00000 -0.00004 0.00001 -0.00003 2.09760 A34 2.11249 -0.00001 0.00007 -0.00007 0.00000 2.11249 A35 2.07466 0.00001 0.00002 0.00004 0.00006 2.07471 A36 2.07874 0.00000 -0.00011 0.00002 -0.00009 2.07865 A37 2.00388 -0.00000 0.00010 -0.00007 0.00003 2.00391 A38 2.06983 0.00000 -0.00010 0.00006 -0.00004 2.06978 A39 2.18590 -0.00000 0.00002 -0.00003 -0.00001 2.18589 A40 2.17579 -0.00000 -0.00011 0.00007 -0.00004 2.17574 A41 2.06426 0.00000 -0.00011 0.00004 -0.00007 2.06419 A42 2.13887 -0.00000 0.00001 -0.00000 0.00001 2.13888 A43 2.06819 0.00000 0.00012 -0.00004 0.00009 2.06828 A44 2.18226 0.00000 0.00004 -0.00000 0.00004 2.18231 A45 2.03588 -0.00001 -0.00004 -0.00000 -0.00004 2.03583 A46 2.13699 -0.00000 -0.00007 0.00005 -0.00001 2.13697 A47 1.93838 -0.00000 0.00002 -0.00004 -0.00003 1.93835 A48 1.94427 0.00000 0.00002 -0.00002 0.00000 1.94428 A49 1.99353 0.00002 -0.00003 0.00007 0.00004 1.99357 A50 2.19267 0.00000 -0.00004 0.00000 -0.00004 2.19263 A51 2.09692 -0.00002 0.00007 -0.00007 -0.00000 2.09692 A52 1.93311 0.00002 -0.00003 0.00008 0.00005 1.93316 A53 2.10219 -0.00001 0.00011 -0.00008 0.00003 2.10221 A54 2.24788 -0.00001 -0.00008 0.00000 -0.00008 2.24780 A55 1.99576 -0.00001 0.00003 -0.00003 -0.00001 1.99575 A56 2.07767 -0.00001 0.00001 -0.00001 -0.00001 2.07766 A57 2.20973 0.00001 -0.00003 0.00004 0.00001 2.20975 A58 2.11805 0.00001 -0.00002 0.00002 0.00000 2.11805 A59 2.08657 -0.00000 0.00001 -0.00001 0.00000 2.08657 A60 2.07856 -0.00000 0.00001 -0.00002 -0.00000 2.07856 A61 2.10708 0.00000 -0.00001 0.00001 -0.00000 2.10708 A62 2.09904 -0.00000 0.00001 -0.00001 0.00000 2.09904 A63 2.07702 -0.00000 -0.00000 -0.00000 -0.00000 2.07702 A64 2.08839 -0.00000 -0.00001 0.00000 -0.00001 2.08838 A65 2.10424 0.00000 -0.00001 0.00001 -0.00000 2.10423 A66 2.09055 -0.00000 0.00003 -0.00001 0.00002 2.09057 A67 2.09720 -0.00000 0.00003 -0.00001 0.00002 2.09722 A68 2.09173 0.00000 -0.00002 0.00001 -0.00001 2.09172 A69 2.09425 0.00000 -0.00001 0.00000 -0.00001 2.09424 A70 2.08974 -0.00000 -0.00001 -0.00000 -0.00001 2.08973 A71 2.08990 -0.00000 0.00001 -0.00001 0.00001 2.08991 A72 2.10355 0.00000 -0.00000 0.00001 0.00001 2.10355 A73 2.10538 0.00001 -0.00001 0.00002 0.00001 2.10539 A74 2.07534 -0.00001 0.00002 -0.00003 -0.00001 2.07533 A75 2.10247 0.00000 -0.00001 0.00001 -0.00000 2.10247 A76 3.14096 -0.00000 0.00006 -0.00015 -0.00009 3.14087 A77 3.14197 -0.00002 0.00029 -0.00083 -0.00054 3.14143 D1 0.01131 -0.00000 0.00013 -0.00007 0.00006 0.01137 D2 3.14067 -0.00000 -0.00000 0.00008 0.00008 3.14075 D3 -0.01264 0.00000 -0.00013 0.00008 -0.00006 -0.01270 D4 3.12457 -0.00000 -0.00012 -0.00000 -0.00012 3.12445 D5 -0.87221 -0.00000 -0.00019 -0.00005 -0.00025 -0.87245 D6 1.68092 0.00000 -0.00033 0.00014 -0.00019 1.68073 D7 2.90153 -0.00000 -0.00032 0.00008 -0.00024 2.90129 D8 -0.00776 0.00000 -0.00002 -0.00003 -0.00006 -0.00781 D9 3.13389 0.00000 -0.00002 0.00001 -0.00001 3.13388 D10 0.00720 -0.00000 0.00000 0.00004 0.00004 0.00724 D11 -3.12394 0.00000 -0.00005 0.00003 -0.00002 -3.12396 D12 -0.00018 -0.00000 -0.00003 0.00002 -0.00001 -0.00020 D13 3.13400 -0.00000 0.00019 -0.00005 0.00014 3.13414 D14 0.00502 0.00000 0.00003 0.00001 0.00004 0.00507 D15 -3.13662 0.00000 0.00003 -0.00003 0.00000 -3.13662 D16 -0.00469 0.00000 0.00002 -0.00004 -0.00002 -0.00471 D17 3.12698 -0.00000 0.00007 -0.00003 0.00004 3.12702 D18 -3.13785 0.00000 -0.00023 0.00004 -0.00019 -3.13804 D19 -0.00618 -0.00000 -0.00019 0.00005 -0.00013 -0.00632 D20 -0.86185 -0.00001 -0.00011 -0.00028 -0.00039 -0.86224 D21 -3.01097 -0.00000 -0.00023 -0.00023 -0.00046 -3.01143 D22 1.19345 -0.00000 -0.00026 -0.00020 -0.00047 1.19298 D23 2.27055 -0.00001 0.00016 -0.00036 -0.00020 2.27035 D24 0.12144 -0.00000 0.00005 -0.00031 -0.00027 0.12117 D25 -1.95733 -0.00000 0.00001 -0.00029 -0.00028 -1.95761 D26 -0.00659 0.00000 -0.00009 0.00004 -0.00005 -0.00664 D27 -3.13669 -0.00000 0.00003 -0.00010 -0.00007 -3.13675 D28 -0.00359 0.00000 -0.00001 0.00002 0.00001 -0.00358 D29 -3.13765 0.00000 0.00005 0.00003 0.00008 -3.13757 D30 1.18881 0.00000 0.00034 0.00006 0.00040 1.18921 D31 -1.32432 -0.00000 0.00050 -0.00013 0.00037 -1.32395 D32 -2.62699 -0.00000 0.00042 -0.00008 0.00034 -2.62665 D33 -2.98804 0.00000 0.00041 0.00007 0.00048 -2.98756 D34 0.78200 -0.00000 0.00058 -0.00012 0.00046 0.78246 D35 -0.52066 0.00000 0.00049 -0.00008 0.00042 -0.52024 D36 -0.88364 0.00001 0.00037 0.00010 0.00046 -0.88318 D37 2.88641 0.00000 0.00053 -0.00009 0.00044 2.88685 D38 1.58374 0.00000 0.00045 -0.00005 0.00040 1.58414 D39 -0.04532 -0.00001 -0.00001 -0.00022 -0.00023 -0.04554 D40 -2.56358 -0.00000 0.00012 -0.00010 0.00002 -2.56357 D41 2.45624 -0.00000 -0.00022 -0.00002 -0.00024 2.45600 D42 -0.06203 0.00000 -0.00008 0.00009 0.00001 -0.06202 D43 0.07325 0.00000 -0.00007 0.00004 -0.00003 0.07322 D44 2.66070 -0.00000 -0.00001 -0.00002 -0.00002 2.66067 D45 -2.38631 0.00001 -0.00010 0.00015 0.00006 -2.38625 D46 0.20114 0.00000 -0.00004 0.00010 0.00006 0.20120 D47 -2.89256 0.00001 0.00051 0.00006 0.00057 -2.89199 D48 0.26384 0.00000 0.00055 -0.00007 0.00048 0.26432 D49 -0.30488 0.00000 0.00037 -0.00004 0.00032 -0.30456 D50 2.85151 -0.00000 0.00041 -0.00017 0.00024 2.85175 D51 2.26722 0.00000 0.00054 0.00003 0.00057 2.26779 D52 -0.85957 0.00000 0.00059 -0.00010 0.00049 -0.85908 D53 0.10669 -0.00000 -0.00077 -0.00010 -0.00087 0.10582 D54 3.08768 -0.00000 -0.00060 -0.00009 -0.00069 3.08699 D55 -2.44099 -0.00000 -0.00060 -0.00000 -0.00060 -2.44159 D56 0.54000 -0.00000 -0.00043 0.00001 -0.00042 0.53958 D57 1.28045 -0.00001 -0.00076 -0.00012 -0.00088 1.27957 D58 -2.02174 -0.00001 -0.00059 -0.00010 -0.00070 -2.02244 D59 -0.19002 -0.00000 -0.00020 -0.00004 -0.00025 -0.19027 D60 -2.54752 0.00000 -0.00018 -0.00002 -0.00020 -2.54772 D61 2.32837 -0.00000 -0.00001 0.00004 0.00003 2.32840 D62 -0.02913 0.00000 0.00001 0.00006 0.00007 -0.02906 D63 3.13850 0.00000 -0.00008 0.00001 -0.00006 3.13844 D64 -0.20413 0.00000 -0.00020 -0.00001 -0.00021 -0.20434 D65 -0.01801 0.00000 -0.00012 0.00014 0.00002 -0.01799 D66 2.92255 0.00000 -0.00025 0.00012 -0.00012 2.92243 D67 -2.82160 0.00000 0.00001 0.00004 0.00005 -2.82155 D68 0.53934 0.00000 -0.00006 0.00021 0.00015 0.53949 D69 0.51663 0.00000 0.00013 0.00007 0.00020 0.51683 D70 -2.40561 0.00001 0.00006 0.00024 0.00030 -2.40532 D71 -0.28307 -0.00001 -0.00025 -0.00009 -0.00034 -0.28341 D72 2.62240 -0.00001 -0.00019 -0.00027 -0.00045 2.62195 D73 2.71825 0.00001 0.00056 0.00008 0.00064 2.71889 D74 -0.25548 0.00001 0.00040 0.00006 0.00046 -0.25502 D75 -0.14626 -0.00000 0.00053 -0.00011 0.00042 -0.14585 D76 2.98243 -0.00000 0.00039 0.00005 0.00043 2.98287 D77 1.16967 0.00001 0.00052 -0.00003 0.00048 1.17015 D78 -1.98482 0.00001 0.00037 0.00013 0.00050 -1.98432 D79 -2.75831 -0.00000 0.00049 -0.00007 0.00042 -2.75788 D80 0.37039 0.00000 0.00035 0.00009 0.00044 0.37083 D81 0.01204 -0.00000 0.00011 -0.00007 0.00004 0.01208 D82 -3.13776 -0.00000 0.00004 -0.00008 -0.00004 -3.13780 D83 -3.12471 0.00000 0.00010 0.00001 0.00011 -3.12460 D84 0.00868 0.00000 0.00003 0.00000 0.00003 0.00871 D85 -3.00859 0.00000 0.00042 0.00004 0.00046 -3.00813 D86 0.13368 0.00000 0.00042 0.00004 0.00045 0.13414 D87 0.14155 0.00000 0.00049 0.00005 0.00054 0.14209 D88 -2.99936 0.00000 0.00049 0.00005 0.00054 -2.99882 D89 -3.13352 0.00000 0.00004 0.00000 0.00004 -3.13349 D90 0.01827 0.00000 0.00004 0.00003 0.00007 0.01834 D91 0.00739 0.00000 0.00004 0.00000 0.00004 0.00743 D92 -3.12401 0.00000 0.00005 0.00003 0.00008 -3.12393 D93 3.13498 -0.00000 -0.00003 -0.00000 -0.00003 3.13495 D94 -0.00544 -0.00000 -0.00003 0.00000 -0.00003 -0.00546 D95 -0.00594 -0.00000 -0.00003 -0.00000 -0.00004 -0.00598 D96 3.13682 -0.00000 -0.00003 0.00000 -0.00003 3.13679 D97 -0.00376 -0.00000 -0.00001 -0.00002 -0.00003 -0.00379 D98 -3.14046 0.00000 -0.00001 0.00001 0.00000 -3.14046 D99 3.12776 -0.00000 -0.00002 -0.00005 -0.00007 3.12769 D100 -0.00894 -0.00000 -0.00001 -0.00002 -0.00003 -0.00897 D101 -0.00138 0.00000 -0.00002 0.00003 0.00001 -0.00137 D102 -3.14005 0.00000 -0.00000 0.00003 0.00003 -3.14002 D103 3.13536 -0.00000 -0.00002 0.00000 -0.00002 3.13533 D104 -0.00331 -0.00000 -0.00001 -0.00000 -0.00001 -0.00332 D105 0.00280 -0.00000 0.00003 -0.00003 -0.00000 0.00280 D106 -3.14003 -0.00000 0.00002 -0.00001 0.00001 -3.14002 D107 3.14146 -0.00000 0.00001 -0.00003 -0.00002 3.14144 D108 -0.00137 -0.00000 0.00000 -0.00001 -0.00000 -0.00138 D109 0.00091 0.00000 -0.00000 0.00002 0.00002 0.00093 D110 3.14131 0.00000 0.00000 0.00001 0.00001 3.14132 D111 -3.13943 -0.00000 0.00001 -0.00001 0.00000 -3.13943 D112 0.00097 -0.00000 0.00001 -0.00001 -0.00000 0.00097 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.002650 0.000006 NO RMS Displacement 0.000660 0.000004 NO Predicted change in Energy=-6.304669D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578524 5.333892 7.261144 2 9 0 -1.128462 7.967801 3.818904 3 9 0 3.874011 9.622107 3.825269 4 8 0 3.099706 5.642184 4.899382 5 1 0 3.279592 5.389181 3.972001 6 7 0 5.300650 7.393499 0.962002 7 7 0 4.424762 5.993616 2.493188 8 7 0 4.969431 7.071269 3.098486 9 7 0 2.035258 7.550093 8.474432 10 7 0 -0.328724 9.373548 15.482140 11 6 0 4.645397 6.235254 1.213115 12 6 0 5.482443 7.894237 2.169685 13 6 0 4.924457 7.193359 4.546588 14 6 0 3.516896 6.948271 5.054847 15 6 0 2.405095 8.022470 4.908627 16 6 0 1.045356 7.534536 4.562191 17 6 0 0.100693 8.394407 4.138117 18 6 0 0.337367 9.826513 4.265669 19 6 0 1.626337 10.191957 4.201828 20 6 0 2.654379 9.363242 4.344623 21 6 0 3.039736 7.601365 6.285932 22 6 0 2.257270 6.938227 7.349354 23 6 0 0.953277 5.546390 8.843739 24 6 0 1.296722 6.774020 9.340034 25 6 0 0.946958 7.315746 10.666609 26 6 0 0.337394 6.516957 11.642482 27 6 0 0.005700 7.041918 12.881181 28 6 0 0.286789 8.383944 13.162380 29 6 0 0.900782 9.190247 12.198483 30 6 0 1.227193 8.655636 10.961200 31 6 0 -0.054012 8.932659 14.447623 32 1 0 4.321604 5.551637 0.442017 33 1 0 5.959874 8.830598 2.419166 34 1 0 0.815598 6.481515 4.666812 35 1 0 -0.479169 10.461117 4.604195 36 1 0 3.661217 8.395376 6.688076 37 1 0 0.371599 4.766010 9.311737 38 1 0 0.126645 5.472212 11.440440 39 1 0 -0.465091 6.420972 13.634954 40 1 0 1.116752 10.228588 12.424082 41 1 0 1.702853 9.269598 10.205712 42 1 0 5.292533 8.181139 4.813835 43 1 0 5.569607 6.428695 4.988718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.110213 0.000000 3 F 5.955106 5.268918 0.000000 4 O 2.826121 4.945031 4.194407 0.000000 5 H 3.703397 5.109174 4.276976 0.977959 0.000000 6 N 7.601013 7.058696 3.898755 4.838824 4.142712 7 N 5.591933 6.040962 3.904320 2.769305 1.965616 8 N 5.643089 6.205406 2.869657 2.963340 2.539293 9 N 2.567532 5.644249 5.411929 4.189768 5.146823 10 N 9.356345 11.774837 12.393846 11.733371 12.703481 11 C 6.840820 6.567290 4.346166 4.040972 3.192604 12 C 6.907887 6.813911 2.883322 4.266195 3.791596 13 C 4.692728 6.145495 2.742728 2.420810 2.508144 14 C 3.351306 4.913893 2.964590 1.379884 1.913016 15 C 3.666880 3.698176 2.426977 2.479583 2.928519 16 C 3.522989 2.337878 3.591976 2.813370 3.153202 17 C 4.615630 1.339668 3.980333 4.141055 4.377713 18 C 5.540486 2.408954 3.569815 5.053782 5.332245 19 C 5.741297 3.561237 2.349162 4.832994 5.084557 20 C 5.089127 4.066143 1.350644 3.788449 4.040160 21 C 2.868381 4.857404 3.291546 2.400939 3.210228 22 C 1.744238 4.998728 4.715532 2.896859 3.853725 23 C 1.714846 5.953641 7.094166 4.491580 5.400952 24 C 2.544634 6.147317 6.720614 4.924550 5.887726 25 C 3.990465 7.184957 7.790435 6.379345 7.346469 26 C 4.704909 8.090863 9.124606 7.339278 8.292447 27 C 6.080784 9.179785 10.179919 8.674171 9.634489 28 C 6.767273 9.459210 10.078832 9.149147 10.118722 29 C 6.301438 8.708017 8.895915 8.408382 9.369196 30 C 4.984760 7.552127 7.672107 7.023734 7.983168 31 C 8.201327 10.726372 11.346326 10.580268 11.550229 32 H 7.353394 6.851600 5.311822 4.622698 3.684151 33 H 7.407289 7.276551 2.637127 4.949547 4.630179 34 H 2.937628 2.589858 4.463788 2.444527 2.783382 35 H 6.130409 2.693490 4.501204 6.009792 6.344485 36 H 3.746825 5.599642 3.121829 3.330884 4.069387 37 H 2.446240 6.532447 8.120954 5.261096 6.112082 38 H 4.426465 8.117331 9.447497 7.187031 8.107129 39 H 6.781117 9.959296 11.193971 9.467022 10.414408 40 H 7.129320 9.176123 9.050408 9.032625 9.976743 41 H 4.916881 7.106500 6.748944 6.577726 7.510186 42 H 5.281098 6.501121 2.250746 3.355905 3.543394 43 H 4.721362 6.971473 3.798229 2.593644 2.712650 6 7 8 9 10 6 N 0.000000 7 N 2.251973 0.000000 8 N 2.185886 1.350699 0.000000 9 N 8.192919 6.626284 6.143244 0.000000 10 N 15.698562 14.238415 13.664766 7.617176 0.000000 11 C 1.354233 1.321233 2.087713 7.827411 15.433595 12 C 1.319957 2.199023 1.342805 7.193841 14.600667 13 C 3.609825 2.430130 1.453936 4.889038 12.326209 14 C 4.486802 2.880571 2.439741 3.775050 11.375377 15 C 4.935149 3.745618 3.279820 3.615921 11.004470 16 C 5.575731 4.251541 4.213718 4.035565 11.158644 17 C 6.174874 5.212213 5.151324 4.822763 11.394296 18 C 6.439561 5.877039 5.514499 5.077264 11.245358 19 C 5.641668 5.326979 4.704502 5.040021 11.477696 20 C 4.724908 4.232782 3.487902 4.552598 11.530104 21 C 5.787847 4.346040 3.763581 2.408556 9.952759 22 C 7.089972 5.401173 5.044145 1.299796 8.874704 23 C 9.188756 7.251257 7.173750 2.306923 7.769108 24 C 9.306267 7.567890 7.248039 1.377313 6.864772 25 C 10.636733 8.980422 8.574180 2.458649 5.389921 26 C 11.809949 10.034443 9.734624 3.739873 4.831853 27 C 13.047104 11.337436 10.969987 4.878194 3.509035 28 C 13.227585 11.690516 11.177309 5.072406 2.596047 29 C 12.200231 10.808776 10.190875 4.224416 3.511081 30 C 10.870603 9.434937 8.850811 2.838875 4.834788 31 C 14.591209 13.099844 12.550007 6.477310 1.157616 32 H 2.149738 2.100783 3.128224 8.587252 16.199934 33 H 2.150153 3.226533 2.130185 7.328612 14.508017 34 H 5.888380 4.241315 4.479038 4.138527 11.253651 35 H 7.488802 6.961570 6.591318 5.456661 10.933213 36 H 6.039820 4.893725 4.043494 2.559163 9.706287 37 H 10.045761 8.026691 8.065902 3.349620 7.732640 38 H 11.843113 9.939768 9.777411 4.093603 5.635878 39 H 13.956836 12.175067 11.873251 5.844454 3.485456 40 H 12.526851 11.291615 10.572537 4.859806 3.488870 41 H 10.095052 8.810442 8.125014 2.462625 5.654980 42 H 3.931547 3.305100 2.068485 4.940449 12.117471 43 H 4.149413 2.779862 2.084728 5.089142 12.392513 11 12 13 14 15 11 C 0.000000 12 C 2.089952 0.000000 13 C 3.479639 2.540127 0.000000 14 C 4.067040 3.616958 1.516451 0.000000 15 C 4.676527 4.121689 2.676879 1.552864 0.000000 16 C 5.085739 5.053831 3.894107 2.587456 1.485594 17 C 5.819958 5.752228 4.987791 3.821275 2.458107 18 C 6.385480 5.882061 5.296584 4.360789 2.818415 19 C 5.805397 4.927340 4.470799 3.850111 2.410954 20 C 4.853329 3.858273 3.146813 2.660909 1.475775 21 C 5.493440 4.795422 2.596913 1.473018 1.573870 22 C 6.621990 6.176137 3.877431 2.617541 2.674806 23 C 8.504864 8.400519 6.078510 4.784675 4.870714 24 C 8.806288 8.377890 6.026062 4.829323 4.735450 25 C 10.208549 9.648989 7.300009 6.183162 5.981637 26 C 11.287602 10.867488 8.476460 7.327496 7.203247 27 C 12.582578 12.060568 9.678974 8.578389 8.383328 28 C 12.899585 12.168565 9.856842 8.844594 8.528911 29 C 11.976328 11.101713 8.872937 7.931080 7.534498 30 C 10.609785 9.796817 7.546871 6.560704 6.198548 31 C 14.300792 13.508457 11.217879 10.242725 9.892830 32 H 1.080169 3.133713 4.461635 4.886343 5.452397 33 H 3.149321 1.080256 2.877249 4.056860 4.414402 34 H 5.162947 5.478217 4.171797 2.768654 2.226998 35 H 7.457782 6.932281 6.315119 5.339636 3.789281 36 H 5.967407 4.897332 2.761628 2.186865 2.209829 37 H 9.274250 9.322845 7.023331 5.725056 5.841833 38 H 11.207119 10.977142 8.573595 7.378912 7.372905 39 H 13.433304 12.999848 10.594442 9.473779 9.324781 40 H 12.413051 11.386883 9.261001 8.415865 7.937811 41 H 9.936429 8.986359 6.834851 5.933862 5.487037 42 H 4.143723 2.666441 1.087479 2.175072 2.893348 43 H 3.891884 3.178420 1.093805 2.118479 3.544104 16 17 18 19 20 16 C 0.000000 17 C 1.345958 0.000000 18 C 2.417091 1.457125 0.000000 19 C 2.743954 2.358566 1.341293 0.000000 20 C 2.445497 2.739087 2.364191 1.328168 0.000000 21 C 2.636912 3.725587 4.041725 3.612804 2.649790 22 C 3.097192 4.133199 4.640834 4.570750 3.881598 23 C 4.721531 5.566056 6.297421 6.601639 6.140370 24 C 4.844518 5.578179 5.998937 6.179975 5.788042 25 C 6.109130 6.670899 6.902723 7.108273 6.861125 26 C 7.187990 7.739273 8.085204 8.398234 8.168752 27 C 8.398164 8.847566 9.060409 9.374453 9.234547 28 C 8.675262 9.026188 9.013048 9.238766 9.182448 29 C 7.815065 8.138981 7.978208 8.091745 8.049108 30 C 6.499019 6.920384 6.855135 6.943249 6.805634 31 C 10.044159 10.324707 10.228604 10.458763 10.468591 32 H 5.625080 6.289561 6.983482 6.552344 5.704235 33 H 5.515870 6.121688 6.001167 4.879624 3.862304 34 H 1.082862 2.109446 3.402739 3.826341 3.433551 35 H 3.300123 2.196534 1.088142 2.160439 3.330440 36 H 3.478960 4.379455 4.354789 3.681015 2.728051 37 H 5.538671 6.324951 7.146514 7.558203 7.142678 38 H 7.239303 7.865355 8.395336 8.770551 8.478217 39 H 9.264799 9.716196 10.001257 10.371994 10.232218 40 H 8.310977 8.547153 8.205413 8.238111 8.269872 41 H 5.940713 6.336291 6.120360 6.074802 5.938563 42 H 4.303480 5.239970 5.249896 4.225984 2.928717 43 H 4.676929 5.873378 6.280470 5.507333 4.186284 21 22 23 24 25 21 C 0.000000 22 C 1.477454 0.000000 23 C 3.888265 2.422972 0.000000 24 C 3.612497 2.216398 1.367968 0.000000 25 C 4.863294 3.586589 2.540377 1.474993 0.000000 26 C 6.096821 4.721688 3.025603 2.507521 1.400700 27 C 7.281186 5.973393 4.408565 3.778655 2.421833 28 C 7.448268 6.305883 5.210238 4.268742 2.793876 29 C 6.485208 5.515950 4.953257 3.763729 2.421265 30 C 5.123957 4.129890 3.771748 2.484652 1.400222 31 C 8.829316 7.726914 6.624573 5.707160 4.232306 32 H 6.324232 7.341349 9.051773 9.477280 10.910665 33 H 4.999010 6.449581 8.782207 8.594935 9.769566 34 H 2.970253 3.079454 4.282539 4.707021 6.058941 35 H 4.836229 5.237820 6.646817 6.259125 6.977110 36 H 1.085547 2.128765 4.482916 3.905446 4.935740 37 H 4.930891 3.482130 1.079984 2.211053 2.944124 38 H 6.291926 4.840014 2.726110 2.734134 2.161097 39 H 8.227105 6.869321 5.072711 4.655638 3.406695 40 H 6.948169 6.154682 5.896486 4.634413 3.406198 41 H 4.464856 3.728465 4.034738 2.672499 2.145074 42 H 2.752872 4.145661 6.481602 6.199432 7.340838 43 H 3.075413 4.099244 6.078664 6.108252 7.375242 26 27 28 29 30 26 C 0.000000 27 C 1.385633 0.000000 28 C 2.407964 1.399685 0.000000 29 C 2.788014 2.425400 1.398646 0.000000 30 C 2.414505 2.789706 2.409018 1.386802 0.000000 31 C 3.722584 2.456055 1.438431 2.456952 3.724697 32 H 11.927120 13.250689 13.642190 12.773253 11.395763 33 H 11.046935 12.169853 12.157304 11.016297 9.767048 34 H 6.992133 8.273201 8.722016 8.004409 6.671997 35 H 8.109295 8.968530 8.839903 7.822570 6.825170 36 H 6.254790 7.317732 7.300925 6.214210 4.924611 37 H 2.915365 4.249066 5.284324 5.309162 4.310680 38 H 1.084771 2.134090 3.386577 3.872686 3.402215 39 H 2.150148 1.084155 2.154509 3.405575 3.873823 40 H 3.872273 3.405619 2.153285 1.084292 2.150906 41 H 3.392023 3.873115 3.395807 2.149593 1.083496 42 H 8.599612 9.712389 9.736365 8.650942 7.385272 43 H 8.465012 9.675953 9.926728 9.022461 7.712741 31 32 33 34 35 31 C 0.000000 32 H 15.057700 0.000000 33 H 13.448458 4.164689 0.000000 34 H 10.120702 5.568270 6.085530 0.000000 35 H 9.970458 8.029579 6.992440 4.185401 0.000000 36 H 8.619870 6.894652 4.867940 3.980694 5.074707 37 H 6.627173 9.741236 9.759981 4.971461 7.437675 38 H 4.588080 11.771546 11.255607 6.882978 8.484717 39 H 2.671702 14.061357 13.148398 9.059327 9.893310 40 H 2.672983 13.255747 11.203059 8.620121 7.984464 41 H 4.603684 10.770833 8.885114 6.264188 6.128453 42 H 11.043559 5.193244 2.569354 4.790959 6.209251 43 H 11.285646 4.795751 3.538932 4.765188 7.279834 36 37 38 39 40 36 H 0.000000 37 H 5.556751 0.000000 38 H 6.604774 2.256124 0.000000 39 H 8.317680 4.704163 2.462964 0.000000 40 H 6.537333 6.331010 4.956911 4.297252 0.000000 41 H 4.119856 4.780557 4.292915 4.957252 2.486833 42 H 2.493967 7.490649 8.828169 10.679914 8.918803 43 H 3.224532 6.962205 8.495022 10.543957 9.463178 41 42 43 41 H 0.000000 42 H 6.568324 0.000000 43 H 7.087986 1.782811 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252965 0.0636584 0.0617094 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4318234417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000469 -0.000028 -0.000005 Rot= 1.000000 0.000000 0.000009 -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 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2777 156. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2875 1788. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262765 A.U. after 7 cycles NFock= 7 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 -0.000009846 -0.000000525 -0.000009439 2 9 -0.000025131 -0.000021189 -0.000004572 3 9 -0.000021412 0.000003947 0.000011007 4 8 0.000015787 0.000022674 -0.000021729 5 1 -0.000003648 -0.000004341 0.000012777 6 7 -0.000006044 0.000010030 -0.000027641 7 7 0.000004920 0.000014255 0.000019674 8 7 -0.000005533 -0.000032136 -0.000017255 9 7 -0.000013927 -0.000005001 0.000007924 10 7 0.000012089 -0.000005484 -0.000004083 11 6 0.000007463 0.000006588 0.000020575 12 6 -0.000001258 -0.000010156 0.000028019 13 6 -0.000022550 0.000009735 -0.000001928 14 6 0.000034578 -0.000012519 -0.000013883 15 6 -0.000034015 0.000009747 0.000027830 16 6 -0.000017386 -0.000000063 -0.000005925 17 6 0.000041458 0.000022858 0.000005947 18 6 -0.000006234 -0.000015469 -0.000002422 19 6 -0.000003850 -0.000002018 -0.000011247 20 6 0.000024635 0.000011642 -0.000009465 21 6 -0.000007217 -0.000008742 -0.000002360 22 6 0.000006081 -0.000018486 0.000008864 23 6 0.000022691 0.000020112 0.000002064 24 6 0.000001629 0.000006237 -0.000007920 25 6 0.000003296 0.000018881 0.000008519 26 6 0.000011301 0.000006764 -0.000023087 27 6 0.000001809 0.000022268 0.000015780 28 6 0.000014541 -0.000020719 -0.000020091 29 6 -0.000008956 0.000001344 0.000024914 30 6 -0.000007602 -0.000042965 -0.000020908 31 6 -0.000029666 0.000014086 0.000026312 32 1 0.000000269 -0.000000977 -0.000010126 33 1 0.000000216 0.000011381 -0.000000566 34 1 -0.000001514 -0.000006575 -0.000000046 35 1 0.000002511 0.000003659 0.000005143 36 1 0.000005621 0.000011023 -0.000000629 37 1 -0.000000149 -0.000009181 -0.000000269 38 1 0.000003487 -0.000008458 -0.000001908 39 1 0.000001240 -0.000001174 0.000003739 40 1 -0.000001702 0.000000030 0.000002069 41 1 0.000003580 0.000003194 -0.000009748 42 1 -0.000001630 0.000004548 0.000001788 43 1 0.000010066 -0.000008823 -0.000005697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042965 RMS 0.000014342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029647 RMS 0.000007540 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.26D-08 DEPred=-6.30D-08 R= 9.92D-01 Trust test= 9.92D-01 RLast= 3.33D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00173 0.00706 0.01052 0.01101 0.01183 Eigenvalues --- 0.01440 0.01464 0.01666 0.01722 0.01787 Eigenvalues --- 0.01856 0.01867 0.01920 0.02040 0.02091 Eigenvalues --- 0.02095 0.02145 0.02152 0.02181 0.02182 Eigenvalues --- 0.02204 0.02206 0.02213 0.02264 0.02330 Eigenvalues --- 0.02379 0.02435 0.02439 0.02521 0.02560 Eigenvalues --- 0.02567 0.02658 0.02923 0.03327 0.03605 Eigenvalues --- 0.04591 0.05121 0.05729 0.05936 0.06794 Eigenvalues --- 0.07322 0.09205 0.09218 0.11163 0.12956 Eigenvalues --- 0.13607 0.15678 0.15804 0.15954 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16025 0.16173 Eigenvalues --- 0.16544 0.17620 0.17799 0.20311 0.21115 Eigenvalues --- 0.21986 0.22406 0.22926 0.23233 0.23268 Eigenvalues --- 0.23775 0.24180 0.24472 0.24579 0.24659 Eigenvalues --- 0.24999 0.25084 0.25592 0.25816 0.26958 Eigenvalues --- 0.29388 0.30054 0.30550 0.31610 0.32723 Eigenvalues --- 0.33252 0.33423 0.34309 0.34440 0.34966 Eigenvalues --- 0.35009 0.35141 0.35199 0.35303 0.35396 Eigenvalues --- 0.35425 0.35451 0.35601 0.35684 0.35836 Eigenvalues --- 0.35920 0.35989 0.37078 0.40241 0.41720 Eigenvalues --- 0.42185 0.42503 0.43972 0.45724 0.46276 Eigenvalues --- 0.46779 0.47686 0.48226 0.48634 0.49570 Eigenvalues --- 0.50509 0.51734 0.51892 0.53340 0.54610 Eigenvalues --- 0.55259 0.56605 0.58239 0.60489 0.62009 Eigenvalues --- 0.64174 0.65973 1.29899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.03771185D-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: 1.13046 0.45248 -0.28061 -0.30232 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058464 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29613 -0.00000 0.00007 -0.00004 0.00004 3.29617 R2 3.24059 0.00000 -0.00001 0.00001 -0.00000 3.24058 R3 2.53161 0.00003 -0.00007 0.00007 0.00000 2.53161 R4 2.55235 -0.00002 0.00005 -0.00005 -0.00000 2.55235 R5 1.84807 -0.00001 -0.00005 -0.00003 -0.00008 1.84800 R6 2.60760 -0.00002 0.00009 -0.00006 0.00002 2.60762 R7 2.55913 0.00000 0.00003 0.00000 0.00003 2.55916 R8 2.49436 0.00001 -0.00003 0.00004 0.00001 2.49437 R9 2.55245 -0.00002 0.00005 -0.00006 -0.00001 2.55244 R10 2.49677 0.00000 -0.00003 0.00002 -0.00001 2.49676 R11 2.53753 -0.00001 0.00002 -0.00003 -0.00001 2.53752 R12 2.74754 -0.00001 -0.00000 -0.00001 -0.00001 2.74753 R13 2.45626 0.00000 -0.00002 0.00001 -0.00001 2.45625 R14 2.60274 -0.00002 0.00005 -0.00006 -0.00001 2.60274 R15 2.18758 -0.00001 0.00001 -0.00001 0.00000 2.18758 R16 2.04122 0.00001 -0.00002 0.00003 0.00000 2.04123 R17 2.04139 0.00001 -0.00002 0.00002 0.00000 2.04139 R18 2.86568 -0.00002 0.00005 -0.00006 -0.00001 2.86567 R19 2.05504 0.00000 -0.00002 0.00001 -0.00001 2.05503 R20 2.06699 0.00001 -0.00004 0.00004 -0.00000 2.06699 R21 2.93449 0.00002 -0.00004 0.00011 0.00008 2.93456 R22 2.78360 0.00001 -0.00003 0.00001 -0.00002 2.78358 R23 2.80736 0.00001 -0.00006 0.00002 -0.00004 2.80733 R24 2.78881 0.00001 0.00000 0.00001 0.00001 2.78882 R25 2.97418 -0.00000 -0.00006 0.00002 -0.00004 2.97414 R26 2.54349 -0.00001 0.00002 -0.00002 0.00000 2.54349 R27 2.04631 0.00001 -0.00001 0.00001 0.00000 2.04631 R28 2.75357 -0.00001 0.00000 -0.00003 -0.00003 2.75354 R29 2.53468 -0.00000 0.00003 0.00001 0.00003 2.53471 R30 2.05629 0.00000 -0.00000 0.00000 -0.00000 2.05629 R31 2.50987 -0.00000 -0.00001 0.00002 0.00001 2.50988 R32 2.79198 0.00000 0.00002 -0.00001 0.00001 2.79199 R33 2.05139 0.00001 -0.00002 0.00003 0.00001 2.05139 R34 2.58509 -0.00001 0.00001 -0.00001 -0.00000 2.58508 R35 2.04087 0.00001 -0.00002 0.00002 -0.00000 2.04087 R36 2.78733 -0.00000 -0.00001 0.00000 -0.00000 2.78733 R37 2.64694 -0.00001 0.00002 -0.00002 -0.00001 2.64693 R38 2.64604 -0.00003 0.00005 -0.00007 -0.00002 2.64602 R39 2.61847 0.00002 -0.00002 0.00005 0.00003 2.61850 R40 2.04992 0.00001 -0.00002 0.00002 -0.00000 2.04992 R41 2.64502 -0.00002 0.00002 -0.00003 -0.00002 2.64500 R42 2.04876 0.00000 -0.00001 0.00001 -0.00001 2.04875 R43 2.64306 -0.00001 0.00002 -0.00002 0.00000 2.64306 R44 2.71824 0.00003 -0.00006 0.00008 0.00001 2.71825 R45 2.62068 0.00003 -0.00005 0.00007 0.00002 2.62070 R46 2.04902 0.00000 -0.00001 0.00000 -0.00001 2.04901 R47 2.04751 0.00001 -0.00002 0.00003 0.00001 2.04752 A1 1.55203 -0.00001 0.00001 -0.00004 -0.00003 1.55199 A2 1.87140 0.00002 -0.00005 0.00009 0.00004 1.87144 A3 1.79409 -0.00002 -0.00000 -0.00004 -0.00005 1.79404 A4 1.79355 -0.00001 -0.00001 -0.00001 -0.00002 1.79354 A5 1.91035 0.00001 -0.00002 0.00002 0.00001 1.91036 A6 2.09539 0.00000 -0.00011 0.00008 -0.00003 2.09536 A7 2.27741 -0.00002 0.00012 -0.00011 0.00002 2.27743 A8 1.95016 0.00000 -0.00001 -0.00000 -0.00001 1.95015 A9 2.00080 0.00001 0.00001 0.00002 0.00003 2.00083 A10 2.15791 -0.00001 0.00002 -0.00004 -0.00002 2.15788 A11 2.12448 0.00000 -0.00003 0.00002 -0.00001 2.12447 A12 1.92595 0.00000 0.00001 0.00001 0.00002 1.92597 A13 2.21555 -0.00000 0.00003 -0.00002 0.00001 2.21556 A14 2.14164 0.00000 -0.00004 0.00001 -0.00004 2.14160 A15 1.92726 -0.00001 -0.00004 0.00002 -0.00002 1.92724 A16 1.88659 0.00001 0.00003 0.00000 0.00003 1.88662 A17 1.90249 -0.00001 0.00004 -0.00008 -0.00004 1.90245 A18 1.95908 -0.00000 0.00007 -0.00006 0.00001 1.95909 A19 1.87445 0.00001 -0.00010 0.00009 -0.00001 1.87444 A20 1.91349 0.00000 -0.00001 0.00003 0.00001 1.91350 A21 1.97778 -0.00001 -0.00010 0.00003 -0.00006 1.97772 A22 2.01273 -0.00000 -0.00001 0.00001 0.00000 2.01273 A23 1.99971 0.00000 0.00002 -0.00003 -0.00001 1.99970 A24 2.11905 0.00001 0.00006 -0.00002 0.00004 2.11909 A25 2.10497 0.00001 0.00010 -0.00001 0.00009 2.10506 A26 2.03764 0.00000 -0.00008 -0.00001 -0.00008 2.03756 A27 2.14542 -0.00000 -0.00004 -0.00004 -0.00008 2.14534 A28 1.94323 -0.00000 0.00003 0.00001 0.00004 1.94327 A29 2.07747 0.00000 0.00003 0.00005 0.00008 2.07754 A30 2.10530 -0.00000 0.00004 -0.00001 0.00002 2.10533 A31 2.10138 -0.00000 0.00008 -0.00004 0.00003 2.10142 A32 2.08411 0.00000 -0.00004 0.00003 -0.00001 2.08409 A33 2.09760 0.00000 -0.00003 0.00001 -0.00002 2.09758 A34 2.11249 -0.00002 0.00005 -0.00008 -0.00003 2.11247 A35 2.07471 0.00001 0.00003 0.00002 0.00004 2.07475 A36 2.07865 0.00001 -0.00010 0.00006 -0.00003 2.07862 A37 2.00391 0.00000 0.00005 0.00001 0.00006 2.00397 A38 2.06978 0.00001 -0.00007 0.00005 -0.00002 2.06976 A39 2.18589 -0.00001 0.00002 -0.00007 -0.00005 2.18584 A40 2.17574 0.00000 -0.00005 -0.00003 -0.00008 2.17566 A41 2.06419 0.00001 -0.00008 0.00003 -0.00006 2.06413 A42 2.13888 -0.00001 0.00002 -0.00004 -0.00001 2.13887 A43 2.06828 -0.00000 0.00008 0.00002 0.00009 2.06837 A44 2.18231 0.00000 0.00004 0.00001 0.00005 2.18235 A45 2.03583 -0.00000 -0.00004 -0.00000 -0.00004 2.03579 A46 2.13697 -0.00001 -0.00004 0.00000 -0.00003 2.13694 A47 1.93835 -0.00000 0.00001 -0.00006 -0.00005 1.93831 A48 1.94428 0.00000 0.00001 0.00001 0.00002 1.94429 A49 1.99357 0.00000 -0.00001 0.00003 0.00002 1.99359 A50 2.19263 0.00001 -0.00003 0.00002 -0.00001 2.19262 A51 2.09692 -0.00001 0.00004 -0.00005 -0.00001 2.09691 A52 1.93316 0.00001 -0.00001 0.00004 0.00003 1.93319 A53 2.10221 -0.00001 0.00008 -0.00008 0.00000 2.10222 A54 2.24780 -0.00000 -0.00007 0.00003 -0.00004 2.24777 A55 1.99575 -0.00001 0.00002 -0.00002 -0.00001 1.99574 A56 2.07766 -0.00000 0.00000 -0.00001 -0.00000 2.07766 A57 2.20975 0.00001 -0.00002 0.00003 0.00001 2.20976 A58 2.11805 0.00000 -0.00002 0.00002 0.00000 2.11806 A59 2.08657 -0.00000 0.00001 -0.00001 -0.00000 2.08657 A60 2.07856 -0.00000 0.00001 -0.00001 -0.00000 2.07856 A61 2.10708 0.00000 -0.00001 0.00001 -0.00000 2.10708 A62 2.09904 -0.00000 0.00001 -0.00001 -0.00000 2.09904 A63 2.07702 0.00000 -0.00000 0.00001 0.00000 2.07702 A64 2.08838 0.00000 -0.00001 0.00001 -0.00000 2.08837 A65 2.10423 0.00000 -0.00001 0.00001 0.00000 2.10423 A66 2.09057 -0.00000 0.00002 -0.00002 0.00000 2.09057 A67 2.09722 -0.00001 0.00003 -0.00002 0.00000 2.09723 A68 2.09172 0.00000 -0.00001 0.00001 -0.00000 2.09172 A69 2.09424 0.00000 -0.00001 0.00001 -0.00000 2.09424 A70 2.08973 0.00000 -0.00001 0.00000 -0.00001 2.08972 A71 2.08991 -0.00000 0.00001 -0.00001 0.00000 2.08991 A72 2.10355 0.00000 -0.00000 0.00001 0.00001 2.10356 A73 2.10539 0.00000 -0.00000 0.00001 0.00001 2.10539 A74 2.07533 -0.00000 0.00001 -0.00003 -0.00001 2.07532 A75 2.10247 0.00000 -0.00001 0.00001 0.00000 2.10248 A76 3.14087 0.00001 -0.00011 0.00015 0.00004 3.14091 A77 3.14143 0.00002 0.00030 -0.00000 0.00030 3.14173 D1 0.01137 -0.00001 0.00015 -0.00032 -0.00018 0.01119 D2 3.14075 -0.00000 0.00005 -0.00012 -0.00007 3.14068 D3 -0.01270 0.00001 -0.00015 0.00032 0.00017 -0.01253 D4 3.12445 0.00000 -0.00011 0.00011 -0.00000 3.12445 D5 -0.87245 -0.00000 -0.00014 -0.00003 -0.00017 -0.87263 D6 1.68073 0.00000 -0.00020 0.00001 -0.00019 1.68054 D7 2.90129 -0.00000 -0.00021 -0.00002 -0.00023 2.90106 D8 -0.00781 0.00000 -0.00005 0.00013 0.00008 -0.00773 D9 3.13388 0.00000 -0.00002 0.00001 -0.00000 3.13387 D10 0.00724 -0.00000 0.00002 -0.00008 -0.00006 0.00718 D11 -3.12396 0.00000 -0.00004 0.00004 0.00000 -3.12396 D12 -0.00020 -0.00000 -0.00003 0.00006 0.00003 -0.00017 D13 3.13414 -0.00000 0.00015 -0.00008 0.00007 3.13420 D14 0.00507 -0.00000 0.00005 -0.00012 -0.00007 0.00500 D15 -3.13662 0.00000 0.00002 -0.00001 0.00001 -3.13661 D16 -0.00471 0.00000 0.00001 0.00001 0.00002 -0.00468 D17 3.12702 -0.00000 0.00007 -0.00011 -0.00004 3.12698 D18 -3.13804 0.00000 -0.00020 0.00018 -0.00002 -3.13806 D19 -0.00632 -0.00000 -0.00014 0.00006 -0.00008 -0.00640 D20 -0.86224 -0.00000 -0.00019 -0.00004 -0.00023 -0.86247 D21 -3.01143 -0.00000 -0.00028 0.00002 -0.00026 -3.01168 D22 1.19298 0.00000 -0.00030 0.00003 -0.00027 1.19271 D23 2.27035 -0.00000 0.00004 -0.00022 -0.00018 2.27017 D24 0.12117 -0.00000 -0.00005 -0.00016 -0.00021 0.12096 D25 -1.95761 -0.00000 -0.00008 -0.00014 -0.00022 -1.95783 D26 -0.00664 0.00001 -0.00010 0.00023 0.00013 -0.00651 D27 -3.13675 0.00000 -0.00001 0.00004 0.00003 -3.13672 D28 -0.00358 0.00000 -0.00002 0.00003 0.00001 -0.00357 D29 -3.13757 -0.00000 0.00006 -0.00005 0.00001 -3.13756 D30 1.18921 -0.00000 0.00032 -0.00011 0.00020 1.18942 D31 -1.32395 -0.00000 0.00041 -0.00017 0.00024 -1.32371 D32 -2.62665 -0.00000 0.00035 -0.00013 0.00022 -2.62644 D33 -2.98756 -0.00000 0.00038 -0.00014 0.00024 -2.98732 D34 0.78246 -0.00000 0.00047 -0.00019 0.00028 0.78274 D35 -0.52024 -0.00000 0.00041 -0.00016 0.00026 -0.51998 D36 -0.88318 0.00000 0.00035 -0.00009 0.00026 -0.88292 D37 2.88685 0.00000 0.00044 -0.00014 0.00030 2.88714 D38 1.58414 0.00000 0.00038 -0.00010 0.00027 1.58442 D39 -0.04554 -0.00000 -0.00006 -0.00010 -0.00016 -0.04570 D40 -2.56357 0.00000 0.00009 -0.00005 0.00004 -2.56353 D41 2.45600 -0.00000 -0.00018 -0.00004 -0.00022 2.45578 D42 -0.06202 -0.00000 -0.00003 0.00001 -0.00002 -0.06204 D43 0.07322 0.00000 -0.00003 0.00000 -0.00003 0.07319 D44 2.66067 0.00000 -0.00001 0.00003 0.00002 2.66069 D45 -2.38625 0.00000 -0.00003 0.00000 -0.00003 -2.38628 D46 0.20120 0.00000 -0.00000 0.00003 0.00002 0.20123 D47 -2.89199 0.00000 0.00042 0.00006 0.00049 -2.89150 D48 0.26432 0.00000 0.00043 -0.00001 0.00042 0.26474 D49 -0.30456 -0.00000 0.00028 -0.00000 0.00028 -0.30428 D50 2.85175 -0.00000 0.00028 -0.00008 0.00021 2.85196 D51 2.26779 0.00000 0.00044 0.00007 0.00051 2.26830 D52 -0.85908 0.00000 0.00044 -0.00000 0.00044 -0.85864 D53 0.10582 -0.00000 -0.00063 -0.00009 -0.00072 0.10510 D54 3.08699 -0.00000 -0.00052 -0.00005 -0.00056 3.08643 D55 -2.44159 -0.00000 -0.00046 -0.00004 -0.00050 -2.44209 D56 0.53958 -0.00000 -0.00035 0.00001 -0.00034 0.53924 D57 1.27957 -0.00001 -0.00062 -0.00014 -0.00076 1.27882 D58 -2.02244 -0.00001 -0.00050 -0.00009 -0.00060 -2.02304 D59 -0.19027 -0.00001 -0.00017 -0.00007 -0.00024 -0.19051 D60 -2.54772 -0.00000 -0.00015 -0.00002 -0.00017 -2.54789 D61 2.32840 -0.00000 0.00000 0.00002 0.00002 2.32842 D62 -0.02906 0.00000 0.00002 0.00008 0.00009 -0.02896 D63 3.13844 0.00000 -0.00006 0.00001 -0.00005 3.13839 D64 -0.20434 0.00000 -0.00017 0.00003 -0.00014 -0.20447 D65 -0.01799 0.00000 -0.00006 0.00009 0.00002 -0.01797 D66 2.92243 0.00000 -0.00018 0.00011 -0.00007 2.92236 D67 -2.82155 -0.00000 0.00004 -0.00006 -0.00002 -2.82157 D68 0.53949 0.00000 0.00003 0.00000 0.00004 0.53953 D69 0.51683 0.00000 0.00015 -0.00007 0.00008 0.51691 D70 -2.40532 0.00000 0.00014 -0.00000 0.00014 -2.40518 D71 -0.28341 -0.00000 -0.00026 0.00009 -0.00018 -0.28359 D72 2.62195 -0.00000 -0.00027 0.00004 -0.00023 2.62172 D73 2.71889 0.00000 0.00047 0.00001 0.00048 2.71936 D74 -0.25502 0.00000 0.00036 -0.00004 0.00031 -0.25471 D75 -0.14585 -0.00000 0.00040 -0.00010 0.00030 -0.14555 D76 2.98287 -0.00000 0.00029 0.00012 0.00041 2.98328 D77 1.17015 0.00000 0.00040 -0.00004 0.00036 1.17051 D78 -1.98432 0.00001 0.00030 0.00018 0.00047 -1.98385 D79 -2.75788 -0.00000 0.00039 -0.00012 0.00027 -2.75761 D80 0.37083 0.00000 0.00028 0.00010 0.00038 0.37121 D81 0.01208 -0.00001 0.00012 -0.00027 -0.00014 0.01194 D82 -3.13780 -0.00000 0.00005 -0.00019 -0.00014 -3.13794 D83 -3.12460 -0.00000 0.00009 -0.00004 0.00005 -3.12455 D84 0.00871 0.00000 0.00001 0.00004 0.00006 0.00876 D85 -3.00813 0.00000 0.00033 0.00014 0.00047 -3.00767 D86 0.13414 0.00000 0.00032 0.00014 0.00046 0.13460 D87 0.14209 0.00000 0.00041 0.00005 0.00046 0.14255 D88 -2.99882 0.00000 0.00040 0.00005 0.00046 -2.99836 D89 -3.13349 0.00000 0.00003 -0.00000 0.00003 -3.13346 D90 0.01834 0.00000 0.00004 0.00003 0.00007 0.01841 D91 0.00743 0.00000 0.00003 -0.00000 0.00003 0.00746 D92 -3.12393 0.00000 0.00004 0.00003 0.00007 -3.12386 D93 3.13495 0.00000 -0.00002 0.00000 -0.00002 3.13493 D94 -0.00546 0.00000 -0.00002 0.00001 -0.00002 -0.00548 D95 -0.00598 0.00000 -0.00003 0.00001 -0.00002 -0.00600 D96 3.13679 0.00000 -0.00003 0.00001 -0.00002 3.13677 D97 -0.00379 0.00000 -0.00001 -0.00000 -0.00002 -0.00381 D98 -3.14046 0.00000 -0.00001 0.00001 0.00000 -3.14045 D99 3.12769 -0.00000 -0.00002 -0.00004 -0.00006 3.12763 D100 -0.00897 -0.00000 -0.00002 -0.00002 -0.00004 -0.00901 D101 -0.00137 -0.00000 -0.00001 0.00001 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00001 -0.00001 -0.00001 -3.14003 D103 3.13533 -0.00000 -0.00002 -0.00000 -0.00002 3.13531 D104 -0.00332 -0.00000 -0.00001 -0.00002 -0.00003 -0.00335 D105 0.00280 0.00000 0.00002 -0.00001 0.00001 0.00281 D106 -3.14002 0.00000 0.00001 -0.00001 0.00001 -3.14001 D107 3.14144 0.00000 0.00001 0.00001 0.00002 3.14146 D108 -0.00138 0.00000 0.00001 0.00001 0.00002 -0.00136 D109 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D111 -3.13943 0.00000 0.00001 -0.00000 0.00000 -3.13942 D112 0.00097 0.00000 0.00001 -0.00001 0.00000 0.00097 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002725 0.000006 NO RMS Displacement 0.000585 0.000004 NO Predicted change in Energy=-3.791823D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578860 5.333551 7.261370 2 9 0 -1.128071 7.968043 3.818732 3 9 0 3.874728 9.622076 3.826357 4 8 0 3.099599 5.642024 4.899308 5 1 0 3.279136 5.389154 3.971867 6 7 0 5.299932 7.394057 0.961817 7 7 0 4.424293 5.993786 2.492838 8 7 0 4.969158 7.071244 3.098298 9 7 0 2.035400 7.549905 8.474523 10 7 0 -0.329234 9.373953 15.481848 11 6 0 4.644708 6.235747 1.212794 12 6 0 5.482022 7.894424 2.169616 13 6 0 4.924527 7.192902 4.546440 14 6 0 3.517004 6.948038 5.054901 15 6 0 2.405315 8.022452 4.908979 16 6 0 1.045560 7.534681 4.562455 17 6 0 0.101075 8.394590 4.138065 18 6 0 0.337894 9.826667 4.265518 19 6 0 1.626910 10.192038 4.201840 20 6 0 2.654821 9.363227 4.345068 21 6 0 3.040061 7.601027 6.286111 22 6 0 2.257566 6.937926 7.349540 23 6 0 0.953669 5.546107 8.843977 24 6 0 1.296902 6.773839 9.340158 25 6 0 0.946967 7.315684 10.666638 26 6 0 0.337937 6.516797 11.642759 27 6 0 0.006041 7.041886 12.881367 28 6 0 0.286409 8.384129 13.162207 29 6 0 0.899890 9.190533 12.198066 30 6 0 1.226495 8.655788 10.960882 31 6 0 -0.054613 8.932983 14.447339 32 1 0 4.320707 5.552359 0.441581 33 1 0 5.959528 8.830699 2.419283 34 1 0 0.815644 6.481706 4.667205 35 1 0 -0.478617 10.461371 4.603917 36 1 0 3.661718 8.394902 6.688262 37 1 0 0.372021 4.765741 9.312032 38 1 0 0.127801 5.471874 11.441006 39 1 0 -0.464332 6.420865 13.635333 40 1 0 1.115310 10.229043 12.423394 41 1 0 1.701764 9.269818 10.205198 42 1 0 5.292951 8.180477 4.813948 43 1 0 5.569540 6.427887 4.988162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.110751 0.000000 3 F 5.954979 5.269144 0.000000 4 O 2.826154 4.944816 4.194385 0.000000 5 H 3.703358 5.108580 4.277093 0.977917 0.000000 6 N 7.601081 7.057665 3.898828 4.838896 4.142903 7 N 5.592075 6.040234 3.904456 2.769412 1.965831 8 N 5.643127 6.204795 2.869598 2.963370 2.539434 9 N 2.567565 5.644357 5.411327 4.189832 5.146807 10 N 9.356385 11.774676 12.392955 11.733472 12.703488 11 C 6.840954 6.566333 4.346355 4.041070 3.192803 12 C 6.907873 6.813100 2.883222 4.266200 3.791727 13 C 4.692710 6.145270 2.742532 2.420765 2.508177 14 C 3.351340 4.913781 2.964416 1.379895 1.913025 15 C 3.667010 3.698163 2.426941 2.479630 2.928480 16 C 3.523284 2.337862 3.592109 2.813308 3.152926 17 C 4.616151 1.339669 3.980495 4.140926 4.377253 18 C 5.541049 2.408973 3.569863 5.053707 5.331853 19 C 5.741771 3.561297 2.349155 4.833002 5.084331 20 C 5.089283 4.066182 1.350644 3.788452 4.040087 21 C 2.868395 4.857569 3.291154 2.400930 3.210181 22 C 1.744258 4.999028 4.715156 2.896899 3.853696 23 C 1.714844 5.954201 7.093844 4.491618 5.400915 24 C 2.544659 6.147582 6.720092 4.924619 5.887712 25 C 3.990488 7.185066 7.789780 6.379425 7.346461 26 C 4.704947 8.091396 9.124022 7.339355 8.292455 27 C 6.080833 9.180159 10.179259 8.674271 9.634514 28 C 6.767298 9.459091 10.078027 9.149245 10.118726 29 C 6.301451 8.707488 8.895021 8.408479 9.369186 30 C 4.984758 7.551640 7.671264 7.023815 7.983142 31 C 8.201360 10.726169 11.345476 10.580377 11.550243 32 H 7.353580 6.850537 5.312081 4.622821 3.684349 33 H 7.407166 7.275760 2.636764 4.949481 4.630253 34 H 2.937763 2.589813 4.463961 2.444461 2.783156 35 H 6.131052 2.693508 4.501181 6.009742 6.344098 36 H 3.746815 5.599864 3.121190 3.330867 4.069359 37 H 2.446238 6.533097 8.120688 5.261149 6.112063 38 H 4.426518 8.118321 9.447037 7.187096 8.107144 39 H 6.781171 9.959918 11.193355 9.467119 10.414439 40 H 7.129321 9.175243 9.049411 9.032720 9.976721 41 H 4.916852 7.105599 6.747998 6.577789 7.510131 42 H 5.281036 6.501161 2.250533 3.355864 3.543448 43 H 4.721290 6.971201 3.798028 2.593470 2.712521 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.185902 1.350694 0.000000 9 N 8.192814 6.626376 6.143277 0.000000 10 N 15.698369 14.238537 13.664837 7.617169 0.000000 11 C 1.354248 1.321227 2.087689 7.827400 15.433546 12 C 1.319963 2.199020 1.342797 7.193730 14.600522 13 C 3.609836 2.430101 1.453929 4.889207 12.326481 14 C 4.486770 2.880614 2.439719 3.775077 11.375405 15 C 4.934954 3.745596 3.279734 3.615694 11.004085 16 C 5.575307 4.251295 4.213449 4.035379 11.158231 17 C 6.173956 5.211607 5.150786 4.822860 11.394110 18 C 6.438467 5.876396 5.513926 5.077489 11.245269 19 C 5.640703 5.326476 4.704018 5.040194 11.477559 20 C 4.724472 4.232602 3.487662 4.552386 11.529639 21 C 5.787742 4.346060 3.763541 2.408548 9.952738 22 C 7.089926 5.401265 5.044162 1.299793 8.874694 23 C 9.188763 7.251387 7.173774 2.306911 7.769143 24 C 9.306208 7.568015 7.248085 1.377309 6.864785 25 C 10.636635 8.980547 8.574238 2.458641 5.389936 26 C 11.809889 10.034585 9.734652 3.739841 4.831881 27 C 13.047029 11.337591 10.970043 4.878181 3.509053 28 C 13.227439 11.690647 11.177391 5.072404 2.596056 29 C 12.200040 10.808888 10.190982 4.224431 3.511070 30 C 10.870425 9.435037 8.850906 2.838888 4.834790 31 C 14.591050 13.099983 12.550103 6.477314 1.157618 32 H 2.149739 2.100773 3.128202 8.587257 16.199882 33 H 2.150166 3.226520 2.130158 7.328379 14.507731 34 H 5.888219 4.241260 4.478918 4.138178 11.253104 35 H 7.487652 6.960926 6.590759 5.456968 10.933169 36 H 6.039669 4.893716 4.043428 2.559230 9.706359 37 H 10.045816 8.026855 8.065947 3.349600 7.732660 38 H 11.843104 9.939916 9.777398 4.093552 5.635912 39 H 13.956785 12.175230 11.873286 5.844429 3.485485 40 H 12.526610 11.291710 10.572666 4.859829 3.488843 41 H 10.094820 8.810508 8.125124 2.462652 5.654983 42 H 3.931592 3.305107 2.068500 4.940553 12.117650 43 H 4.149412 2.779690 2.084695 5.089576 12.393236 11 12 13 14 15 11 C 0.000000 12 C 2.089931 0.000000 13 C 3.479603 2.540124 0.000000 14 C 4.067046 3.616879 1.516447 0.000000 15 C 4.676428 4.121484 2.676942 1.552904 0.000000 16 C 5.085403 5.053443 3.894028 2.587410 1.485574 17 C 5.819142 5.751483 4.987637 3.821214 2.458113 18 C 6.384550 5.881193 5.296494 4.360777 2.818415 19 C 5.804630 4.926546 4.470777 3.850156 2.411029 20 C 4.853032 3.857855 3.146813 2.660895 1.475780 21 C 5.493398 4.795288 2.596966 1.473006 1.573847 22 C 6.622020 6.176053 3.877508 2.617567 2.674765 23 C 8.504959 8.400457 6.078525 4.784683 4.870705 24 C 8.806327 8.377805 6.026194 4.829350 4.735289 25 C 10.208561 9.648889 7.300198 6.183191 5.981383 26 C 11.287667 10.867378 8.476536 7.327503 7.203113 27 C 12.582634 12.060464 9.679117 8.578416 8.383137 28 C 12.899565 12.168453 9.857109 8.844631 8.528560 29 C 11.976252 11.101606 8.873309 7.931133 7.534024 30 C 10.609712 9.796711 7.547221 6.560750 6.198085 31 C 14.300765 13.508347 11.218178 10.242770 9.892453 32 H 1.080170 3.133692 4.461598 4.886368 5.452315 33 H 3.149308 1.080257 2.877221 4.056700 4.414100 34 H 5.162865 5.478030 4.171727 2.768596 2.226972 35 H 7.456813 6.931396 6.315074 5.339652 3.789255 36 H 5.967324 4.897157 2.761683 2.186829 2.209777 37 H 9.274396 9.322815 7.023339 5.725076 5.841860 38 H 11.207242 10.977027 8.573538 7.378895 7.372916 39 H 13.433392 12.999738 10.594518 9.473793 9.324656 40 H 12.412921 11.386773 9.261463 8.415926 7.937228 41 H 9.936289 8.986248 6.835300 5.933913 5.486424 42 H 4.143730 2.666471 1.087474 2.175074 2.893518 43 H 3.891739 3.178458 1.093804 2.118470 3.544183 16 17 18 19 20 16 C 0.000000 17 C 1.345958 0.000000 18 C 2.417057 1.457111 0.000000 19 C 2.744003 2.358613 1.341310 0.000000 20 C 2.445518 2.739111 2.364161 1.328172 0.000000 21 C 2.636935 3.725787 4.042026 3.613103 2.649794 22 C 3.097244 4.133510 4.641246 4.571104 3.881592 23 C 4.721685 5.566542 6.297989 6.602073 6.140400 24 C 4.844430 5.578406 5.999285 6.180235 5.787901 25 C 6.108906 6.670971 6.902923 7.108400 6.860864 26 C 7.188012 7.739680 8.085723 8.398579 8.168623 27 C 8.398079 8.847834 9.060793 9.374692 9.234341 28 C 8.674883 9.026051 9.013026 9.238704 9.182044 29 C 7.814450 8.138505 7.977834 8.091428 8.048552 30 C 6.498421 6.919944 6.854813 6.942985 6.805114 31 C 10.043733 10.324498 10.228500 10.458633 10.468143 32 H 5.624749 6.288686 6.982479 6.551543 5.703956 33 H 5.515426 6.120938 6.000276 4.878764 3.861778 34 H 1.082863 2.109437 3.402700 3.826392 3.433585 35 H 3.300052 2.196507 1.088141 2.160428 3.330368 36 H 3.478982 4.379690 4.355163 3.681363 2.728012 37 H 5.538878 6.325496 7.147128 7.558671 7.142744 38 H 7.239608 7.866126 8.396189 8.771135 8.478254 39 H 9.264852 9.716655 10.001824 10.372359 10.232089 40 H 8.310163 8.546378 8.204707 8.237540 8.269165 41 H 5.939853 6.335483 6.119643 6.074241 5.937859 42 H 4.303560 5.240061 5.250077 4.226217 2.928904 43 H 4.676817 5.873219 6.280450 5.507401 4.186333 21 22 23 24 25 21 C 0.000000 22 C 1.477459 0.000000 23 C 3.888240 2.422942 0.000000 24 C 3.612485 2.216384 1.367966 0.000000 25 C 4.863279 3.586574 2.540382 1.474992 0.000000 26 C 6.096778 4.721657 3.025647 2.507520 1.400696 27 C 7.281162 5.973380 4.408613 3.778668 2.421844 28 C 7.448257 6.305874 5.210250 4.268745 2.793881 29 C 6.485220 5.515952 4.953246 3.763730 2.421270 30 C 5.123966 4.129884 3.771715 2.484640 1.400212 31 C 8.829313 7.726912 6.624593 5.707170 4.232318 32 H 6.324210 7.341407 9.051920 9.477346 10.910694 33 H 4.998774 6.449384 8.782019 8.594723 9.769335 34 H 2.970146 3.079318 4.282502 4.706744 6.058545 35 H 4.836573 5.238302 6.647508 6.259579 6.977408 36 H 1.085550 2.128782 4.482886 3.905477 4.935794 37 H 4.930871 3.482102 1.079982 2.211031 2.944102 38 H 6.291860 4.839969 2.726193 2.734131 2.161090 39 H 8.227066 6.869299 5.072772 4.655649 3.406701 40 H 6.948192 6.154689 5.896460 4.634409 3.406199 41 H 4.464880 3.728461 4.034674 2.672474 2.145061 42 H 2.752914 4.145688 6.481543 6.199485 7.340942 43 H 3.075581 4.099442 6.078743 6.108600 7.375735 26 27 28 29 30 26 C 0.000000 27 C 1.385649 0.000000 28 C 2.407968 1.399676 0.000000 29 C 2.788014 2.425396 1.398647 0.000000 30 C 2.414493 2.789704 2.409023 1.386812 0.000000 31 C 3.722597 2.456053 1.438438 2.456957 3.724710 32 H 11.927237 13.250785 13.642170 12.773146 11.395662 33 H 11.046671 12.169595 12.157060 11.016080 9.766837 34 H 6.991980 8.272951 8.721488 8.003669 6.671267 35 H 8.109976 8.969054 8.839939 7.822174 6.824847 36 H 6.254746 7.317730 7.301013 6.214392 4.924800 37 H 2.915416 4.249110 5.284308 5.309108 4.310604 38 H 1.084769 2.134104 3.386579 3.872684 3.402199 39 H 2.150161 1.084151 2.154500 3.405569 3.873819 40 H 3.872270 3.405610 2.153283 1.084288 2.150915 41 H 3.392010 3.873117 3.395817 2.149607 1.083499 42 H 8.599573 9.712417 9.736547 8.651266 7.385579 43 H 8.465296 9.676373 9.927405 9.023335 7.713557 31 32 33 34 35 31 C 0.000000 32 H 15.057667 0.000000 33 H 13.448215 4.164679 0.000000 34 H 10.120135 5.568218 6.085266 0.000000 35 H 9.970392 8.028509 6.991526 4.185313 0.000000 36 H 8.619973 6.894588 4.867651 3.980594 5.075151 37 H 6.627165 9.741447 9.759821 4.971494 7.438422 38 H 4.588092 11.771759 11.255320 6.883115 8.485788 39 H 2.671697 14.061508 13.148120 9.059214 9.894057 40 H 2.672984 13.255557 11.202859 8.619211 7.983658 41 H 4.603702 10.770636 8.884923 6.263238 6.127660 42 H 11.043773 5.193251 2.569345 4.790995 6.209475 43 H 11.286392 4.795575 3.539030 4.765023 7.279893 36 37 38 39 40 36 H 0.000000 37 H 5.556715 0.000000 38 H 6.604638 2.256280 0.000000 39 H 8.317627 4.704238 2.462981 0.000000 40 H 6.537585 6.330934 4.956905 4.297242 0.000000 41 H 4.120163 4.780448 4.292896 4.957251 2.486852 42 H 2.493983 7.490576 8.827978 10.679858 8.919248 43 H 3.224791 6.962240 8.495039 10.544251 9.464229 41 42 43 41 H 0.000000 42 H 6.568780 0.000000 43 H 7.088987 1.782813 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253160 0.0636597 0.0617100 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4425136989 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000046 0.000169 -0.000110 Rot= 1.000000 -0.000004 0.000007 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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2403 2009. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2237 2146. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262768 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 0.000007504 0.000008037 0.000000387 2 9 -0.000024177 -0.000017681 -0.000004937 3 9 -0.000018557 0.000007623 0.000005347 4 8 0.000002598 0.000037183 0.000009845 5 1 0.000006011 -0.000010803 -0.000017509 6 7 -0.000004639 -0.000007142 -0.000007409 7 7 0.000011011 0.000011175 0.000016215 8 7 -0.000006056 -0.000032926 -0.000011405 9 7 -0.000006657 -0.000009972 0.000006608 10 7 0.000002827 -0.000006152 -0.000012431 11 6 -0.000003264 0.000012140 0.000002067 12 6 0.000000355 0.000005661 0.000023338 13 6 -0.000019356 0.000013310 0.000000874 14 6 0.000032349 -0.000027789 -0.000012761 15 6 -0.000033386 0.000013600 0.000017898 16 6 -0.000011050 -0.000005880 -0.000005189 17 6 0.000039567 0.000027579 0.000009200 18 6 -0.000004696 -0.000020401 -0.000005200 19 6 -0.000010396 -0.000003934 -0.000001036 20 6 0.000024398 0.000006673 -0.000009506 21 6 -0.000006688 -0.000003073 0.000001161 22 6 -0.000001937 -0.000015948 -0.000004062 23 6 0.000004691 0.000019649 0.000004595 24 6 0.000006789 0.000002146 -0.000007609 25 6 0.000002078 0.000011672 0.000010150 26 6 0.000008321 0.000009500 -0.000010460 27 6 0.000004693 0.000013682 0.000001167 28 6 0.000004764 -0.000012704 -0.000019127 29 6 -0.000008349 -0.000005140 0.000016153 30 6 -0.000005611 -0.000030428 -0.000013964 31 6 -0.000009103 0.000012095 0.000034144 32 1 0.000000804 -0.000001298 -0.000010000 33 1 0.000001164 0.000010591 -0.000003498 34 1 -0.000002315 -0.000006441 0.000000279 35 1 0.000000055 0.000005932 0.000002222 36 1 0.000004423 0.000010504 0.000000369 37 1 -0.000001936 -0.000010522 -0.000000016 38 1 0.000002348 -0.000009936 -0.000002502 39 1 0.000000039 -0.000002722 0.000004713 40 1 -0.000001187 0.000002722 0.000001981 41 1 0.000003173 0.000003479 -0.000007550 42 1 0.000000505 0.000003708 0.000000100 43 1 0.000008892 -0.000007772 -0.000002642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039567 RMS 0.000012606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027547 RMS 0.000006401 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.35D-08 DEPred=-3.79D-08 R= 8.83D-01 Trust test= 8.83D-01 RLast= 2.61D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00694 0.01054 0.01101 0.01189 Eigenvalues --- 0.01442 0.01460 0.01663 0.01721 0.01787 Eigenvalues --- 0.01863 0.01867 0.01960 0.02049 0.02092 Eigenvalues --- 0.02095 0.02146 0.02152 0.02181 0.02182 Eigenvalues --- 0.02206 0.02212 0.02213 0.02323 0.02377 Eigenvalues --- 0.02400 0.02429 0.02478 0.02532 0.02558 Eigenvalues --- 0.02569 0.02659 0.02939 0.03519 0.04350 Eigenvalues --- 0.04806 0.05088 0.05733 0.05899 0.06913 Eigenvalues --- 0.07323 0.09171 0.09217 0.11204 0.12855 Eigenvalues --- 0.13502 0.15551 0.15813 0.15969 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16053 0.16198 Eigenvalues --- 0.16367 0.17719 0.17832 0.20320 0.21129 Eigenvalues --- 0.21979 0.22385 0.22944 0.23205 0.23267 Eigenvalues --- 0.23672 0.24197 0.24297 0.24601 0.24634 Eigenvalues --- 0.24999 0.25066 0.25640 0.25766 0.26898 Eigenvalues --- 0.29180 0.30056 0.30555 0.31547 0.32992 Eigenvalues --- 0.33353 0.33409 0.34326 0.34417 0.34966 Eigenvalues --- 0.35035 0.35157 0.35226 0.35293 0.35392 Eigenvalues --- 0.35436 0.35521 0.35584 0.35698 0.35834 Eigenvalues --- 0.35912 0.36070 0.37546 0.40203 0.41946 Eigenvalues --- 0.42475 0.43559 0.43740 0.45736 0.46211 Eigenvalues --- 0.46781 0.47555 0.47876 0.48644 0.49601 Eigenvalues --- 0.50856 0.51696 0.51941 0.52639 0.54660 Eigenvalues --- 0.55149 0.55722 0.58598 0.59250 0.60621 Eigenvalues --- 0.64231 0.66723 1.30088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.94084588D-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: 1.84456 -0.84456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050916 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29617 -0.00001 0.00003 -0.00004 -0.00001 3.29616 R2 3.24058 0.00000 -0.00000 0.00001 0.00001 3.24059 R3 2.53161 0.00003 0.00000 0.00004 0.00004 2.53165 R4 2.55235 -0.00002 -0.00000 -0.00002 -0.00002 2.55233 R5 1.84800 0.00002 -0.00007 0.00005 -0.00001 1.84798 R6 2.60762 -0.00002 0.00002 -0.00005 -0.00003 2.60759 R7 2.55916 -0.00001 0.00002 -0.00002 0.00001 2.55917 R8 2.49437 0.00001 0.00001 0.00000 0.00001 2.49438 R9 2.55244 -0.00002 -0.00001 -0.00002 -0.00003 2.55241 R10 2.49676 0.00001 -0.00001 0.00001 0.00000 2.49676 R11 2.53752 -0.00000 -0.00001 0.00000 -0.00001 2.53751 R12 2.74753 -0.00001 -0.00001 -0.00001 -0.00002 2.74751 R13 2.45625 -0.00000 -0.00001 0.00000 -0.00000 2.45625 R14 2.60274 -0.00001 -0.00001 -0.00001 -0.00002 2.60272 R15 2.18758 -0.00001 0.00000 -0.00001 -0.00001 2.18758 R16 2.04123 0.00001 0.00000 0.00001 0.00001 2.04124 R17 2.04139 0.00001 0.00000 0.00001 0.00001 2.04140 R18 2.86567 -0.00001 -0.00001 -0.00003 -0.00003 2.86564 R19 2.05503 0.00000 -0.00001 0.00000 -0.00001 2.05502 R20 2.06699 0.00001 -0.00000 0.00002 0.00002 2.06701 R21 2.93456 0.00002 0.00006 0.00008 0.00015 2.93471 R22 2.78358 0.00001 -0.00002 0.00001 -0.00001 2.78357 R23 2.80733 0.00001 -0.00003 0.00001 -0.00002 2.80731 R24 2.78882 0.00001 0.00001 0.00002 0.00002 2.78885 R25 2.97414 -0.00000 -0.00004 0.00000 -0.00003 2.97411 R26 2.54349 -0.00001 0.00000 -0.00000 -0.00000 2.54349 R27 2.04631 0.00001 0.00000 0.00001 0.00001 2.04633 R28 2.75354 -0.00001 -0.00002 -0.00004 -0.00006 2.75348 R29 2.53471 -0.00001 0.00003 -0.00000 0.00002 2.53473 R30 2.05629 0.00000 -0.00000 0.00001 0.00001 2.05630 R31 2.50988 -0.00000 0.00001 0.00001 0.00002 2.50990 R32 2.79199 0.00000 0.00001 0.00000 0.00001 2.79200 R33 2.05139 0.00001 0.00000 0.00002 0.00002 2.05141 R34 2.58508 -0.00001 -0.00000 -0.00001 -0.00001 2.58507 R35 2.04087 0.00001 -0.00000 0.00002 0.00002 2.04089 R36 2.78733 -0.00000 -0.00000 0.00000 -0.00000 2.78733 R37 2.64693 -0.00001 -0.00001 -0.00001 -0.00002 2.64691 R38 2.64602 -0.00002 -0.00002 -0.00002 -0.00004 2.64598 R39 2.61850 0.00001 0.00003 0.00000 0.00003 2.61852 R40 2.04992 0.00001 -0.00000 0.00002 0.00002 2.04993 R41 2.64500 -0.00001 -0.00001 -0.00001 -0.00002 2.64498 R42 2.04875 0.00000 -0.00001 0.00001 0.00001 2.04875 R43 2.64306 -0.00001 0.00000 -0.00001 -0.00001 2.64305 R44 2.71825 0.00002 0.00001 0.00004 0.00005 2.71830 R45 2.62070 0.00002 0.00002 0.00002 0.00003 2.62073 R46 2.04901 0.00000 -0.00001 0.00001 0.00000 2.04901 R47 2.04752 0.00001 0.00000 0.00002 0.00002 2.04754 A1 1.55199 -0.00000 -0.00003 0.00002 -0.00001 1.55198 A2 1.87144 0.00001 0.00004 0.00003 0.00006 1.87151 A3 1.79404 0.00000 -0.00004 0.00000 -0.00003 1.79401 A4 1.79354 -0.00000 -0.00002 -0.00002 -0.00003 1.79350 A5 1.91036 0.00001 0.00001 0.00003 0.00003 1.91040 A6 2.09536 0.00001 -0.00002 0.00003 0.00001 2.09537 A7 2.27743 -0.00001 0.00001 -0.00006 -0.00004 2.27739 A8 1.95015 0.00001 -0.00001 0.00002 0.00001 1.95016 A9 2.00083 -0.00000 0.00003 0.00001 0.00004 2.00087 A10 2.15788 -0.00000 -0.00002 -0.00003 -0.00005 2.15784 A11 2.12447 0.00001 -0.00001 0.00002 0.00001 2.12448 A12 1.92597 -0.00001 0.00002 -0.00002 -0.00000 1.92597 A13 2.21556 -0.00000 0.00001 -0.00002 -0.00001 2.21555 A14 2.14160 0.00001 -0.00003 0.00004 0.00001 2.14161 A15 1.92724 -0.00001 -0.00001 -0.00001 -0.00003 1.92721 A16 1.88662 0.00001 0.00003 -0.00000 0.00002 1.88665 A17 1.90245 -0.00000 -0.00003 -0.00002 -0.00006 1.90239 A18 1.95909 0.00000 0.00001 0.00002 0.00003 1.95913 A19 1.87444 0.00001 -0.00001 0.00001 0.00001 1.87444 A20 1.91350 -0.00000 0.00001 0.00001 0.00002 1.91352 A21 1.97772 -0.00001 -0.00005 -0.00001 -0.00006 1.97765 A22 2.01273 -0.00001 0.00000 -0.00005 -0.00005 2.01268 A23 1.99970 0.00000 -0.00001 0.00002 0.00001 1.99971 A24 2.11909 0.00001 0.00003 0.00006 0.00009 2.11918 A25 2.10506 0.00001 0.00008 0.00000 0.00008 2.10514 A26 2.03756 -0.00000 -0.00007 -0.00004 -0.00011 2.03745 A27 2.14534 0.00000 -0.00006 0.00002 -0.00004 2.14530 A28 1.94327 -0.00000 0.00003 0.00001 0.00004 1.94331 A29 2.07754 0.00000 0.00007 0.00001 0.00008 2.07762 A30 2.10533 -0.00000 0.00002 0.00000 0.00002 2.10535 A31 2.10142 -0.00000 0.00003 -0.00001 0.00001 2.10143 A32 2.08409 0.00000 -0.00001 0.00002 0.00001 2.08410 A33 2.09758 0.00000 -0.00001 -0.00000 -0.00002 2.09757 A34 2.11247 -0.00001 -0.00002 -0.00003 -0.00005 2.11241 A35 2.07475 0.00000 0.00004 0.00000 0.00004 2.07479 A36 2.07862 0.00001 -0.00003 0.00003 0.00000 2.07863 A37 2.00397 -0.00000 0.00005 -0.00000 0.00005 2.00402 A38 2.06976 0.00001 -0.00002 0.00004 0.00002 2.06978 A39 2.18584 -0.00001 -0.00004 -0.00004 -0.00008 2.18576 A40 2.17566 0.00001 -0.00007 0.00002 -0.00005 2.17561 A41 2.06413 0.00002 -0.00005 0.00004 -0.00000 2.06413 A42 2.13887 -0.00001 -0.00001 -0.00003 -0.00004 2.13883 A43 2.06837 -0.00001 0.00008 -0.00002 0.00006 2.06844 A44 2.18235 -0.00000 0.00004 0.00000 0.00004 2.18240 A45 2.03579 0.00000 -0.00004 -0.00001 -0.00004 2.03575 A46 2.13694 -0.00001 -0.00003 -0.00001 -0.00004 2.13690 A47 1.93831 0.00000 -0.00004 -0.00002 -0.00006 1.93825 A48 1.94429 0.00000 0.00001 0.00000 0.00002 1.94431 A49 1.99359 -0.00000 0.00002 -0.00002 -0.00000 1.99359 A50 2.19262 0.00001 -0.00001 0.00003 0.00002 2.19264 A51 2.09691 -0.00001 -0.00001 -0.00001 -0.00002 2.09689 A52 1.93319 0.00000 0.00003 -0.00002 0.00001 1.93320 A53 2.10222 -0.00001 0.00000 -0.00002 -0.00002 2.10220 A54 2.24777 0.00000 -0.00003 0.00004 0.00001 2.24777 A55 1.99574 -0.00000 -0.00001 -0.00000 -0.00001 1.99573 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07765 A57 2.20976 0.00000 0.00001 0.00000 0.00001 2.20977 A58 2.11806 0.00000 0.00000 0.00000 0.00000 2.11806 A59 2.08657 -0.00000 -0.00000 -0.00001 -0.00001 2.08656 A60 2.07856 0.00000 -0.00000 0.00000 0.00000 2.07856 A61 2.10708 0.00000 -0.00000 -0.00000 -0.00000 2.10708 A62 2.09904 -0.00000 -0.00000 -0.00001 -0.00001 2.09903 A63 2.07702 0.00000 0.00000 0.00001 0.00001 2.07703 A64 2.08837 0.00000 -0.00000 0.00001 0.00000 2.08838 A65 2.10423 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09057 -0.00000 0.00000 -0.00001 -0.00001 2.09056 A67 2.09723 -0.00001 0.00000 -0.00001 -0.00001 2.09722 A68 2.09172 0.00000 -0.00000 0.00001 0.00001 2.09172 A69 2.09424 0.00000 -0.00000 0.00000 -0.00000 2.09424 A70 2.08972 0.00000 -0.00001 0.00000 -0.00000 2.08972 A71 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00001 0.00000 0.00001 2.10356 A73 2.10539 0.00000 0.00001 -0.00000 0.00000 2.10540 A74 2.07532 -0.00000 -0.00001 0.00000 -0.00001 2.07531 A75 2.10248 0.00000 0.00000 0.00000 0.00001 2.10248 A76 3.14091 0.00000 0.00003 -0.00003 0.00000 3.14091 A77 3.14173 -0.00000 0.00025 -0.00033 -0.00008 3.14165 D1 0.01119 0.00000 -0.00015 0.00020 0.00005 0.01124 D2 3.14068 0.00000 -0.00006 0.00013 0.00006 3.14074 D3 -0.01253 -0.00000 0.00015 -0.00021 -0.00007 -0.01259 D4 3.12445 -0.00000 -0.00000 -0.00006 -0.00006 3.12438 D5 -0.87263 0.00000 -0.00015 0.00013 -0.00002 -0.87265 D6 1.68054 0.00001 -0.00016 0.00014 -0.00002 1.68052 D7 2.90106 -0.00000 -0.00019 0.00011 -0.00008 2.90097 D8 -0.00773 -0.00000 0.00007 -0.00014 -0.00007 -0.00780 D9 3.13387 0.00000 -0.00000 0.00003 0.00003 3.13390 D10 0.00718 0.00000 -0.00005 0.00007 0.00002 0.00720 D11 -3.12396 0.00000 0.00000 0.00009 0.00010 -3.12386 D12 -0.00017 -0.00000 0.00002 -0.00010 -0.00007 -0.00024 D13 3.13420 -0.00000 0.00006 -0.00019 -0.00014 3.13407 D14 0.00500 0.00000 -0.00006 0.00015 0.00009 0.00509 D15 -3.13661 -0.00000 0.00001 -0.00002 -0.00001 -3.13661 D16 -0.00468 0.00000 0.00002 0.00002 0.00003 -0.00465 D17 3.12698 -0.00000 -0.00003 -0.00001 -0.00004 3.12694 D18 -3.13806 0.00000 -0.00002 0.00013 0.00011 -3.13795 D19 -0.00640 0.00000 -0.00007 0.00010 0.00004 -0.00636 D20 -0.86247 0.00000 -0.00019 0.00005 -0.00015 -0.86262 D21 -3.01168 0.00000 -0.00022 0.00003 -0.00019 -3.01187 D22 1.19271 0.00000 -0.00023 0.00004 -0.00019 1.19252 D23 2.27017 -0.00000 -0.00015 -0.00007 -0.00023 2.26994 D24 0.12096 -0.00000 -0.00018 -0.00009 -0.00027 0.12069 D25 -1.95783 -0.00000 -0.00019 -0.00008 -0.00027 -1.95810 D26 -0.00651 -0.00000 0.00011 -0.00012 -0.00001 -0.00652 D27 -3.13672 -0.00000 0.00003 -0.00006 -0.00003 -3.13675 D28 -0.00357 -0.00000 0.00001 -0.00005 -0.00004 -0.00361 D29 -3.13756 -0.00000 0.00001 0.00001 0.00001 -3.13754 D30 1.18942 -0.00000 0.00017 -0.00002 0.00015 1.18957 D31 -1.32371 -0.00000 0.00020 0.00001 0.00021 -1.32351 D32 -2.62644 -0.00000 0.00018 0.00000 0.00019 -2.62625 D33 -2.98732 -0.00000 0.00021 -0.00002 0.00019 -2.98713 D34 0.78274 -0.00000 0.00024 0.00000 0.00024 0.78298 D35 -0.51998 -0.00000 0.00022 0.00000 0.00022 -0.51977 D36 -0.88292 0.00000 0.00022 0.00001 0.00023 -0.88268 D37 2.88714 0.00000 0.00025 0.00004 0.00029 2.88743 D38 1.58442 0.00000 0.00023 0.00003 0.00027 1.58468 D39 -0.04570 0.00000 -0.00013 0.00000 -0.00013 -0.04584 D40 -2.56353 0.00000 0.00003 0.00002 0.00006 -2.56347 D41 2.45578 -0.00000 -0.00018 -0.00001 -0.00019 2.45559 D42 -0.06204 -0.00000 -0.00002 0.00001 -0.00000 -0.06204 D43 0.07319 0.00000 -0.00003 0.00008 0.00006 0.07324 D44 2.66069 0.00000 0.00002 0.00008 0.00010 2.66079 D45 -2.38628 0.00001 -0.00002 0.00007 0.00005 -2.38623 D46 0.20123 0.00001 0.00002 0.00007 0.00009 0.20132 D47 -2.89150 -0.00000 0.00041 0.00003 0.00044 -2.89106 D48 0.26474 -0.00000 0.00035 0.00003 0.00038 0.26512 D49 -0.30428 -0.00000 0.00023 0.00002 0.00025 -0.30403 D50 2.85196 -0.00000 0.00017 0.00002 0.00019 2.85215 D51 2.26830 0.00000 0.00043 0.00006 0.00049 2.26879 D52 -0.85864 0.00000 0.00037 0.00005 0.00043 -0.85822 D53 0.10510 -0.00000 -0.00061 -0.00004 -0.00065 0.10444 D54 3.08643 -0.00000 -0.00048 -0.00005 -0.00053 3.08589 D55 -2.44209 -0.00000 -0.00042 -0.00001 -0.00043 -2.44251 D56 0.53924 -0.00000 -0.00029 -0.00002 -0.00030 0.53894 D57 1.27882 -0.00000 -0.00064 -0.00005 -0.00069 1.27813 D58 -2.02304 -0.00000 -0.00051 -0.00006 -0.00057 -2.02361 D59 -0.19051 -0.00001 -0.00020 -0.00008 -0.00029 -0.19079 D60 -2.54789 -0.00000 -0.00014 -0.00006 -0.00020 -2.54809 D61 2.32842 -0.00000 0.00002 -0.00004 -0.00002 2.32840 D62 -0.02896 -0.00000 0.00008 -0.00002 0.00006 -0.02890 D63 3.13839 -0.00000 -0.00004 -0.00001 -0.00005 3.13834 D64 -0.20447 -0.00000 -0.00012 0.00000 -0.00011 -0.20459 D65 -0.01797 -0.00000 0.00002 -0.00000 0.00002 -0.01795 D66 2.92236 -0.00000 -0.00006 0.00001 -0.00005 2.92231 D67 -2.82157 -0.00000 -0.00001 -0.00004 -0.00005 -2.82162 D68 0.53953 0.00000 0.00003 -0.00003 -0.00000 0.53953 D69 0.51691 0.00000 0.00007 -0.00005 0.00002 0.51693 D70 -2.40518 0.00000 0.00012 -0.00004 0.00008 -2.40510 D71 -0.28359 0.00000 -0.00015 0.00006 -0.00009 -0.28367 D72 2.62172 0.00000 -0.00019 0.00007 -0.00013 2.62159 D73 2.71936 0.00000 0.00040 -0.00003 0.00037 2.71973 D74 -0.25471 0.00000 0.00027 -0.00003 0.00024 -0.25447 D75 -0.14555 -0.00000 0.00025 0.00000 0.00026 -0.14529 D76 2.98328 -0.00000 0.00035 -0.00007 0.00028 2.98355 D77 1.17051 0.00000 0.00031 0.00004 0.00035 1.17086 D78 -1.98385 0.00000 0.00040 -0.00003 0.00037 -1.98348 D79 -2.75761 -0.00000 0.00023 0.00001 0.00024 -2.75738 D80 0.37121 0.00000 0.00032 -0.00007 0.00025 0.37146 D81 0.01194 0.00000 -0.00012 0.00020 0.00007 0.01201 D82 -3.13794 0.00000 -0.00012 0.00013 0.00001 -3.13792 D83 -3.12455 0.00000 0.00004 0.00003 0.00007 -3.12448 D84 0.00876 -0.00000 0.00005 -0.00003 0.00001 0.00877 D85 -3.00767 0.00000 0.00039 0.00006 0.00045 -3.00722 D86 0.13460 0.00000 0.00039 0.00007 0.00046 0.13506 D87 0.14255 0.00000 0.00039 0.00013 0.00052 0.14307 D88 -2.99836 0.00000 0.00039 0.00014 0.00053 -2.99784 D89 -3.13346 0.00000 0.00002 0.00001 0.00003 -3.13343 D90 0.01841 0.00000 0.00006 0.00002 0.00008 0.01849 D91 0.00746 -0.00000 0.00002 -0.00000 0.00002 0.00748 D92 -3.12386 0.00000 0.00006 0.00001 0.00007 -3.12379 D93 3.13493 -0.00000 -0.00002 -0.00001 -0.00003 3.13490 D94 -0.00548 -0.00000 -0.00002 -0.00001 -0.00003 -0.00551 D95 -0.00600 0.00000 -0.00002 0.00000 -0.00002 -0.00602 D96 3.13677 0.00000 -0.00002 -0.00000 -0.00002 3.13675 D97 -0.00381 0.00000 -0.00001 0.00000 -0.00001 -0.00382 D98 -3.14045 0.00000 0.00000 0.00001 0.00001 -3.14044 D99 3.12763 -0.00000 -0.00005 -0.00001 -0.00006 3.12758 D100 -0.00901 -0.00000 -0.00003 -0.00000 -0.00004 -0.00905 D101 -0.00138 0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14003 -0.00000 -0.00001 0.00001 0.00000 -3.14003 D103 3.13531 -0.00000 -0.00002 -0.00000 -0.00002 3.13528 D104 -0.00335 -0.00000 -0.00003 0.00000 -0.00002 -0.00337 D105 0.00281 -0.00000 0.00001 -0.00000 0.00001 0.00281 D106 -3.14001 -0.00000 0.00001 0.00000 0.00001 -3.14001 D107 3.14146 0.00000 0.00002 -0.00001 0.00001 3.14147 D108 -0.00136 0.00000 0.00001 -0.00001 0.00001 -0.00135 D109 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00097 -0.00000 0.00000 -0.00000 0.00000 0.00097 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002041 0.000006 NO RMS Displacement 0.000509 0.000004 NO Predicted change in Energy=-1.970454D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.579151 5.333229 7.261600 2 9 0 -1.127719 7.968060 3.818454 3 9 0 3.875260 9.622189 3.827368 4 8 0 3.099487 5.641903 4.899168 5 1 0 3.278858 5.389114 3.971681 6 7 0 5.299336 7.394682 0.961764 7 7 0 4.423901 5.993964 2.492539 8 7 0 4.968997 7.071167 3.098206 9 7 0 2.035561 7.549679 8.474610 10 7 0 -0.329761 9.374406 15.481546 11 6 0 4.644002 6.236382 1.212525 12 6 0 5.481755 7.894608 2.169704 13 6 0 4.924624 7.192431 4.546380 14 6 0 3.517114 6.947808 5.054943 15 6 0 2.405478 8.022424 4.909284 16 6 0 1.045742 7.534730 4.562632 17 6 0 0.101397 8.394642 4.137943 18 6 0 0.338246 9.826690 4.265306 19 6 0 1.627285 10.192066 4.201865 20 6 0 2.655135 9.363235 4.345489 21 6 0 3.040328 7.600704 6.286257 22 6 0 2.257805 6.937625 7.349687 23 6 0 0.953808 5.545932 8.844131 24 6 0 1.297030 6.773678 9.340261 25 6 0 0.946998 7.315634 10.666670 26 6 0 0.338416 6.516688 11.643008 27 6 0 0.006389 7.041903 12.881542 28 6 0 0.286189 8.384317 13.162075 29 6 0 0.899239 9.190777 12.197714 30 6 0 1.225972 8.655900 10.960601 31 6 0 -0.054971 8.933312 14.447139 32 1 0 4.319765 5.553299 0.441130 33 1 0 5.959376 8.830776 2.419579 34 1 0 0.815718 6.481780 4.667471 35 1 0 -0.478282 10.461474 4.603524 36 1 0 3.662128 8.394477 6.688417 37 1 0 0.372080 4.765607 9.312176 38 1 0 0.128772 5.471610 11.441503 39 1 0 -0.463634 6.420832 13.635691 40 1 0 1.114230 10.229428 12.422806 41 1 0 1.700920 9.269973 10.204735 42 1 0 5.293393 8.179807 4.814135 43 1 0 5.569481 6.427059 4.987737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111235 0.000000 3 F 5.954934 5.269347 0.000000 4 O 2.826267 4.944514 4.194431 0.000000 5 H 3.703470 5.108068 4.277318 0.977910 0.000000 6 N 7.601137 7.056661 3.898906 4.838875 4.142974 7 N 5.592237 6.039503 3.904714 2.769455 1.965917 8 N 5.643168 6.204283 2.869783 2.963331 2.539455 9 N 2.567558 5.644570 5.410790 4.189909 5.146863 10 N 9.356419 11.774645 12.392073 11.733630 12.703609 11 C 6.841075 6.565237 4.346499 4.041072 3.192871 12 C 6.907849 6.812408 2.883265 4.266128 3.791751 13 C 4.692680 6.145105 2.742602 2.420686 2.508142 14 C 3.351403 4.913684 2.964376 1.379879 1.913047 15 C 3.667148 3.698154 2.426942 2.479644 2.928518 16 C 3.523571 2.337842 3.592252 2.813169 3.152729 17 C 4.616626 1.339690 3.980624 4.140722 4.376883 18 C 5.541553 2.408991 3.569884 5.053580 5.331556 19 C 5.742176 3.561356 2.349127 4.832969 5.084194 20 C 5.089439 4.066234 1.350633 3.788445 4.040099 21 C 2.868410 4.857737 3.290843 2.400920 3.210185 22 C 1.744252 4.999317 4.714846 2.896958 3.853746 23 C 1.714848 5.954568 7.093565 4.491758 5.401039 24 C 2.544665 6.147870 6.719618 4.924741 5.887810 25 C 3.990495 7.185274 7.789156 6.379550 7.346558 26 C 4.704969 8.091951 9.123466 7.339492 8.292579 27 C 6.080864 9.180606 10.178610 8.674420 9.634645 28 C 6.767310 9.459157 10.077227 9.149377 10.118826 29 C 6.301443 8.707214 8.894127 8.408589 9.369250 30 C 4.984726 7.551373 7.670427 7.023903 7.983184 31 C 8.201398 10.726203 11.344637 10.580536 11.550367 32 H 7.353788 6.849268 5.312256 4.622881 3.684459 33 H 7.407048 7.275166 2.636616 4.949366 4.630252 34 H 2.937942 2.589749 4.464162 2.444316 2.783003 35 H 6.131663 2.693551 4.501127 6.009667 6.343829 36 H 3.746808 5.600103 3.120625 3.330862 4.069368 37 H 2.446238 6.533459 8.120455 5.261302 6.112202 38 H 4.426549 8.119230 9.446614 7.187231 8.107285 39 H 6.781216 9.960576 11.192760 9.467281 10.414594 40 H 7.129304 9.174693 9.048402 9.032816 9.976761 41 H 4.916790 7.104981 6.747045 6.577836 7.510121 42 H 5.280974 6.501299 2.250617 3.355802 3.543450 43 H 4.721192 6.970968 3.798117 2.593296 2.712315 6 7 8 9 10 6 N 0.000000 7 N 2.252036 0.000000 8 N 2.185902 1.350677 0.000000 9 N 8.192625 6.626432 6.143269 0.000000 10 N 15.698093 14.238645 13.664878 7.617187 0.000000 11 C 1.354253 1.321229 2.087649 7.827298 15.433421 12 C 1.319970 2.199028 1.342792 7.193544 14.600297 13 C 3.609817 2.430084 1.453920 4.889305 12.326697 14 C 4.486661 2.880625 2.439673 3.775099 11.375451 15 C 4.934712 3.745576 3.279714 3.615505 11.003732 16 C 5.574847 4.251024 4.213237 4.035287 11.157917 17 C 6.173054 5.211013 5.150357 4.823032 11.393997 18 C 6.437426 5.875804 5.513518 5.077785 11.245214 19 C 5.639819 5.326060 4.703734 5.040362 11.477361 20 C 4.724044 4.232487 3.487585 4.552198 11.529159 21 C 5.787554 4.346054 3.763489 2.408537 9.952731 22 C 7.089807 5.401329 5.044154 1.299790 8.874713 23 C 9.188754 7.251552 7.173825 2.306889 7.769173 24 C 9.306090 7.568129 7.248110 1.377300 6.864810 25 C 10.636460 8.980650 8.574258 2.458632 5.389962 26 C 11.809766 10.034715 9.734648 3.739801 4.831914 27 C 13.046871 11.337724 10.970051 4.878158 3.509072 28 C 13.227191 11.690742 11.177411 5.072400 2.596078 29 C 12.199728 10.808945 10.191012 4.224445 3.511085 30 C 10.870129 9.435080 8.850925 2.838892 4.834822 31 C 14.590795 13.100096 12.550145 6.477335 1.157615 32 H 2.149724 2.100787 3.128175 8.587195 16.199786 33 H 2.150173 3.226532 2.130165 7.328092 14.507369 34 H 5.887995 4.241142 4.478806 4.137962 11.252716 35 H 7.486554 6.960338 6.590373 5.457405 10.933213 36 H 6.039420 4.893686 4.043350 2.559275 9.706418 37 H 10.045859 8.027053 8.066021 3.349589 7.732706 38 H 11.843051 9.940067 9.777370 4.093490 5.635958 39 H 13.956670 12.175388 11.873290 5.844401 3.485499 40 H 12.526227 11.291735 10.572701 4.859852 3.488849 41 H 10.094445 8.810496 8.125136 2.462667 5.655025 42 H 3.931566 3.305107 2.068508 4.940608 12.117780 43 H 4.149425 2.779557 2.084655 5.089906 12.393867 11 12 13 14 15 11 C 0.000000 12 C 2.089912 0.000000 13 C 3.479563 2.540085 0.000000 14 C 4.066962 3.616745 1.516430 0.000000 15 C 4.676212 4.121300 2.677066 1.552982 0.000000 16 C 5.084919 5.053101 3.893990 2.587379 1.485563 17 C 5.818197 5.750848 4.987549 3.821171 2.458110 18 C 6.383519 5.880490 5.296525 4.360813 2.818427 19 C 5.803806 4.925944 4.470899 3.850247 2.411093 20 C 4.852655 3.857549 3.146955 2.660944 1.475793 21 C 5.493260 4.795097 2.597004 1.473001 1.573829 22 C 6.621966 6.175912 3.877548 2.617597 2.674727 23 C 8.505038 8.400391 6.078570 4.784741 4.870666 24 C 8.806305 8.377666 6.026283 4.829394 4.735143 25 C 10.208500 9.648713 7.300317 6.183225 5.981154 26 C 11.287675 10.867202 8.476560 7.327522 7.202987 27 C 12.582618 12.060275 9.679186 8.578444 8.382956 28 C 12.899453 12.168234 9.857275 8.844660 8.528241 29 C 11.976062 11.101373 8.873558 7.931163 7.533592 30 C 10.609523 9.796485 7.547450 6.560770 6.197658 31 C 14.300656 13.508133 11.218381 10.242820 9.892128 32 H 1.080178 3.133674 4.461578 4.886325 5.452108 33 H 3.149296 1.080264 2.877180 4.056520 4.413870 34 H 5.162619 5.477848 4.171666 2.768548 2.226970 35 H 7.455741 6.930680 6.315164 5.339740 3.789264 36 H 5.967147 4.896905 2.761727 2.186806 2.209730 37 H 9.274527 9.322786 7.023386 5.725145 5.841835 38 H 11.207326 10.976866 8.573456 7.378900 7.372918 39 H 13.433429 12.999559 10.594540 9.473822 9.324542 40 H 12.412659 11.386517 9.261779 8.415954 7.936699 41 H 9.936007 8.985993 6.835600 5.933917 5.485853 42 H 4.143693 2.666427 1.087471 2.175080 2.893764 43 H 3.891670 3.178476 1.093815 2.118468 3.544328 16 17 18 19 20 16 C 0.000000 17 C 1.345956 0.000000 18 C 2.417030 1.457079 0.000000 19 C 2.744045 2.358634 1.341322 0.000000 20 C 2.445553 2.739129 2.364147 1.328181 0.000000 21 C 2.636970 3.725977 4.042338 3.613383 2.649806 22 C 3.097306 4.133799 4.641639 4.571403 3.881580 23 C 4.721759 5.566863 6.298368 6.602331 6.140367 24 C 4.844387 5.578636 5.999609 6.180417 5.787746 25 C 6.108767 6.671100 6.903147 7.108470 6.860593 26 C 7.188076 7.740083 8.086198 8.398821 8.168464 27 C 8.398059 8.848133 9.061164 9.374840 9.234103 28 C 8.674626 9.026029 9.013081 9.238606 9.181632 29 C 7.813989 8.138199 7.977605 8.091120 8.048003 30 C 6.497962 6.919652 6.854617 6.942720 6.804597 31 C 10.043459 10.324444 10.228512 10.458493 10.467705 32 H 5.624240 6.287630 6.981310 6.550629 5.703562 33 H 5.515089 6.120368 5.999638 4.878182 3.861431 34 H 1.082869 2.109430 3.402666 3.826441 3.433644 35 H 3.300023 2.196494 1.088146 2.160399 3.330317 36 H 3.479023 4.379923 4.355558 3.681691 2.727974 37 H 5.538956 6.325809 7.147490 7.558921 7.142724 38 H 7.239900 7.866820 8.396928 8.771579 8.478247 39 H 9.264955 9.717119 10.002350 10.372619 10.231926 40 H 8.309538 8.545831 8.204216 8.237020 8.268478 41 H 5.939163 6.334875 6.119120 6.073724 5.937171 42 H 4.303709 5.240249 5.250420 4.226630 2.929255 43 H 4.676736 5.873115 6.280542 5.507611 4.186529 21 22 23 24 25 21 C 0.000000 22 C 1.477464 0.000000 23 C 3.888236 2.422928 0.000000 24 C 3.612478 2.216383 1.367958 0.000000 25 C 4.863261 3.586569 2.540381 1.474991 0.000000 26 C 6.096736 4.721636 3.025687 2.507514 1.400687 27 C 7.281129 5.973372 4.408653 3.778673 2.421846 28 C 7.448234 6.305873 5.210257 4.268748 2.793886 29 C 6.485207 5.515955 4.953220 3.763727 2.421268 30 C 5.123945 4.129873 3.771660 2.484615 1.400191 31 C 8.829310 7.726935 6.624626 5.707199 4.232348 32 H 6.324108 7.341403 9.052080 9.477383 10.910685 33 H 4.998511 6.449156 8.781844 8.594472 9.769037 34 H 2.970075 3.079235 4.282449 4.706573 6.058294 35 H 4.836963 5.238807 6.648021 6.260052 6.977784 36 H 1.085562 2.128807 4.482891 3.905503 4.935821 37 H 4.930873 3.482095 1.079991 2.211035 2.944116 38 H 6.291800 4.839931 2.726269 2.734122 2.161084 39 H 8.227030 6.869291 5.072833 4.655659 3.406705 40 H 6.948185 6.154695 5.896422 4.634405 3.406197 41 H 4.464856 3.728441 4.034588 2.672439 2.145046 42 H 2.752963 4.145701 6.481525 6.199511 7.340988 43 H 3.075746 4.099595 6.078865 6.108883 7.376123 26 27 28 29 30 26 C 0.000000 27 C 1.385663 0.000000 28 C 2.407972 1.399665 0.000000 29 C 2.788006 2.425379 1.398642 0.000000 30 C 2.414470 2.789693 2.409032 1.386829 0.000000 31 C 3.722631 2.456071 1.438463 2.456973 3.724744 32 H 11.927335 13.250850 13.642097 12.772960 11.395480 33 H 11.046349 12.169256 12.156709 11.015739 9.766512 34 H 6.991934 8.272830 8.721143 8.003136 6.670726 35 H 8.110651 8.969613 8.840124 7.822017 6.824735 36 H 6.254688 7.317697 7.301048 6.214499 4.924911 37 H 2.915509 4.249191 5.284331 5.309082 4.310547 38 H 1.084777 2.134130 3.386592 3.872684 3.402178 39 H 2.150177 1.084154 2.154488 3.405554 3.873810 40 H 3.872263 3.405594 2.153278 1.084290 2.150935 41 H 3.391994 3.873116 3.395836 2.149634 1.083510 42 H 8.599492 9.712379 9.736632 8.651468 7.385772 43 H 8.465501 9.676683 9.927931 9.024027 7.714202 31 32 33 34 35 31 C 0.000000 32 H 15.057592 0.000000 33 H 13.447865 4.164666 0.000000 34 H 10.119783 5.567979 6.085065 0.000000 35 H 9.970518 8.027264 6.990868 4.185270 0.000000 36 H 8.620031 6.894446 4.867308 3.980538 5.075653 37 H 6.627215 9.741670 9.759681 4.971454 7.438913 38 H 4.588136 11.771970 11.255000 6.883301 8.486767 39 H 2.671705 14.061649 13.147777 9.059218 9.894799 40 H 2.672990 13.255271 11.202509 8.618538 7.983177 41 H 4.603747 10.770330 8.884593 6.262499 6.127166 42 H 11.043891 5.193232 2.569278 4.791072 6.209878 43 H 11.286985 4.795506 3.539111 4.764854 7.280080 36 37 38 39 40 36 H 0.000000 37 H 5.556729 0.000000 38 H 6.604512 2.256473 0.000000 39 H 8.317560 4.704356 2.463013 0.000000 40 H 6.537740 6.330889 4.956906 4.297226 0.000000 41 H 4.120354 4.780355 4.292878 4.957253 2.486885 42 H 2.494002 7.490558 8.827777 10.679757 8.919542 43 H 3.225065 6.962340 8.495015 10.544459 9.465068 41 42 43 41 H 0.000000 42 H 6.569087 0.000000 43 H 7.089781 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253260 0.0636610 0.0617110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4490371673 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000221 0.000027 -0.000013 Rot= 1.000000 -0.000001 0.000006 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1171 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2597 588. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262770 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 0.000002598 0.000011838 -0.000004621 2 9 -0.000012269 -0.000008653 -0.000002602 3 9 -0.000005389 -0.000000556 0.000002233 4 8 -0.000006412 0.000022466 0.000021638 5 1 0.000008074 -0.000006911 -0.000022352 6 7 -0.000015105 -0.000011208 0.000008091 7 7 0.000000247 0.000017725 0.000002305 8 7 0.000006562 -0.000015337 0.000002661 9 7 -0.000001609 -0.000002770 0.000005149 10 7 0.000003790 -0.000004413 -0.000005601 11 6 0.000006784 -0.000005284 -0.000019681 12 6 -0.000000470 0.000015393 0.000013423 13 6 -0.000010021 0.000012894 -0.000000666 14 6 0.000017581 -0.000021805 -0.000004979 15 6 -0.000018779 0.000014970 0.000007338 16 6 0.000000179 -0.000009985 -0.000001862 17 6 0.000019132 0.000016257 0.000006130 18 6 -0.000005852 -0.000010579 -0.000003529 19 6 -0.000008805 -0.000006905 0.000005926 20 6 0.000012343 0.000001511 -0.000007586 21 6 -0.000004872 0.000000207 0.000001975 22 6 0.000002750 -0.000013714 -0.000003325 23 6 0.000003605 0.000001370 0.000009309 24 6 0.000002560 0.000003875 -0.000008707 25 6 -0.000000415 0.000002399 0.000004261 26 6 0.000002076 0.000002946 0.000002824 27 6 0.000003816 -0.000000479 -0.000005512 28 6 0.000004186 -0.000001894 -0.000004841 29 6 -0.000002738 -0.000005525 0.000003475 30 6 -0.000001821 -0.000005471 -0.000003393 31 6 -0.000008128 0.000003952 0.000011151 32 1 0.000000611 0.000000252 -0.000004260 33 1 0.000000776 0.000004634 -0.000002818 34 1 -0.000000917 -0.000002074 0.000000285 35 1 -0.000001927 0.000002526 -0.000000723 36 1 0.000000448 0.000004545 -0.000000683 37 1 0.000001513 -0.000005735 -0.000000862 38 1 0.000002363 -0.000004811 -0.000001071 39 1 0.000000831 -0.000002633 0.000002490 40 1 -0.000001055 0.000001616 0.000000576 41 1 0.000000011 0.000001035 -0.000001491 42 1 0.000001185 0.000004665 -0.000001472 43 1 0.000002560 -0.000000330 0.000001401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022466 RMS 0.000007949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024368 RMS 0.000003616 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.22D-08 DEPred=-1.97D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.36D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00190 0.00653 0.01051 0.01098 0.01184 Eigenvalues --- 0.01442 0.01464 0.01634 0.01711 0.01787 Eigenvalues --- 0.01860 0.01870 0.01953 0.02055 0.02092 Eigenvalues --- 0.02095 0.02146 0.02152 0.02181 0.02182 Eigenvalues --- 0.02206 0.02212 0.02214 0.02323 0.02380 Eigenvalues --- 0.02400 0.02442 0.02474 0.02531 0.02564 Eigenvalues --- 0.02606 0.02667 0.02930 0.03571 0.04563 Eigenvalues --- 0.04899 0.05287 0.05815 0.05915 0.07009 Eigenvalues --- 0.07305 0.09129 0.09212 0.11218 0.12814 Eigenvalues --- 0.13498 0.15260 0.15801 0.15971 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16014 0.16072 Eigenvalues --- 0.16365 0.17686 0.17973 0.20343 0.21185 Eigenvalues --- 0.21956 0.22205 0.22954 0.23054 0.23274 Eigenvalues --- 0.23642 0.24100 0.24240 0.24604 0.24691 Eigenvalues --- 0.24999 0.25095 0.25672 0.25992 0.27222 Eigenvalues --- 0.29155 0.30011 0.30564 0.31700 0.33193 Eigenvalues --- 0.33393 0.34183 0.34369 0.34417 0.34961 Eigenvalues --- 0.35052 0.35188 0.35256 0.35309 0.35384 Eigenvalues --- 0.35437 0.35522 0.35638 0.35702 0.35856 Eigenvalues --- 0.35959 0.36051 0.38313 0.39963 0.41944 Eigenvalues --- 0.42478 0.42963 0.44263 0.45741 0.46054 Eigenvalues --- 0.46579 0.47514 0.47920 0.48780 0.49488 Eigenvalues --- 0.50126 0.51745 0.52033 0.53404 0.54636 Eigenvalues --- 0.54992 0.55937 0.58402 0.59530 0.60746 Eigenvalues --- 0.64440 0.68113 1.29816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.64121676D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29050 -0.29050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018136 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 3.29616 -0.00001 -0.00000 -0.00002 -0.00002 3.29613 R2 3.24059 0.00000 0.00000 0.00001 0.00001 3.24060 R3 2.53165 0.00001 0.00001 0.00002 0.00003 2.53168 R4 2.55233 -0.00000 -0.00001 -0.00001 -0.00001 2.55231 R5 1.84798 0.00002 -0.00000 0.00003 0.00003 1.84801 R6 2.60759 -0.00001 -0.00001 -0.00002 -0.00002 2.60757 R7 2.55917 -0.00001 0.00000 -0.00002 -0.00001 2.55915 R8 2.49438 0.00001 0.00000 0.00001 0.00002 2.49440 R9 2.55241 0.00000 -0.00001 -0.00001 -0.00001 2.55240 R10 2.49676 0.00001 0.00000 0.00001 0.00001 2.49677 R11 2.53751 -0.00000 -0.00000 -0.00000 -0.00001 2.53750 R12 2.74751 -0.00000 -0.00001 0.00000 -0.00000 2.74751 R13 2.45625 0.00000 -0.00000 0.00000 0.00000 2.45625 R14 2.60272 -0.00001 -0.00000 -0.00001 -0.00002 2.60270 R15 2.18758 -0.00001 -0.00000 -0.00000 -0.00000 2.18757 R16 2.04124 0.00000 0.00000 0.00000 0.00001 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 R18 2.86564 -0.00001 -0.00001 -0.00001 -0.00002 2.86562 R19 2.05502 0.00000 -0.00000 0.00000 0.00000 2.05502 R20 2.06701 0.00000 0.00001 0.00001 0.00001 2.06702 R21 2.93471 0.00001 0.00004 0.00004 0.00008 2.93479 R22 2.78357 0.00000 -0.00000 0.00000 0.00000 2.78357 R23 2.80731 0.00000 -0.00001 -0.00000 -0.00001 2.80730 R24 2.78885 -0.00000 0.00001 -0.00001 0.00000 2.78885 R25 2.97411 0.00000 -0.00001 -0.00000 -0.00001 2.97409 R26 2.54349 0.00000 -0.00000 0.00000 0.00000 2.54349 R27 2.04633 0.00000 0.00000 -0.00000 0.00000 2.04633 R28 2.75348 -0.00001 -0.00002 -0.00001 -0.00003 2.75345 R29 2.53473 -0.00000 0.00001 -0.00000 0.00000 2.53474 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 0.00000 0.00000 0.00001 2.50990 R32 2.79200 -0.00000 0.00000 -0.00001 -0.00000 2.79200 R33 2.05141 0.00000 0.00001 0.00000 0.00001 2.05142 R34 2.58507 -0.00000 -0.00000 0.00000 -0.00000 2.58506 R35 2.04089 0.00000 0.00000 0.00000 0.00001 2.04089 R36 2.78733 0.00000 -0.00000 0.00000 0.00000 2.78733 R37 2.64691 -0.00000 -0.00001 -0.00000 -0.00001 2.64691 R38 2.64598 -0.00000 -0.00001 -0.00001 -0.00002 2.64596 R39 2.61852 -0.00000 0.00001 -0.00000 0.00000 2.61853 R40 2.04993 0.00000 0.00000 0.00000 0.00001 2.04994 R41 2.64498 -0.00000 -0.00001 -0.00000 -0.00001 2.64498 R42 2.04875 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64305 -0.00000 -0.00000 -0.00000 -0.00001 2.64304 R44 2.71830 0.00001 0.00001 0.00001 0.00002 2.71832 R45 2.62073 0.00000 0.00001 0.00000 0.00001 2.62074 R46 2.04901 0.00000 0.00000 0.00000 0.00000 2.04901 R47 2.04754 0.00000 0.00001 0.00000 0.00001 2.04755 A1 1.55198 0.00000 -0.00000 -0.00001 -0.00001 1.55197 A2 1.87151 0.00000 0.00002 0.00002 0.00004 1.87155 A3 1.79401 0.00001 -0.00001 0.00003 0.00002 1.79403 A4 1.79350 0.00001 -0.00001 0.00003 0.00002 1.79352 A5 1.91040 -0.00000 0.00001 -0.00001 -0.00000 1.91039 A6 2.09537 0.00001 0.00000 0.00003 0.00003 2.09540 A7 2.27739 -0.00000 -0.00001 -0.00001 -0.00003 2.27736 A8 1.95016 0.00000 0.00000 -0.00001 -0.00001 1.95016 A9 2.00087 -0.00001 0.00001 -0.00004 -0.00003 2.00084 A10 2.15784 0.00000 -0.00001 0.00001 -0.00000 2.15783 A11 2.12448 0.00001 0.00000 0.00003 0.00003 2.12451 A12 1.92597 -0.00001 -0.00000 -0.00001 -0.00001 1.92596 A13 2.21555 0.00000 -0.00000 -0.00001 -0.00001 2.21554 A14 2.14161 0.00001 0.00000 0.00002 0.00002 2.14164 A15 1.92721 -0.00000 -0.00001 -0.00001 -0.00001 1.92720 A16 1.88665 0.00000 0.00001 -0.00000 0.00001 1.88665 A17 1.90239 0.00000 -0.00002 -0.00000 -0.00002 1.90237 A18 1.95913 0.00000 0.00001 0.00001 0.00002 1.95914 A19 1.87444 0.00000 0.00000 0.00000 0.00000 1.87445 A20 1.91352 -0.00000 0.00001 -0.00000 0.00000 1.91352 A21 1.97765 0.00000 -0.00002 0.00002 -0.00000 1.97765 A22 2.01268 -0.00000 -0.00001 -0.00001 -0.00002 2.01265 A23 1.99971 -0.00000 0.00000 -0.00000 -0.00000 1.99971 A24 2.11918 -0.00000 0.00003 -0.00001 0.00002 2.11920 A25 2.10514 0.00000 0.00002 0.00000 0.00002 2.10516 A26 2.03745 -0.00000 -0.00003 -0.00001 -0.00004 2.03741 A27 2.14530 -0.00000 -0.00001 -0.00003 -0.00004 2.14526 A28 1.94331 0.00000 0.00001 0.00001 0.00002 1.94333 A29 2.07762 -0.00000 0.00002 0.00002 0.00004 2.07767 A30 2.10535 -0.00000 0.00001 0.00001 0.00002 2.10537 A31 2.10143 -0.00000 0.00000 -0.00001 -0.00001 2.10142 A32 2.08410 0.00000 0.00000 0.00001 0.00001 2.08411 A33 2.09757 0.00000 -0.00001 0.00000 -0.00000 2.09756 A34 2.11241 -0.00000 -0.00002 -0.00002 -0.00003 2.11238 A35 2.07479 -0.00000 0.00001 -0.00000 0.00001 2.07480 A36 2.07863 0.00000 0.00000 0.00002 0.00002 2.07865 A37 2.00402 -0.00000 0.00001 -0.00001 0.00000 2.00402 A38 2.06978 0.00001 0.00001 0.00003 0.00003 2.06981 A39 2.18576 -0.00000 -0.00002 -0.00001 -0.00004 2.18572 A40 2.17561 0.00001 -0.00001 0.00002 0.00000 2.17562 A41 2.06413 0.00000 -0.00000 0.00001 0.00001 2.06414 A42 2.13883 0.00000 -0.00001 0.00001 -0.00000 2.13882 A43 2.06844 -0.00000 0.00002 -0.00002 0.00000 2.06844 A44 2.18240 -0.00000 0.00001 -0.00002 -0.00001 2.18239 A45 2.03575 -0.00000 -0.00001 0.00000 -0.00001 2.03574 A46 2.13690 -0.00000 -0.00001 0.00001 0.00000 2.13691 A47 1.93825 -0.00000 -0.00002 -0.00001 -0.00003 1.93823 A48 1.94431 0.00000 0.00000 0.00001 0.00001 1.94432 A49 1.99359 0.00000 -0.00000 0.00001 0.00001 1.99361 A50 2.19264 -0.00000 0.00001 -0.00000 0.00000 2.19264 A51 2.09689 0.00000 -0.00001 -0.00001 -0.00002 2.09688 A52 1.93320 -0.00000 0.00000 0.00000 0.00000 1.93320 A53 2.10220 -0.00000 -0.00000 -0.00002 -0.00003 2.10217 A54 2.24777 0.00000 0.00000 0.00002 0.00002 2.24780 A55 1.99573 0.00000 -0.00000 0.00000 -0.00000 1.99573 A56 2.07765 0.00000 -0.00000 -0.00000 -0.00000 2.07765 A57 2.20977 -0.00000 0.00000 -0.00000 0.00000 2.20977 A58 2.11806 -0.00000 0.00000 -0.00000 -0.00000 2.11806 A59 2.08656 -0.00000 -0.00000 0.00000 -0.00000 2.08656 A60 2.07856 0.00000 0.00000 0.00000 0.00000 2.07857 A61 2.10708 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A62 2.09903 -0.00000 -0.00000 -0.00000 -0.00001 2.09903 A63 2.07703 0.00000 0.00000 0.00000 0.00001 2.07704 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09056 -0.00000 -0.00000 -0.00000 -0.00001 2.09056 A67 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A68 2.09172 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09424 0.00000 -0.00000 -0.00000 -0.00000 2.09424 A70 2.08972 0.00000 -0.00000 0.00000 0.00000 2.08972 A71 2.08990 -0.00000 -0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 -0.00000 0.00000 -0.00000 0.00000 2.10356 A73 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A74 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A75 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14091 0.00000 0.00000 0.00003 0.00003 3.14094 A77 3.14165 0.00000 -0.00002 0.00014 0.00012 3.14177 D1 0.01124 -0.00000 0.00001 -0.00008 -0.00007 0.01117 D2 3.14074 -0.00000 0.00002 -0.00003 -0.00001 3.14073 D3 -0.01259 0.00000 -0.00002 0.00010 0.00008 -0.01252 D4 3.12438 0.00000 -0.00002 0.00002 0.00000 3.12439 D5 -0.87265 0.00000 -0.00001 0.00010 0.00009 -0.87256 D6 1.68052 0.00000 -0.00001 0.00009 0.00009 1.68061 D7 2.90097 -0.00000 -0.00002 0.00008 0.00005 2.90102 D8 -0.00780 0.00000 -0.00002 0.00009 0.00007 -0.00774 D9 3.13390 -0.00000 0.00001 -0.00002 -0.00001 3.13389 D10 0.00720 -0.00000 0.00001 -0.00002 -0.00001 0.00719 D11 -3.12386 -0.00000 0.00003 -0.00004 -0.00001 -3.12387 D12 -0.00024 0.00000 -0.00002 0.00011 0.00008 -0.00016 D13 3.13407 0.00000 -0.00004 -0.00001 -0.00005 3.13402 D14 0.00509 -0.00000 0.00003 -0.00012 -0.00010 0.00500 D15 -3.13661 -0.00000 -0.00000 -0.00002 -0.00002 -3.13663 D16 -0.00465 -0.00000 0.00001 -0.00006 -0.00005 -0.00470 D17 3.12694 -0.00000 -0.00001 -0.00003 -0.00004 3.12689 D18 -3.13795 0.00000 0.00003 0.00007 0.00010 -3.13785 D19 -0.00636 0.00000 0.00001 0.00009 0.00011 -0.00626 D20 -0.86262 0.00000 -0.00004 -0.00000 -0.00004 -0.86266 D21 -3.01187 0.00000 -0.00005 -0.00001 -0.00006 -3.01193 D22 1.19252 0.00000 -0.00006 -0.00001 -0.00006 1.19246 D23 2.26994 -0.00000 -0.00007 -0.00014 -0.00021 2.26974 D24 0.12069 -0.00000 -0.00008 -0.00015 -0.00023 0.12047 D25 -1.95810 -0.00000 -0.00008 -0.00015 -0.00022 -1.95832 D26 -0.00652 0.00000 -0.00000 0.00005 0.00004 -0.00648 D27 -3.13675 0.00000 -0.00001 -0.00000 -0.00001 -3.13676 D28 -0.00361 0.00000 -0.00001 0.00003 0.00002 -0.00359 D29 -3.13754 -0.00000 0.00000 -0.00000 0.00000 -3.13754 D30 1.18957 -0.00000 0.00004 -0.00012 -0.00008 1.18949 D31 -1.32351 -0.00000 0.00006 -0.00012 -0.00006 -1.32357 D32 -2.62625 -0.00000 0.00005 -0.00010 -0.00005 -2.62630 D33 -2.98713 -0.00000 0.00005 -0.00012 -0.00007 -2.98720 D34 0.78298 -0.00000 0.00007 -0.00012 -0.00005 0.78293 D35 -0.51977 -0.00000 0.00006 -0.00010 -0.00004 -0.51980 D36 -0.88268 -0.00000 0.00007 -0.00012 -0.00005 -0.88273 D37 2.88743 -0.00000 0.00008 -0.00011 -0.00003 2.88740 D38 1.58468 0.00000 0.00008 -0.00010 -0.00002 1.58466 D39 -0.04584 -0.00000 -0.00004 -0.00003 -0.00007 -0.04591 D40 -2.56347 -0.00000 0.00002 0.00002 0.00004 -2.56343 D41 2.45559 -0.00000 -0.00006 -0.00003 -0.00008 2.45551 D42 -0.06204 -0.00000 -0.00000 0.00003 0.00003 -0.06201 D43 0.07324 0.00000 0.00002 0.00005 0.00006 0.07331 D44 2.66079 0.00000 0.00003 0.00002 0.00005 2.66084 D45 -2.38623 -0.00000 0.00001 0.00002 0.00003 -2.38620 D46 0.20132 -0.00000 0.00003 -0.00001 0.00002 0.20133 D47 -2.89106 0.00000 0.00013 0.00005 0.00017 -2.89089 D48 0.26512 0.00000 0.00011 0.00004 0.00015 0.26527 D49 -0.30403 -0.00000 0.00007 -0.00002 0.00006 -0.30398 D50 2.85215 -0.00000 0.00006 -0.00002 0.00003 2.85218 D51 2.26879 0.00000 0.00014 0.00005 0.00019 2.26898 D52 -0.85822 0.00000 0.00012 0.00004 0.00017 -0.85805 D53 0.10444 -0.00000 -0.00019 -0.00003 -0.00022 0.10423 D54 3.08589 -0.00000 -0.00015 -0.00003 -0.00019 3.08571 D55 -2.44251 0.00000 -0.00012 0.00003 -0.00009 -2.44261 D56 0.53894 0.00000 -0.00009 0.00002 -0.00006 0.53887 D57 1.27813 -0.00000 -0.00020 -0.00004 -0.00024 1.27789 D58 -2.02361 -0.00000 -0.00016 -0.00005 -0.00021 -2.02381 D59 -0.19079 0.00000 -0.00008 0.00000 -0.00008 -0.19088 D60 -2.54809 -0.00000 -0.00006 -0.00001 -0.00007 -2.54816 D61 2.32840 0.00000 -0.00001 0.00007 0.00006 2.32846 D62 -0.02890 0.00000 0.00002 0.00006 0.00008 -0.02882 D63 3.13834 -0.00000 -0.00001 0.00001 -0.00001 3.13834 D64 -0.20459 -0.00000 -0.00003 0.00001 -0.00002 -0.20461 D65 -0.01795 -0.00000 0.00000 0.00001 0.00002 -0.01793 D66 2.92231 -0.00000 -0.00001 0.00001 0.00000 2.92231 D67 -2.82162 -0.00000 -0.00002 -0.00002 -0.00004 -2.82166 D68 0.53953 -0.00000 -0.00000 -0.00001 -0.00001 0.53951 D69 0.51693 -0.00000 0.00001 -0.00002 -0.00002 0.51691 D70 -2.40510 -0.00000 0.00002 -0.00002 0.00001 -2.40510 D71 -0.28367 0.00000 -0.00003 0.00004 0.00002 -0.28366 D72 2.62159 0.00000 -0.00004 0.00004 0.00000 2.62159 D73 2.71973 -0.00000 0.00011 -0.00005 0.00006 2.71980 D74 -0.25447 -0.00000 0.00007 -0.00004 0.00003 -0.25444 D75 -0.14529 -0.00000 0.00007 -0.00012 -0.00004 -0.14533 D76 2.98355 -0.00000 0.00008 -0.00006 0.00002 2.98357 D77 1.17086 -0.00000 0.00010 -0.00010 0.00000 1.17087 D78 -1.98348 0.00000 0.00011 -0.00004 0.00007 -1.98342 D79 -2.75738 -0.00000 0.00007 -0.00009 -0.00002 -2.75740 D80 0.37146 0.00000 0.00007 -0.00003 0.00004 0.37150 D81 0.01201 -0.00000 0.00002 -0.00009 -0.00007 0.01194 D82 -3.13792 -0.00000 0.00000 -0.00006 -0.00005 -3.13797 D83 -3.12448 -0.00000 0.00002 -0.00001 0.00001 -3.12447 D84 0.00877 0.00000 0.00000 0.00002 0.00003 0.00880 D85 -3.00722 0.00000 0.00013 0.00011 0.00024 -3.00698 D86 0.13506 0.00000 0.00013 0.00010 0.00023 0.13529 D87 0.14307 0.00000 0.00015 0.00007 0.00022 0.14329 D88 -2.99784 0.00000 0.00015 0.00006 0.00021 -2.99762 D89 -3.13343 -0.00000 0.00001 -0.00000 0.00001 -3.13342 D90 0.01849 0.00000 0.00002 0.00000 0.00003 0.01851 D91 0.00748 0.00000 0.00001 0.00000 0.00001 0.00749 D92 -3.12379 0.00000 0.00002 0.00001 0.00003 -3.12376 D93 3.13490 0.00000 -0.00001 0.00001 -0.00000 3.13490 D94 -0.00551 0.00000 -0.00001 0.00000 -0.00000 -0.00551 D95 -0.00602 -0.00000 -0.00000 -0.00000 -0.00001 -0.00602 D96 3.13675 -0.00000 -0.00001 -0.00000 -0.00001 3.13674 D97 -0.00382 0.00000 -0.00000 -0.00000 -0.00001 -0.00383 D98 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D99 3.12758 -0.00000 -0.00002 -0.00001 -0.00003 3.12755 D100 -0.00905 -0.00000 -0.00001 -0.00001 -0.00002 -0.00906 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D103 3.13528 -0.00000 -0.00001 -0.00001 -0.00001 3.13527 D104 -0.00337 -0.00000 -0.00001 -0.00001 -0.00001 -0.00338 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14000 D107 3.14147 0.00000 0.00000 0.00000 0.00001 3.14147 D108 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D109 0.00093 -0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13942 D112 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000871 0.000006 NO RMS Displacement 0.000181 0.000004 NO Predicted change in Energy=-7.812835D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.579102 5.333248 7.261575 2 9 0 -1.127588 7.968178 3.818191 3 9 0 3.875457 9.622253 3.827669 4 8 0 3.099405 5.641958 4.899146 5 1 0 3.278810 5.389133 3.971661 6 7 0 5.299099 7.394655 0.961783 7 7 0 4.423884 5.993861 2.492585 8 7 0 4.968975 7.071064 3.098242 9 7 0 2.035577 7.549652 8.474646 10 7 0 -0.329716 9.374383 15.481587 11 6 0 4.643912 6.236283 1.212553 12 6 0 5.481576 7.894578 2.169724 13 6 0 4.924626 7.192368 4.546413 14 6 0 3.517117 6.947815 5.054979 15 6 0 2.405492 8.022515 4.909375 16 6 0 1.045777 7.534845 4.562622 17 6 0 0.101515 8.394772 4.137777 18 6 0 0.338374 9.826807 4.265079 19 6 0 1.627431 10.192153 4.201788 20 6 0 2.655250 9.363309 4.345584 21 6 0 3.040347 7.600697 6.286307 22 6 0 2.257820 6.937599 7.349720 23 6 0 0.953824 5.545911 8.844142 24 6 0 1.297036 6.773659 9.340277 25 6 0 0.946997 7.315611 10.666687 26 6 0 0.338655 6.516590 11.643110 27 6 0 0.006611 7.041804 12.881644 28 6 0 0.286159 8.384285 13.162088 29 6 0 0.898974 9.190816 12.197643 30 6 0 1.225724 8.655939 10.960526 31 6 0 -0.055024 8.933286 14.447157 32 1 0 4.319679 5.553195 0.441153 33 1 0 5.959135 8.830790 2.419565 34 1 0 0.815696 6.481909 4.667488 35 1 0 -0.478161 10.461655 4.603166 36 1 0 3.662178 8.394446 6.688481 37 1 0 0.372083 4.765573 9.312156 38 1 0 0.129234 5.471450 11.441675 39 1 0 -0.463223 6.420676 13.635867 40 1 0 1.113775 10.229524 12.422667 41 1 0 1.700497 9.270068 10.204590 42 1 0 5.293456 8.179727 4.814144 43 1 0 5.569453 6.426958 4.987765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111353 0.000000 3 F 5.954874 5.269394 0.000000 4 O 2.826250 4.944415 4.194410 0.000000 5 H 3.703466 5.107972 4.277385 0.977924 0.000000 6 N 7.600997 7.056225 3.899007 4.838743 4.142831 7 N 5.592178 6.039371 3.904926 2.769407 1.965847 8 N 5.643100 6.204130 2.869915 2.963257 2.539371 9 N 2.567559 5.644763 5.410659 4.189896 5.146877 10 N 9.356440 11.774923 12.391881 11.733623 12.703624 11 C 6.840994 6.564985 4.346740 4.041002 3.192780 12 C 6.907724 6.812042 2.883272 4.266003 3.791623 13 C 4.692650 6.145038 2.742570 2.420666 2.508128 14 C 3.351386 4.913662 2.964341 1.379866 1.913075 15 C 3.667141 3.698148 2.426942 2.479651 2.928598 16 C 3.523608 2.337835 3.592286 2.813123 3.152737 17 C 4.616742 1.339706 3.980643 4.140654 4.376833 18 C 5.541703 2.408995 3.569891 5.053543 5.331529 19 C 5.742264 3.561368 2.349121 4.832938 5.084192 20 C 5.089449 4.066251 1.350627 3.788424 4.040138 21 C 2.868398 4.857811 3.290745 2.400909 3.210213 22 C 1.744239 4.999478 4.714760 2.896940 3.853758 23 C 1.714852 5.954816 7.093483 4.491740 5.401038 24 C 2.544671 6.148098 6.719494 4.924726 5.887816 25 C 3.990503 7.185516 7.789008 6.379538 7.346567 26 C 4.704983 8.092362 9.123334 7.339467 8.292575 27 C 6.080877 9.181000 10.178465 8.674400 9.634646 28 C 6.767318 9.459399 10.077053 9.149367 10.118836 29 C 6.301442 8.707296 8.893933 8.408587 9.369268 30 C 4.984716 7.551426 7.670234 7.023894 7.983196 31 C 8.201417 10.726451 11.344465 10.580538 11.550389 32 H 7.353726 6.849033 5.312537 4.622840 3.684401 33 H 7.406925 7.274744 2.636453 4.949245 4.630134 34 H 2.937942 2.589721 4.464212 2.444282 2.783032 35 H 6.131887 2.693579 4.501109 6.009665 6.343825 36 H 3.746809 5.600191 3.120456 3.330859 4.069396 37 H 2.446229 6.533708 8.120380 5.261273 6.112183 38 H 4.426563 8.119776 9.446504 7.187188 8.107263 39 H 6.781238 9.961069 11.192631 9.467260 10.414594 40 H 7.129300 9.174661 9.048186 9.032821 9.976786 41 H 4.916771 7.104863 6.746822 6.577831 7.510135 42 H 5.280984 6.501268 2.250498 3.355795 3.543443 43 H 4.721156 6.970913 3.798073 2.593302 2.712304 6 7 8 9 10 6 N 0.000000 7 N 2.252017 0.000000 8 N 2.185898 1.350670 0.000000 9 N 8.192540 6.626427 6.143255 0.000000 10 N 15.698012 14.238638 13.664868 7.617183 0.000000 11 C 1.354246 1.321235 2.087666 7.827282 15.433405 12 C 1.319978 2.199017 1.342789 7.193463 14.600227 13 C 3.609809 2.430096 1.453918 4.889302 12.326692 14 C 4.486578 2.880645 2.439652 3.775088 11.375434 15 C 4.934638 3.745692 3.279772 3.615466 11.003662 16 C 5.574625 4.251034 4.213192 4.035326 11.157942 17 C 6.172687 5.210941 5.150244 4.823200 11.394192 18 C 6.437074 5.875764 5.513447 5.078029 11.245491 19 C 5.639572 5.326084 4.703714 5.040507 11.477502 20 C 4.723944 4.232593 3.487631 4.552197 11.529125 21 C 5.787484 4.346081 3.763493 2.408525 9.952711 22 C 7.089712 5.401318 5.044129 1.299792 8.874712 23 C 9.188626 7.251499 7.173764 2.306880 7.769192 24 C 9.305982 7.568100 7.248074 1.377290 6.864822 25 C 10.636362 8.980629 8.574233 2.458623 5.389972 26 C 11.809647 10.034662 9.734581 3.739777 4.831936 27 C 13.046763 11.337681 10.969998 4.878140 3.509095 28 C 13.227108 11.690731 11.177402 5.072395 2.596088 29 C 12.199665 10.808961 10.191042 4.224452 3.511078 30 C 10.870054 9.435089 8.850947 2.838896 4.834827 31 C 14.590728 13.100100 12.550152 6.477341 1.157613 32 H 2.149719 2.100814 3.128200 8.587198 16.199784 33 H 2.150177 3.226529 2.130177 7.328002 14.507293 34 H 5.887806 4.241157 4.478768 4.137951 11.252693 35 H 7.486181 6.960301 6.590311 5.457747 10.933629 36 H 6.039384 4.893725 4.043374 2.559276 9.706400 37 H 10.045710 8.026975 8.065943 3.349587 7.732757 38 H 11.842904 9.939977 9.777256 4.093450 5.635992 39 H 13.956554 12.175332 11.873218 5.844381 3.485526 40 H 12.526184 11.291775 10.572764 4.859867 3.488828 41 H 10.094384 8.810527 8.125192 2.462685 5.655028 42 H 3.931546 3.305117 2.068512 4.940652 12.117822 43 H 4.149465 2.779536 2.084644 5.089897 12.393862 11 12 13 14 15 11 C 0.000000 12 C 2.089928 0.000000 13 C 3.479586 2.540067 0.000000 14 C 4.066963 3.616650 1.516420 0.000000 15 C 4.676285 4.121206 2.677110 1.553026 0.000000 16 C 5.084860 5.052888 3.893972 2.587381 1.485559 17 C 5.818023 5.750521 4.987501 3.821162 2.458099 18 C 6.383372 5.880182 5.296520 4.360842 2.818433 19 C 5.803757 4.925704 4.470902 3.850269 2.411097 20 C 4.852726 3.857415 3.146964 2.660952 1.475794 21 C 5.493272 4.795021 2.597013 1.473002 1.573821 22 C 6.621941 6.175821 3.877537 2.617588 2.674721 23 C 8.504970 8.400275 6.078533 4.784721 4.870657 24 C 8.806262 8.377569 6.026265 4.829375 4.735104 25 C 10.208466 9.648626 7.300307 6.183207 5.981101 26 C 11.287618 10.867084 8.476492 7.327485 7.202972 27 C 12.582571 12.060169 9.679133 8.578413 8.382929 28 C 12.899431 12.168165 9.857277 8.844645 8.528172 29 C 11.976060 11.101334 8.873612 7.931164 7.533483 30 C 10.609511 9.796435 7.547501 6.560766 6.197540 31 C 14.300650 13.508080 11.218398 10.242817 9.892064 32 H 1.080182 3.133694 4.461614 4.886355 5.452216 33 H 3.149311 1.080266 2.877171 4.056409 4.413710 34 H 5.162572 5.477672 4.171656 2.768554 2.226977 35 H 7.455580 6.930367 6.315186 5.339799 3.789278 36 H 5.967182 4.896860 2.761743 2.186804 2.209708 37 H 9.274432 9.322656 7.023339 5.725118 5.841824 38 H 11.207240 10.976711 8.573330 7.378841 7.372939 39 H 13.433375 12.999440 10.594461 9.473785 9.324542 40 H 12.412675 11.386505 9.261873 8.415966 7.936560 41 H 9.936009 8.985967 6.835702 5.933924 5.485682 42 H 4.143711 2.666394 1.087471 2.175084 2.893807 43 H 3.891685 3.178519 1.093822 2.118465 3.544375 16 17 18 19 20 16 C 0.000000 17 C 1.345957 0.000000 18 C 2.417031 1.457062 0.000000 19 C 2.744050 2.358622 1.341325 0.000000 20 C 2.445565 2.739126 2.364154 1.328183 0.000000 21 C 2.636994 3.726053 4.042472 3.613474 2.649813 22 C 3.097364 4.133955 4.641853 4.571541 3.881604 23 C 4.721835 5.567074 6.298624 6.602481 6.140391 24 C 4.844432 5.578825 5.999865 6.180561 5.787745 25 C 6.108800 6.671289 6.903413 7.108615 6.860579 26 C 7.188197 7.740402 8.086586 8.399046 8.168495 27 C 8.398159 8.848431 9.061539 9.375055 9.234121 28 C 8.674640 9.026205 9.013343 9.238743 9.181603 29 C 7.813919 8.138247 7.977739 8.091169 8.047924 30 C 6.497877 6.919679 6.854730 6.942756 6.804511 31 C 10.043477 10.324622 10.228776 10.458633 10.467679 32 H 5.624222 6.287488 6.981186 6.550610 5.703671 33 H 5.514821 6.119974 5.999243 4.877836 3.861189 34 H 1.082870 2.109429 3.402662 3.826447 3.433663 35 H 3.300038 2.196501 1.088148 2.160383 3.330312 36 H 3.479044 4.380002 4.355710 3.681792 2.727960 37 H 5.539026 6.326017 7.147741 7.559070 7.142749 38 H 7.240098 7.867242 8.397404 8.771864 8.478316 39 H 9.265108 9.717494 10.002797 10.372884 10.231975 40 H 8.309406 8.545782 8.204247 8.236996 8.268358 41 H 5.938978 6.334754 6.119079 6.073649 5.937020 42 H 4.303710 5.240227 5.250446 4.226651 2.929257 43 H 4.676730 5.873085 6.280560 5.507630 4.186542 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888218 2.422911 0.000000 24 C 3.612458 2.216371 1.367957 0.000000 25 C 4.863241 3.586561 2.540384 1.474993 0.000000 26 C 6.096701 4.721614 3.025702 2.507512 1.400684 27 C 7.281097 5.973356 4.408665 3.778674 2.421844 28 C 7.448216 6.305868 5.210259 4.268750 2.793886 29 C 6.485202 5.515959 4.953212 3.763727 2.421266 30 C 5.123935 4.129871 3.771642 2.484607 1.400183 31 C 8.829303 7.726942 6.624640 5.707213 4.232360 32 H 6.324143 7.341398 9.052030 9.477358 10.910666 33 H 4.998414 6.449056 8.781728 8.594370 9.768946 34 H 2.970073 3.079244 4.282477 4.706566 6.058274 35 H 4.837142 5.239096 6.648383 6.260420 6.978177 36 H 1.085567 2.128817 4.482879 3.905493 4.935810 37 H 4.930854 3.482076 1.079995 2.211049 2.944142 38 H 6.291748 4.839894 2.726293 2.734115 2.161081 39 H 8.226997 6.869274 5.072856 4.655663 3.406707 40 H 6.948188 6.154706 5.896410 4.634406 3.406196 41 H 4.464856 3.728445 4.034561 2.672430 2.145041 42 H 2.753006 4.145735 6.481533 6.199539 7.341026 43 H 3.075753 4.099573 6.078809 6.108855 7.376107 26 27 28 29 30 26 C 0.000000 27 C 1.385665 0.000000 28 C 2.407973 1.399662 0.000000 29 C 2.788001 2.425371 1.398638 0.000000 30 C 2.414462 2.789689 2.409036 1.386837 0.000000 31 C 3.722644 2.456081 1.438475 2.456980 3.724760 32 H 11.927301 13.250823 13.642087 12.772962 11.395472 33 H 11.046225 12.169145 12.156637 11.015700 9.766461 34 H 6.992001 8.272875 8.721105 8.003021 6.670596 35 H 8.111198 8.970150 8.840520 7.822251 6.824944 36 H 6.254638 7.317655 7.301041 6.214528 4.924942 37 H 2.915566 4.249240 5.284358 5.309089 4.310542 38 H 1.084782 2.134141 3.386599 3.872683 3.402171 39 H 2.150183 1.084157 2.154484 3.405546 3.873809 40 H 3.872260 3.405588 2.153276 1.084292 2.150943 41 H 3.391990 3.873116 3.395844 2.149646 1.083514 42 H 8.599468 9.712371 9.736685 8.651579 7.385880 43 H 8.465394 9.676599 9.927934 9.024113 7.714286 31 32 33 34 35 31 C 0.000000 32 H 15.057596 0.000000 33 H 13.447809 4.164680 0.000000 34 H 10.119750 5.567972 6.084847 0.000000 35 H 9.970914 8.027117 6.990466 4.185281 0.000000 36 H 8.620035 6.894499 4.867242 3.980537 5.075855 37 H 6.627253 9.741589 9.759556 4.971473 7.439278 38 H 4.588156 11.771916 11.254838 6.883449 8.487419 39 H 2.671708 14.061619 13.147652 9.059316 9.895424 40 H 2.672992 13.255284 11.202500 8.618368 7.983279 41 H 4.603765 10.770328 8.884569 6.262284 6.127184 42 H 11.043959 5.193261 2.569245 4.791078 6.209934 43 H 11.287007 4.795527 3.539196 4.764851 7.280133 36 37 38 39 40 36 H 0.000000 37 H 5.556718 0.000000 38 H 6.604427 2.256566 0.000000 39 H 8.317504 4.704421 2.463029 0.000000 40 H 6.537795 6.330888 4.956907 4.297219 0.000000 41 H 4.120428 4.780335 4.292872 4.957255 2.486899 42 H 2.494055 7.490559 8.827691 10.679719 8.919699 43 H 3.225080 6.962271 8.494818 10.544329 9.465217 41 42 43 41 H 0.000000 42 H 6.569254 0.000000 43 H 7.089947 1.782840 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253245 0.0636613 0.0617109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4496034248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000227 0.000200 -0.000129 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 419. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2774 1328. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2119 1819. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262771 A.U. after 6 cycles NFock= 6 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 0.000006356 0.000008431 0.000002070 2 9 -0.000003564 -0.000003442 -0.000001235 3 9 0.000000112 -0.000000155 -0.000000890 4 8 -0.000006508 0.000010782 0.000014753 5 1 0.000007401 -0.000000613 -0.000011629 6 7 -0.000003612 -0.000005375 0.000008424 7 7 0.000005186 -0.000000391 0.000001605 8 7 0.000001457 -0.000002130 -0.000002876 9 7 0.000001699 -0.000001088 0.000001269 10 7 -0.000001925 -0.000002293 -0.000002098 11 6 -0.000002420 0.000005423 -0.000009693 12 6 0.000000233 0.000012346 0.000000407 13 6 -0.000004082 0.000006404 -0.000000420 14 6 0.000006739 -0.000011952 -0.000001939 15 6 -0.000008071 0.000007279 0.000001760 16 6 0.000004700 -0.000006164 0.000000311 17 6 0.000003066 0.000004944 0.000003395 18 6 -0.000004178 -0.000003221 -0.000000879 19 6 -0.000005163 -0.000006172 0.000004545 20 6 0.000001343 0.000000179 -0.000002851 21 6 -0.000002040 0.000001510 -0.000001822 22 6 0.000001091 -0.000003818 -0.000006886 23 6 -0.000004797 -0.000002679 0.000006100 24 6 0.000002729 -0.000001714 -0.000001867 25 6 -0.000000077 -0.000003007 0.000001477 26 6 0.000000234 -0.000000859 0.000006005 27 6 0.000002170 -0.000005307 -0.000005392 28 6 -0.000001564 0.000001807 0.000000773 29 6 -0.000000417 -0.000003224 -0.000002212 30 6 -0.000000383 0.000003915 0.000001409 31 6 0.000003783 -0.000001418 0.000001473 32 1 0.000000932 0.000001086 0.000000320 33 1 -0.000000169 0.000002168 -0.000002064 34 1 -0.000000236 -0.000000718 0.000000444 35 1 -0.000002852 -0.000000791 -0.000001637 36 1 -0.000001008 0.000001313 -0.000000742 37 1 0.000001987 -0.000002370 -0.000000010 38 1 0.000002432 -0.000002021 -0.000000220 39 1 0.000001415 -0.000002280 0.000000790 40 1 -0.000001262 0.000000337 -0.000000167 41 1 -0.000001133 -0.000000039 0.000000927 42 1 0.000000686 0.000002527 -0.000001816 43 1 -0.000000289 0.000002789 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014753 RMS 0.000004099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012445 RMS 0.000001992 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= -9.46D-09 DEPred=-7.81D-09 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.52D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00571 0.01025 0.01057 0.01172 Eigenvalues --- 0.01452 0.01477 0.01565 0.01722 0.01787 Eigenvalues --- 0.01855 0.01868 0.01938 0.02051 0.02092 Eigenvalues --- 0.02096 0.02146 0.02152 0.02182 0.02182 Eigenvalues --- 0.02206 0.02213 0.02215 0.02324 0.02376 Eigenvalues --- 0.02400 0.02449 0.02482 0.02533 0.02568 Eigenvalues --- 0.02611 0.02736 0.02954 0.03597 0.04610 Eigenvalues --- 0.05350 0.05638 0.05902 0.05963 0.07104 Eigenvalues --- 0.07357 0.09086 0.09212 0.11200 0.12799 Eigenvalues --- 0.13275 0.15445 0.15805 0.15928 0.15991 Eigenvalues --- 0.15998 0.16001 0.16005 0.16033 0.16096 Eigenvalues --- 0.16482 0.17652 0.17853 0.20363 0.21143 Eigenvalues --- 0.21914 0.22075 0.22931 0.23100 0.23383 Eigenvalues --- 0.23740 0.23994 0.24289 0.24607 0.24702 Eigenvalues --- 0.25001 0.25110 0.25699 0.26199 0.28031 Eigenvalues --- 0.29396 0.29754 0.30716 0.31946 0.33135 Eigenvalues --- 0.33317 0.33636 0.34297 0.34410 0.34852 Eigenvalues --- 0.34981 0.35131 0.35200 0.35312 0.35381 Eigenvalues --- 0.35418 0.35444 0.35622 0.35668 0.35882 Eigenvalues --- 0.36002 0.36026 0.37346 0.40340 0.41962 Eigenvalues --- 0.42445 0.42814 0.44523 0.45734 0.46311 Eigenvalues --- 0.46484 0.47460 0.48003 0.48750 0.49305 Eigenvalues --- 0.50189 0.51784 0.52014 0.54185 0.54342 Eigenvalues --- 0.55165 0.56670 0.58255 0.60311 0.62700 Eigenvalues --- 0.64506 0.66391 1.29644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.89103046D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.62032 -0.62032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016798 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 3.29613 -0.00001 -0.00002 -0.00001 -0.00002 3.29611 R2 3.24060 0.00000 0.00000 0.00000 0.00001 3.24061 R3 2.53168 0.00000 0.00002 0.00000 0.00002 2.53170 R4 2.55231 0.00000 -0.00001 0.00000 -0.00001 2.55231 R5 1.84801 0.00001 0.00002 0.00001 0.00002 1.84803 R6 2.60757 -0.00001 -0.00002 -0.00001 -0.00002 2.60755 R7 2.55915 -0.00000 -0.00001 -0.00000 -0.00001 2.55914 R8 2.49440 -0.00000 0.00001 -0.00000 0.00001 2.49440 R9 2.55240 0.00000 -0.00001 0.00000 -0.00001 2.55239 R10 2.49677 0.00000 0.00001 -0.00000 0.00001 2.49678 R11 2.53750 0.00000 -0.00000 0.00000 0.00000 2.53750 R12 2.74751 0.00000 -0.00000 0.00000 0.00000 2.74751 R13 2.45625 0.00000 0.00000 0.00000 0.00001 2.45626 R14 2.60270 0.00000 -0.00001 0.00001 -0.00001 2.60270 R15 2.18757 -0.00000 -0.00000 0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00001 -0.00000 0.00000 2.04125 R17 2.04141 -0.00000 0.00000 -0.00000 0.00000 2.04141 R18 2.86562 0.00000 -0.00001 0.00000 -0.00001 2.86561 R19 2.05502 0.00000 0.00000 -0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00001 -0.00000 0.00001 2.06703 R21 2.93479 0.00000 0.00005 -0.00001 0.00004 2.93484 R22 2.78357 -0.00000 0.00000 0.00000 0.00001 2.78358 R23 2.80730 -0.00000 -0.00000 0.00000 -0.00000 2.80730 R24 2.78885 -0.00000 0.00000 0.00000 0.00000 2.78885 R25 2.97409 -0.00000 -0.00001 -0.00001 -0.00002 2.97407 R26 2.54349 0.00000 0.00000 0.00000 0.00000 2.54349 R27 2.04633 -0.00000 0.00000 -0.00000 0.00000 2.04633 R28 2.75345 -0.00000 -0.00002 0.00001 -0.00001 2.75344 R29 2.53474 -0.00000 0.00000 -0.00001 -0.00001 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00001 -0.00001 2.50990 R32 2.79200 0.00000 -0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 0.00001 -0.00000 0.00000 2.05143 R34 2.58506 -0.00000 -0.00000 -0.00000 -0.00000 2.58506 R35 2.04089 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 0.00000 -0.00000 0.00000 2.78733 R37 2.64691 0.00000 -0.00000 0.00000 -0.00000 2.64691 R38 2.64596 0.00000 -0.00001 0.00000 -0.00001 2.64595 R39 2.61853 -0.00001 0.00000 -0.00001 -0.00000 2.61853 R40 2.04994 0.00000 0.00001 -0.00000 0.00000 2.04994 R41 2.64498 0.00000 -0.00000 0.00000 -0.00000 2.64498 R42 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00001 -0.00001 0.00001 2.71833 R45 2.62074 -0.00000 0.00001 -0.00000 0.00000 2.62075 R46 2.04901 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04755 -0.00000 0.00000 -0.00000 0.00000 2.04755 A1 1.55197 0.00001 -0.00001 0.00002 0.00001 1.55198 A2 1.87155 -0.00001 0.00003 -0.00002 0.00000 1.87155 A3 1.79403 0.00001 0.00001 0.00001 0.00002 1.79405 A4 1.79352 0.00000 0.00001 -0.00001 0.00000 1.79353 A5 1.91039 0.00000 -0.00000 0.00001 0.00001 1.91040 A6 2.09540 0.00000 0.00002 -0.00001 0.00001 2.09541 A7 2.27736 -0.00000 -0.00002 -0.00000 -0.00002 2.27735 A8 1.95016 0.00000 -0.00000 0.00001 0.00000 1.95016 A9 2.00084 -0.00000 -0.00002 0.00000 -0.00001 2.00083 A10 2.15783 0.00000 -0.00000 0.00001 0.00000 2.15784 A11 2.12451 0.00000 0.00002 -0.00001 0.00001 2.12452 A12 1.92596 -0.00001 -0.00001 -0.00001 -0.00002 1.92594 A13 2.21554 0.00000 -0.00001 0.00000 -0.00001 2.21553 A14 2.14164 0.00000 0.00001 0.00001 0.00002 2.14166 A15 1.92720 0.00000 -0.00001 0.00001 0.00000 1.92720 A16 1.88665 -0.00000 0.00000 -0.00001 -0.00000 1.88665 A17 1.90237 0.00000 -0.00001 0.00000 -0.00001 1.90236 A18 1.95914 0.00000 0.00001 -0.00000 0.00001 1.95916 A19 1.87445 -0.00000 0.00000 0.00000 0.00000 1.87445 A20 1.91352 -0.00000 0.00000 -0.00000 0.00000 1.91352 A21 1.97765 0.00000 -0.00000 0.00001 0.00001 1.97766 A22 2.01265 -0.00000 -0.00002 -0.00000 -0.00002 2.01264 A23 1.99971 -0.00000 -0.00000 -0.00000 -0.00000 1.99971 A24 2.11920 -0.00000 0.00001 -0.00000 0.00001 2.11921 A25 2.10516 0.00000 0.00001 -0.00001 0.00001 2.10517 A26 2.03741 -0.00000 -0.00003 0.00001 -0.00002 2.03739 A27 2.14526 -0.00000 -0.00003 -0.00002 -0.00004 2.14521 A28 1.94333 0.00000 0.00001 -0.00000 0.00001 1.94333 A29 2.07767 -0.00000 0.00003 0.00000 0.00003 2.07769 A30 2.10537 0.00000 0.00001 0.00001 0.00002 2.10538 A31 2.10142 -0.00000 -0.00001 -0.00000 -0.00001 2.10141 A32 2.08411 0.00000 0.00001 0.00000 0.00001 2.08412 A33 2.09756 0.00000 -0.00000 -0.00000 -0.00000 2.09756 A34 2.11238 -0.00000 -0.00002 0.00000 -0.00002 2.11236 A35 2.07480 -0.00000 0.00000 -0.00000 0.00000 2.07480 A36 2.07865 0.00000 0.00001 0.00000 0.00002 2.07866 A37 2.00402 -0.00000 0.00000 -0.00002 -0.00002 2.00400 A38 2.06981 0.00000 0.00002 0.00001 0.00003 2.06984 A39 2.18572 0.00000 -0.00002 0.00001 -0.00001 2.18572 A40 2.17562 0.00000 0.00000 0.00004 0.00004 2.17566 A41 2.06414 -0.00000 0.00000 0.00000 0.00001 2.06415 A42 2.13882 0.00000 -0.00000 0.00001 0.00001 2.13883 A43 2.06844 -0.00000 0.00000 -0.00003 -0.00002 2.06841 A44 2.18239 -0.00000 -0.00001 -0.00001 -0.00001 2.18237 A45 2.03574 -0.00000 -0.00001 -0.00000 -0.00001 2.03573 A46 2.13691 0.00000 0.00000 0.00002 0.00002 2.13693 A47 1.93823 -0.00000 -0.00002 0.00001 -0.00001 1.93822 A48 1.94432 0.00000 0.00001 -0.00001 0.00000 1.94432 A49 1.99361 -0.00000 0.00001 -0.00001 -0.00001 1.99360 A50 2.19264 0.00000 0.00000 0.00001 0.00001 2.19265 A51 2.09688 0.00000 -0.00001 0.00001 -0.00000 2.09687 A52 1.93320 -0.00001 0.00000 -0.00001 -0.00001 1.93319 A53 2.10217 0.00000 -0.00002 0.00001 -0.00001 2.10216 A54 2.24780 0.00000 0.00001 0.00001 0.00002 2.24782 A55 1.99573 0.00000 -0.00000 0.00000 0.00000 1.99573 A56 2.07765 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.20977 -0.00000 0.00000 -0.00001 -0.00001 2.20977 A58 2.11806 -0.00000 -0.00000 -0.00000 -0.00000 2.11806 A59 2.08656 0.00000 -0.00000 0.00000 0.00000 2.08656 A60 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A61 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A62 2.09903 -0.00000 -0.00000 -0.00000 -0.00001 2.09902 A63 2.07704 0.00000 0.00000 0.00000 0.00001 2.07705 A64 2.08838 -0.00000 0.00000 -0.00000 0.00000 2.08838 A65 2.10424 -0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09056 0.00000 -0.00000 0.00000 -0.00000 2.09055 A67 2.09722 0.00000 -0.00000 0.00000 -0.00000 2.09722 A68 2.09173 -0.00000 0.00000 -0.00000 0.00000 2.09173 A69 2.09424 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 0.00000 -0.00000 0.00000 -0.00000 2.08990 A72 2.10356 -0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 -0.00000 -0.00000 -0.00000 -0.00000 2.10539 A74 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A75 2.10248 -0.00000 0.00000 -0.00000 0.00000 2.10248 A76 3.14094 -0.00000 0.00002 -0.00003 -0.00001 3.14093 A77 3.14177 -0.00000 0.00007 -0.00011 -0.00003 3.14174 D1 0.01117 0.00000 -0.00004 0.00003 -0.00001 0.01116 D2 3.14073 0.00000 -0.00001 0.00001 0.00000 3.14073 D3 -0.01252 -0.00000 0.00005 -0.00005 0.00000 -0.01252 D4 3.12439 -0.00000 0.00000 -0.00001 -0.00000 3.12438 D5 -0.87256 0.00000 0.00006 0.00010 0.00015 -0.87241 D6 1.68061 0.00000 0.00005 0.00010 0.00016 1.68077 D7 2.90102 0.00000 0.00003 0.00009 0.00013 2.90115 D8 -0.00774 -0.00000 0.00004 -0.00010 -0.00006 -0.00779 D9 3.13389 0.00000 -0.00000 0.00003 0.00003 3.13392 D10 0.00719 0.00000 -0.00001 0.00001 0.00001 0.00720 D11 -3.12387 0.00000 -0.00001 0.00002 0.00001 -3.12386 D12 -0.00016 -0.00000 0.00005 -0.00012 -0.00007 -0.00023 D13 3.13402 -0.00000 -0.00003 -0.00012 -0.00015 3.13387 D14 0.00500 0.00000 -0.00006 0.00014 0.00008 0.00507 D15 -3.13663 -0.00000 -0.00001 0.00001 -0.00000 -3.13663 D16 -0.00470 0.00000 -0.00003 0.00007 0.00004 -0.00466 D17 3.12689 0.00000 -0.00003 0.00006 0.00003 3.12693 D18 -3.13785 0.00000 0.00006 0.00006 0.00013 -3.13772 D19 -0.00626 0.00000 0.00007 0.00005 0.00012 -0.00614 D20 -0.86266 -0.00000 -0.00003 -0.00008 -0.00011 -0.86277 D21 -3.01193 -0.00000 -0.00004 -0.00008 -0.00012 -3.01205 D22 1.19246 -0.00000 -0.00004 -0.00008 -0.00011 1.19235 D23 2.26974 -0.00000 -0.00013 -0.00007 -0.00020 2.26953 D24 0.12047 -0.00000 -0.00014 -0.00007 -0.00021 0.12025 D25 -1.95832 -0.00000 -0.00014 -0.00007 -0.00021 -1.95853 D26 -0.00648 -0.00000 0.00003 -0.00001 0.00001 -0.00647 D27 -3.13676 0.00000 -0.00001 0.00001 0.00000 -3.13676 D28 -0.00359 -0.00000 0.00001 -0.00002 -0.00001 -0.00360 D29 -3.13754 -0.00000 0.00000 -0.00001 -0.00001 -3.13755 D30 1.18949 -0.00000 -0.00005 -0.00005 -0.00010 1.18939 D31 -1.32357 -0.00000 -0.00004 -0.00006 -0.00009 -1.32366 D32 -2.62630 0.00000 -0.00003 -0.00005 -0.00008 -2.62638 D33 -2.98720 -0.00000 -0.00004 -0.00006 -0.00010 -2.98730 D34 0.78293 -0.00000 -0.00003 -0.00006 -0.00009 0.78284 D35 -0.51980 0.00000 -0.00002 -0.00005 -0.00007 -0.51988 D36 -0.88273 -0.00000 -0.00003 -0.00006 -0.00009 -0.88282 D37 2.88740 -0.00000 -0.00002 -0.00006 -0.00008 2.88732 D38 1.58466 -0.00000 -0.00001 -0.00005 -0.00007 1.58460 D39 -0.04591 -0.00000 -0.00005 0.00000 -0.00004 -0.04595 D40 -2.56343 -0.00000 0.00002 0.00002 0.00004 -2.56339 D41 2.45551 0.00000 -0.00005 0.00001 -0.00004 2.45547 D42 -0.06201 0.00000 0.00002 0.00003 0.00005 -0.06197 D43 0.07331 0.00000 0.00004 0.00003 0.00007 0.07337 D44 2.66084 0.00000 0.00003 -0.00001 0.00002 2.66086 D45 -2.38620 -0.00000 0.00002 0.00002 0.00004 -2.38616 D46 0.20133 -0.00000 0.00001 -0.00002 -0.00000 0.20133 D47 -2.89089 0.00000 0.00011 -0.00002 0.00009 -2.89080 D48 0.26527 0.00000 0.00009 -0.00002 0.00007 0.26534 D49 -0.30398 -0.00000 0.00004 -0.00004 -0.00000 -0.30398 D50 2.85218 -0.00000 0.00002 -0.00004 -0.00002 2.85216 D51 2.26898 0.00000 0.00012 -0.00003 0.00009 2.26907 D52 -0.85805 0.00000 0.00010 -0.00003 0.00007 -0.85798 D53 0.10423 0.00000 -0.00013 0.00006 -0.00007 0.10415 D54 3.08571 -0.00000 -0.00012 0.00002 -0.00010 3.08561 D55 -2.44261 0.00000 -0.00006 0.00007 0.00002 -2.44259 D56 0.53887 0.00000 -0.00004 0.00003 -0.00001 0.53886 D57 1.27789 -0.00000 -0.00015 0.00006 -0.00008 1.27781 D58 -2.02381 -0.00000 -0.00013 0.00002 -0.00011 -2.02392 D59 -0.19088 0.00000 -0.00005 0.00003 -0.00002 -0.19090 D60 -2.54816 -0.00000 -0.00004 0.00001 -0.00004 -2.54820 D61 2.32846 0.00000 0.00004 0.00004 0.00008 2.32854 D62 -0.02882 0.00000 0.00005 0.00002 0.00006 -0.02876 D63 3.13834 -0.00000 -0.00000 -0.00002 -0.00003 3.13831 D64 -0.20461 -0.00000 -0.00001 0.00002 0.00001 -0.20460 D65 -0.01793 -0.00000 0.00001 -0.00002 -0.00001 -0.01794 D66 2.92231 0.00000 0.00000 0.00003 0.00003 2.92233 D67 -2.82166 0.00000 -0.00002 0.00003 0.00001 -2.82165 D68 0.53951 -0.00000 -0.00001 0.00002 0.00001 0.53952 D69 0.51691 -0.00000 -0.00001 -0.00001 -0.00002 0.51689 D70 -2.40510 -0.00000 0.00000 -0.00002 -0.00002 -2.40512 D71 -0.28366 0.00000 0.00001 0.00001 0.00002 -0.28364 D72 2.62159 0.00000 0.00000 0.00002 0.00002 2.62161 D73 2.71980 -0.00000 0.00004 -0.00006 -0.00003 2.71977 D74 -0.25444 -0.00000 0.00002 -0.00002 -0.00000 -0.25444 D75 -0.14533 -0.00000 -0.00002 -0.00010 -0.00013 -0.14546 D76 2.98357 -0.00000 0.00001 -0.00012 -0.00011 2.98346 D77 1.17087 -0.00000 0.00000 -0.00010 -0.00009 1.17077 D78 -1.98342 -0.00000 0.00004 -0.00012 -0.00008 -1.98350 D79 -2.75740 0.00000 -0.00001 -0.00007 -0.00009 -2.75748 D80 0.37150 -0.00000 0.00002 -0.00010 -0.00007 0.37143 D81 0.01194 0.00000 -0.00004 0.00005 0.00001 0.01195 D82 -3.13797 0.00000 -0.00003 0.00003 0.00000 -3.13797 D83 -3.12447 0.00000 0.00001 0.00001 0.00001 -3.12445 D84 0.00880 -0.00000 0.00002 -0.00001 0.00001 0.00881 D85 -3.00698 0.00000 0.00015 0.00001 0.00016 -3.00682 D86 0.13529 0.00000 0.00014 0.00002 0.00016 0.13546 D87 0.14329 0.00000 0.00014 0.00003 0.00016 0.14345 D88 -2.99762 0.00000 0.00013 0.00003 0.00017 -2.99746 D89 -3.13342 0.00000 0.00000 0.00000 0.00001 -3.13341 D90 0.01851 0.00000 0.00002 0.00000 0.00002 0.01853 D91 0.00749 0.00000 0.00001 -0.00000 0.00000 0.00750 D92 -3.12376 0.00000 0.00002 -0.00000 0.00002 -3.12374 D93 3.13490 -0.00000 -0.00000 -0.00001 -0.00001 3.13490 D94 -0.00551 -0.00000 -0.00000 -0.00000 -0.00001 -0.00552 D95 -0.00602 -0.00000 -0.00000 0.00000 -0.00000 -0.00603 D96 3.13674 -0.00000 -0.00001 0.00000 -0.00000 3.13674 D97 -0.00383 -0.00000 -0.00000 0.00000 -0.00000 -0.00383 D98 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D99 3.12755 -0.00000 -0.00002 0.00000 -0.00001 3.12754 D100 -0.00906 0.00000 -0.00001 0.00000 -0.00001 -0.00907 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14003 D103 3.13527 -0.00000 -0.00001 0.00000 -0.00001 3.13527 D104 -0.00338 0.00000 -0.00001 0.00000 -0.00000 -0.00339 D105 0.00282 0.00000 0.00000 -0.00000 0.00000 0.00282 D106 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00135 -0.00000 0.00000 -0.00001 -0.00000 -0.00135 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000832 0.000006 NO RMS Displacement 0.000168 0.000004 NO Predicted change in Energy=-3.622756D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578900 5.333376 7.261506 2 9 0 -1.127528 7.968240 3.817840 3 9 0 3.875531 9.622262 3.827693 4 8 0 3.099334 5.642044 4.899155 5 1 0 3.278891 5.389167 3.971701 6 7 0 5.299014 7.394535 0.961855 7 7 0 4.424095 5.993663 2.492738 8 7 0 4.969021 7.070980 3.098329 9 7 0 2.035528 7.549686 8.474666 10 7 0 -0.329551 9.374207 15.481744 11 6 0 4.643984 6.236093 1.212679 12 6 0 5.481479 7.894537 2.169769 13 6 0 4.924598 7.192408 4.546487 14 6 0 3.517074 6.947877 5.055004 15 6 0 2.405447 8.022604 4.909367 16 6 0 1.045757 7.534931 4.562519 17 6 0 0.101548 8.394855 4.137543 18 6 0 0.338403 9.826890 4.264771 19 6 0 1.627475 10.192191 4.201590 20 6 0 2.655283 9.363364 4.345525 21 6 0 3.040254 7.600778 6.286306 22 6 0 2.257716 6.937670 7.349706 23 6 0 0.953668 5.545992 8.844103 24 6 0 1.296969 6.773696 9.340281 25 6 0 0.946995 7.315603 10.666727 26 6 0 0.338805 6.516516 11.643189 27 6 0 0.006811 7.041686 12.881753 28 6 0 0.286258 8.384190 13.162190 29 6 0 0.898925 9.190785 12.197706 30 6 0 1.225627 8.655950 10.960555 31 6 0 -0.054872 8.933150 14.447295 32 1 0 4.319828 5.552928 0.441312 33 1 0 5.958922 8.830827 2.419541 34 1 0 0.815648 6.482003 4.667400 35 1 0 -0.478143 10.461795 4.602726 36 1 0 3.662082 8.394526 6.688493 37 1 0 0.371887 4.765657 9.312078 38 1 0 0.129476 5.471354 11.441757 39 1 0 -0.462903 6.420509 13.636012 40 1 0 1.113649 10.229511 12.422725 41 1 0 1.700287 9.270131 10.204588 42 1 0 5.293410 8.179793 4.814149 43 1 0 5.569418 6.427039 4.987927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111370 0.000000 3 F 5.954840 5.269391 0.000000 4 O 2.826252 4.944371 4.194359 0.000000 5 H 3.703499 5.108016 4.277360 0.977936 0.000000 6 N 7.600870 7.055936 3.898986 4.838610 4.142652 7 N 5.592161 6.039484 3.905093 2.769381 1.965766 8 N 5.643070 6.204086 2.869970 2.963202 2.539255 9 N 2.567546 5.645010 5.410687 4.189876 5.146891 10 N 9.356431 11.775405 12.391979 11.733605 12.703641 11 C 6.840902 6.564872 4.346833 4.040908 3.192642 12 C 6.907638 6.811795 2.883195 4.265899 3.791468 13 C 4.692657 6.145004 2.742516 2.420660 2.508069 14 C 3.351385 4.913659 2.964307 1.379854 1.913074 15 C 3.667108 3.698148 2.426947 2.479647 2.928671 16 C 3.523580 2.337835 3.592289 2.813099 3.152818 17 C 4.616748 1.339716 3.980638 4.140621 4.376891 18 C 5.541743 2.409000 3.569899 5.053526 5.331580 19 C 5.742258 3.561357 2.349122 4.832888 5.084198 20 C 5.089435 4.066261 1.350623 3.788392 4.040158 21 C 2.868394 4.857856 3.290723 2.400900 3.210229 22 C 1.744227 4.999603 4.714757 2.896923 3.853774 23 C 1.714856 5.954996 7.093491 4.491739 5.401070 24 C 2.544663 6.148372 6.719519 4.924708 5.887834 25 C 3.990496 7.185878 7.789055 6.379518 7.346583 26 C 4.704976 8.092819 9.123380 7.339429 8.292572 27 C 6.080868 9.181489 10.178525 8.674363 9.634644 28 C 6.767308 9.459845 10.077129 9.149344 10.118849 29 C 6.301431 8.707657 8.894013 8.408580 9.369296 30 C 4.984703 7.551732 7.670298 7.023887 7.983224 31 C 8.201411 10.726927 11.344554 10.580519 11.550406 32 H 7.353634 6.848968 5.312669 4.622760 3.684293 33 H 7.406847 7.274412 2.636244 4.949149 4.629988 34 H 2.937905 2.589708 4.464215 2.444272 2.783138 35 H 6.131983 2.693615 4.501107 6.009677 6.343899 36 H 3.746816 5.600245 3.120428 3.330852 4.069396 37 H 2.446228 6.533868 8.120382 5.261265 6.112206 38 H 4.426552 8.120259 9.446530 7.187129 8.107238 39 H 6.781234 9.961611 11.192692 9.467217 10.414586 40 H 7.129289 9.174980 9.048276 9.032823 9.976823 41 H 4.916757 7.105069 6.746886 6.577839 7.510177 42 H 5.281026 6.501218 2.250376 3.355797 3.543389 43 H 4.721175 6.970903 3.798006 2.593340 2.712270 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.185887 1.350665 0.000000 9 N 8.192480 6.626455 6.143251 0.000000 10 N 15.697994 14.238662 13.664871 7.617193 0.000000 11 C 1.354240 1.321239 2.087669 7.827261 15.433406 12 C 1.319981 2.199020 1.342789 7.193415 14.600212 13 C 3.609796 2.430098 1.453919 4.889270 12.326645 14 C 4.486500 2.880697 2.439648 3.775081 11.375435 15 C 4.934577 3.745882 3.279841 3.615501 11.003736 16 C 5.574467 4.251195 4.213206 4.035438 11.158131 17 C 6.172461 5.211095 5.150233 4.823404 11.394555 18 C 6.436867 5.875934 5.513460 5.078297 11.245958 19 C 5.639411 5.326246 4.703730 5.040686 11.477845 20 C 4.723856 4.232776 3.487679 4.552288 11.529299 21 C 5.787427 4.346147 3.763512 2.408527 9.952724 22 C 7.089630 5.401340 5.044120 1.299795 8.874724 23 C 9.188523 7.251489 7.173741 2.306880 7.769180 24 C 9.305902 7.568104 7.248055 1.377287 6.864823 25 C 10.636298 8.980637 8.574217 2.458624 5.389973 26 C 11.809550 10.034626 9.734524 3.739766 4.831936 27 C 13.046681 11.337653 10.969949 4.878133 3.509095 28 C 13.227067 11.690744 11.177392 5.072398 2.596091 29 C 12.199657 10.809015 10.191071 4.224465 3.511083 30 C 10.870034 9.435141 8.850974 2.838910 4.834834 31 C 14.590700 13.100121 12.550148 6.477349 1.157611 32 H 2.149718 2.100825 3.128206 8.587190 16.199799 33 H 2.150177 3.226538 2.130192 7.327952 14.507285 34 H 5.887643 4.241287 4.478771 4.138034 11.252838 35 H 7.485957 6.960473 6.590329 5.458099 10.934257 36 H 6.039363 4.893789 4.043407 2.559266 9.706398 37 H 10.045586 8.026941 8.065906 3.349594 7.732757 38 H 11.842765 9.939894 9.777156 4.093425 5.635997 39 H 13.956456 12.175282 11.873149 5.844373 3.485519 40 H 12.526208 11.291859 10.572822 4.859886 3.488835 41 H 10.094395 8.810618 8.125257 2.462712 5.655038 42 H 3.931517 3.305120 2.068510 4.940670 12.117835 43 H 4.149509 2.779487 2.084639 5.089799 12.393701 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479591 2.540057 0.000000 14 C 4.066942 3.616578 1.516414 0.000000 15 C 4.676341 4.121138 2.677131 1.553050 0.000000 16 C 5.084844 5.052742 3.893968 2.587389 1.485559 17 C 5.817972 5.750314 4.987477 3.821164 2.458095 18 C 6.383346 5.879987 5.296512 4.360863 2.818443 19 C 5.803760 4.925532 4.470870 3.850257 2.411078 20 C 4.852780 3.857299 3.146939 2.660943 1.475796 21 C 5.493269 4.794972 2.597015 1.473005 1.573810 22 C 6.621901 6.175758 3.877523 2.617583 2.674726 23 C 8.504898 8.400206 6.078526 4.784726 4.870668 24 C 8.806215 8.377509 6.026232 4.829369 4.735133 25 C 10.208432 9.648576 7.300264 6.183200 5.981148 26 C 11.287548 10.867002 8.476409 7.327459 7.203032 27 C 12.582513 12.060098 9.679050 8.578389 8.382994 28 C 12.899414 12.168130 9.857225 8.844638 8.528235 29 C 11.976080 11.101333 8.873596 7.931175 7.533534 30 C 10.609522 9.796426 7.547491 6.560776 6.197579 31 C 14.300644 13.508056 11.218348 10.242815 9.892135 32 H 1.080184 3.133708 4.461625 4.886353 5.452308 33 H 3.149321 1.080267 2.877176 4.056327 4.413575 34 H 5.162530 5.477536 4.171663 2.768570 2.226985 35 H 7.455545 6.930165 6.315193 5.339844 3.789297 36 H 5.967202 4.896842 2.761743 2.186804 2.209694 37 H 9.274333 9.322575 7.023330 5.725117 5.841826 38 H 11.207124 10.976589 8.573212 7.378790 7.372993 39 H 13.433298 12.999352 10.594360 9.473755 9.324616 40 H 12.412726 11.386533 9.261881 8.415989 7.936606 41 H 9.936054 8.985989 6.835732 5.933953 5.485703 42 H 4.143707 2.666362 1.087472 2.175086 2.893805 43 H 3.891708 3.178569 1.093825 2.118463 3.544392 16 17 18 19 20 16 C 0.000000 17 C 1.345958 0.000000 18 C 2.417039 1.457056 0.000000 19 C 2.744029 2.358595 1.341321 0.000000 20 C 2.445573 2.739129 2.364172 1.328180 0.000000 21 C 2.637006 3.726088 4.042546 3.613504 2.649819 22 C 3.097415 4.134058 4.642001 4.571624 3.881643 23 C 4.721898 5.567210 6.298802 6.602583 6.140441 24 C 4.844543 5.579038 6.000137 6.180735 5.787830 25 C 6.108946 6.671568 6.903766 7.108855 6.860697 26 C 7.188382 7.740747 8.087003 8.399325 8.168629 27 C 8.398355 8.848800 9.061992 9.375365 9.234272 28 C 8.674815 9.026543 9.013776 9.239052 9.181755 29 C 7.814058 8.138522 7.978112 8.091445 8.048063 30 C 6.497993 6.919915 6.855056 6.942992 6.804629 31 C 10.043665 10.324981 10.229235 10.458966 10.467845 32 H 5.624253 6.287492 6.981213 6.550665 5.703771 33 H 5.514607 6.119675 5.998937 4.877545 3.860964 34 H 1.082870 2.109429 3.402667 3.826427 3.433672 35 H 3.300064 2.196515 1.088148 2.160375 3.330325 36 H 3.479056 4.380040 4.355794 3.681836 2.727965 37 H 5.539070 6.326134 7.147902 7.559158 7.142790 38 H 7.240293 7.867603 8.397825 8.772133 8.478440 39 H 9.265326 9.717899 10.003283 10.373215 10.232137 40 H 8.309525 8.546025 8.204591 8.237261 8.268494 41 H 5.939047 6.334912 6.119325 6.073836 5.937114 42 H 4.303687 5.240179 5.250413 4.226589 2.929192 43 H 4.676741 5.873078 6.280562 5.507596 4.186510 21 22 23 24 25 21 C 0.000000 22 C 1.477463 0.000000 23 C 3.888227 2.422918 0.000000 24 C 3.612460 2.216374 1.367956 0.000000 25 C 4.863245 3.586566 2.540380 1.474994 0.000000 26 C 6.096691 4.721609 3.025700 2.507510 1.400683 27 C 7.281091 5.973353 4.408658 3.778671 2.421842 28 C 7.448221 6.305874 5.210248 4.268749 2.793883 29 C 6.485219 5.515972 4.953198 3.763727 2.421263 30 C 5.123950 4.129883 3.771627 2.484605 1.400179 31 C 8.829313 7.726952 6.624633 5.707216 4.232362 32 H 6.324156 7.341370 9.051959 9.477320 10.910644 33 H 4.998351 6.448992 8.781669 8.594314 9.768900 34 H 2.970083 3.079279 4.282524 4.706652 6.058388 35 H 4.837249 5.239302 6.648645 6.260793 6.978657 36 H 1.085569 2.128821 4.482890 3.905487 4.935800 37 H 4.930861 3.482082 1.079997 2.211061 2.944155 38 H 6.291720 4.839873 2.726292 2.734106 2.161079 39 H 8.226987 6.869270 5.072854 4.655663 3.406708 40 H 6.948214 6.154724 5.896395 4.634406 3.406194 41 H 4.464884 3.728466 4.034547 2.672430 2.145041 42 H 2.753038 4.145764 6.481574 6.199558 7.341037 43 H 3.075731 4.099525 6.078773 6.108762 7.375982 26 27 28 29 30 26 C 0.000000 27 C 1.385664 0.000000 28 C 2.407972 1.399662 0.000000 29 C 2.787999 2.425369 1.398636 0.000000 30 C 2.414461 2.789689 2.409037 1.386840 0.000000 31 C 3.722649 2.456087 1.438480 2.456981 3.724765 32 H 11.927242 13.250777 13.642084 12.772994 11.395495 33 H 11.046150 12.169081 12.156607 11.015701 9.766453 34 H 6.992153 8.273032 8.721240 8.003121 6.670677 35 H 8.111766 8.970765 8.841107 7.822756 6.825387 36 H 6.254607 7.317626 7.301030 6.214539 4.924954 37 H 2.915593 4.249255 5.284362 5.309084 4.310537 38 H 1.084784 2.134146 3.386603 3.872683 3.402169 39 H 2.150185 1.084158 2.154483 3.405544 3.873810 40 H 3.872259 3.405587 2.153275 1.084293 2.150946 41 H 3.391991 3.873118 3.395847 2.149650 1.083516 42 H 8.599442 9.712346 9.736690 8.651620 7.385926 43 H 8.465213 9.676408 9.927778 9.024007 7.714198 31 32 33 34 35 31 C 0.000000 32 H 15.057605 0.000000 33 H 13.447791 4.164689 0.000000 34 H 10.119895 5.567969 6.084662 0.000000 35 H 9.971533 8.027133 6.990147 4.185311 0.000000 36 H 8.620028 6.894533 4.867216 3.980547 5.075972 37 H 6.627260 9.741485 9.759490 4.971499 7.439525 38 H 4.588167 11.771809 11.254727 6.883615 8.487994 39 H 2.671711 14.061554 13.147574 9.059496 9.896084 40 H 2.672991 13.255348 11.202530 8.618450 7.983742 41 H 4.603771 10.770383 8.884589 6.262324 6.127518 42 H 11.043966 5.193263 2.569221 4.791074 6.209916 43 H 11.286845 4.795545 3.539283 4.764881 7.280153 36 37 38 39 40 36 H 0.000000 37 H 5.556732 0.000000 38 H 6.604374 2.256613 0.000000 39 H 8.317467 4.704446 2.463039 0.000000 40 H 6.537820 6.330879 4.956909 4.297218 0.000000 41 H 4.120467 4.780325 4.292871 4.957258 2.486902 42 H 2.494095 7.490600 8.827630 10.679677 8.919763 43 H 3.225037 6.962241 8.494599 10.544112 9.465140 41 42 43 41 H 0.000000 42 H 6.569339 0.000000 43 H 7.089915 1.782843 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253188 0.0636607 0.0617102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4451785585 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000283 0.000186 -0.000129 Rot= 1.000000 -0.000004 0.000001 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1340. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2234 2150. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1340. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2421 1997. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 5 cycles NFock= 5 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 0.000004962 0.000002425 0.000002164 2 9 0.000002071 -0.000000435 0.000001074 3 9 0.000001623 0.000002593 -0.000002754 4 8 -0.000003693 0.000001733 0.000005659 5 1 0.000004629 0.000000267 -0.000002957 6 7 -0.000002584 0.000001807 0.000003542 7 7 -0.000007871 0.000002496 -0.000001360 8 7 0.000008395 0.000002048 0.000001241 9 7 0.000003513 0.000000556 0.000000556 10 7 -0.000001478 -0.000000899 0.000000994 11 6 0.000008228 0.000000738 -0.000003602 12 6 -0.000005308 0.000007488 -0.000006554 13 6 0.000003137 0.000001409 0.000000471 14 6 -0.000001588 -0.000003059 0.000001614 15 6 -0.000000755 0.000002872 -0.000002376 16 6 0.000005225 -0.000002372 0.000001314 17 6 -0.000005983 -0.000002735 -0.000000788 18 6 -0.000003739 -0.000000868 0.000000333 19 6 -0.000001484 -0.000000443 0.000001912 20 6 -0.000006720 -0.000003265 0.000002012 21 6 0.000000646 0.000001905 -0.000002216 22 6 -0.000000138 0.000001215 -0.000003850 23 6 -0.000003839 -0.000004634 0.000001668 24 6 0.000001785 -0.000001660 0.000000373 25 6 -0.000000099 -0.000004303 -0.000000708 26 6 -0.000000089 -0.000002829 0.000005354 27 6 0.000001075 -0.000006094 -0.000003051 28 6 -0.000001307 0.000002839 0.000003713 29 6 0.000000889 -0.000001492 -0.000004203 30 6 -0.000000015 0.000006972 0.000003213 31 6 0.000002921 -0.000004514 -0.000004724 32 1 0.000000722 0.000001924 0.000001916 33 1 -0.000001187 0.000000780 -0.000000984 34 1 0.000000391 -0.000000210 0.000000601 35 1 -0.000003253 -0.000002961 -0.000001114 36 1 -0.000001830 -0.000000157 -0.000000296 37 1 0.000002614 -0.000000258 0.000000327 38 1 0.000002550 -0.000000540 0.000000469 39 1 0.000001858 -0.000001970 -0.000000134 40 1 -0.000001358 -0.000000590 -0.000000404 41 1 -0.000001561 -0.000000665 0.000001710 42 1 0.000000253 0.000000827 -0.000000968 43 1 -0.000001608 0.000004060 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008395 RMS 0.000002980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005326 RMS 0.000001488 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= -3.75D-09 DEPred=-3.62D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.01D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00184 0.00449 0.00963 0.01070 0.01202 Eigenvalues --- 0.01452 0.01476 0.01513 0.01741 0.01788 Eigenvalues --- 0.01843 0.01870 0.01917 0.02075 0.02095 Eigenvalues --- 0.02100 0.02146 0.02152 0.02182 0.02182 Eigenvalues --- 0.02206 0.02212 0.02215 0.02324 0.02387 Eigenvalues --- 0.02400 0.02437 0.02514 0.02528 0.02567 Eigenvalues --- 0.02634 0.02925 0.03350 0.04220 0.04607 Eigenvalues --- 0.05414 0.05721 0.05934 0.06012 0.07173 Eigenvalues --- 0.07466 0.09098 0.09221 0.11272 0.12978 Eigenvalues --- 0.13107 0.15597 0.15817 0.15912 0.15991 Eigenvalues --- 0.15999 0.16001 0.16006 0.16051 0.16175 Eigenvalues --- 0.16427 0.17769 0.18023 0.20389 0.21098 Eigenvalues --- 0.21960 0.22086 0.22907 0.23235 0.23407 Eigenvalues --- 0.23742 0.24020 0.24322 0.24605 0.24680 Eigenvalues --- 0.24999 0.25142 0.25747 0.26370 0.27735 Eigenvalues --- 0.29224 0.29909 0.30590 0.31573 0.33072 Eigenvalues --- 0.33375 0.33597 0.34319 0.34432 0.34819 Eigenvalues --- 0.34983 0.35135 0.35205 0.35301 0.35392 Eigenvalues --- 0.35418 0.35448 0.35595 0.35678 0.35884 Eigenvalues --- 0.35951 0.36061 0.37658 0.40782 0.42043 Eigenvalues --- 0.42421 0.42684 0.44442 0.45735 0.46321 Eigenvalues --- 0.46730 0.47696 0.48230 0.48778 0.49656 Eigenvalues --- 0.50573 0.51766 0.52048 0.53430 0.54461 Eigenvalues --- 0.55213 0.56616 0.57276 0.58960 0.61239 Eigenvalues --- 0.64318 0.68129 1.29872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.70255117D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.64255 -0.64255 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013995 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 3.29611 -0.00000 -0.00002 -0.00000 -0.00002 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53170 -0.00000 0.00001 -0.00001 0.00001 2.53170 R4 2.55231 0.00000 -0.00000 0.00001 0.00000 2.55231 R5 1.84803 0.00000 0.00001 0.00000 0.00002 1.84805 R6 2.60755 -0.00000 -0.00001 0.00000 -0.00001 2.60753 R7 2.55914 -0.00000 -0.00001 -0.00000 -0.00001 2.55913 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55239 0.00000 -0.00001 0.00000 -0.00000 2.55239 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49679 R11 2.53750 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 -0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 -0.00000 0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R18 2.86561 0.00000 -0.00001 0.00001 0.00000 2.86561 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06703 -0.00000 0.00000 -0.00000 0.00000 2.06703 R21 2.93484 0.00000 0.00003 0.00001 0.00004 2.93488 R22 2.78358 -0.00000 0.00000 -0.00001 -0.00000 2.78357 R23 2.80730 -0.00000 -0.00000 -0.00001 -0.00001 2.80729 R24 2.78885 -0.00000 0.00000 -0.00000 0.00000 2.78885 R25 2.97407 -0.00000 -0.00001 0.00000 -0.00001 2.97406 R26 2.54349 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 -0.00001 -0.00000 -0.00001 2.75343 R29 2.53473 0.00000 -0.00000 0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 0.00000 2.05630 R31 2.50990 0.00000 -0.00000 0.00000 -0.00000 2.50989 R32 2.79200 -0.00000 0.00000 -0.00000 0.00000 2.79200 R33 2.05143 -0.00000 0.00000 -0.00000 0.00000 2.05143 R34 2.58506 0.00000 -0.00000 0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 0.00000 -0.00000 0.00000 0.00000 2.64691 R38 2.64595 0.00000 -0.00000 0.00001 0.00000 2.64596 R39 2.61853 -0.00000 -0.00000 -0.00000 -0.00001 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 0.00000 2.04995 R41 2.64498 0.00000 -0.00000 0.00000 0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R43 2.64304 0.00000 -0.00000 0.00000 -0.00000 2.64304 R44 2.71833 -0.00001 0.00001 -0.00001 -0.00000 2.71833 R45 2.62075 -0.00001 0.00000 -0.00001 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 0.00000 2.04902 R47 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04755 A1 1.55198 0.00000 0.00001 0.00001 0.00001 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00001 -0.00000 0.00001 1.79406 A4 1.79353 -0.00000 0.00000 -0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00001 -0.00000 0.00000 1.91040 A6 2.09541 -0.00000 0.00001 -0.00001 -0.00000 2.09541 A7 2.27735 0.00000 -0.00001 0.00001 -0.00000 2.27735 A8 1.95016 -0.00000 0.00000 -0.00000 0.00000 1.95016 A9 2.00083 0.00000 -0.00001 0.00000 -0.00001 2.00082 A10 2.15784 0.00000 0.00000 0.00000 0.00001 2.15784 A11 2.12452 -0.00000 0.00001 -0.00001 0.00000 2.12452 A12 1.92594 0.00000 -0.00001 0.00000 -0.00001 1.92594 A13 2.21553 -0.00000 -0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 0.00000 0.00002 -0.00000 0.00001 2.14167 A15 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 A16 1.88665 -0.00000 -0.00000 0.00000 -0.00000 1.88665 A17 1.90236 0.00000 -0.00001 0.00001 -0.00000 1.90236 A18 1.95916 0.00000 0.00001 0.00001 0.00001 1.95917 A19 1.87445 -0.00000 0.00000 -0.00001 -0.00001 1.87444 A20 1.91352 -0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97766 0.00000 0.00001 -0.00000 0.00000 1.97767 A22 2.01264 -0.00000 -0.00001 -0.00000 -0.00002 2.01262 A23 1.99971 -0.00000 -0.00000 -0.00000 -0.00001 1.99970 A24 2.11921 0.00000 0.00000 0.00002 0.00002 2.11924 A25 2.10517 -0.00000 0.00000 -0.00001 -0.00000 2.10517 A26 2.03739 -0.00000 -0.00001 -0.00001 -0.00002 2.03737 A27 2.14521 0.00000 -0.00003 0.00003 -0.00000 2.14521 A28 1.94333 -0.00000 0.00000 -0.00000 0.00000 1.94334 A29 2.07769 -0.00000 0.00002 -0.00001 0.00001 2.07771 A30 2.10538 0.00000 0.00001 -0.00000 0.00001 2.10539 A31 2.10141 0.00000 -0.00000 0.00001 0.00000 2.10141 A32 2.08412 -0.00000 0.00001 -0.00000 0.00001 2.08413 A33 2.09756 -0.00000 -0.00000 -0.00000 -0.00001 2.09755 A34 2.11236 0.00000 -0.00001 0.00000 -0.00001 2.11236 A35 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A36 2.07866 -0.00000 0.00001 -0.00000 0.00001 2.07867 A37 2.00400 -0.00000 -0.00002 0.00000 -0.00001 2.00399 A38 2.06984 -0.00000 0.00002 -0.00001 0.00001 2.06986 A39 2.18572 0.00000 -0.00001 0.00000 -0.00000 2.18571 A40 2.17566 0.00000 0.00002 -0.00000 0.00002 2.17568 A41 2.06415 0.00000 0.00001 0.00001 0.00001 2.06416 A42 2.13883 -0.00000 0.00001 -0.00001 -0.00000 2.13883 A43 2.06841 0.00000 -0.00002 0.00001 -0.00001 2.06840 A44 2.18237 -0.00000 -0.00001 -0.00000 -0.00001 2.18236 A45 2.03573 0.00000 -0.00001 0.00000 -0.00000 2.03572 A46 2.13693 -0.00000 0.00001 -0.00000 0.00001 2.13694 A47 1.93822 0.00000 -0.00001 0.00001 0.00000 1.93822 A48 1.94432 0.00000 0.00000 -0.00000 -0.00000 1.94432 A49 1.99360 -0.00000 -0.00000 -0.00000 -0.00001 1.99359 A50 2.19265 -0.00000 0.00001 -0.00000 0.00000 2.19265 A51 2.09687 0.00000 -0.00000 0.00001 0.00000 2.09688 A52 1.93319 -0.00000 -0.00001 -0.00001 -0.00001 1.93318 A53 2.10216 0.00000 -0.00001 0.00001 0.00000 2.10217 A54 2.24782 0.00000 0.00001 -0.00000 0.00001 2.24783 A55 1.99573 0.00000 0.00000 0.00000 0.00001 1.99574 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.20977 -0.00000 -0.00000 -0.00001 -0.00001 2.20976 A58 2.11806 -0.00000 -0.00000 -0.00000 -0.00001 2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07857 0.00000 0.00000 0.00000 0.00000 2.07857 A61 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A62 2.09902 0.00000 -0.00000 -0.00000 -0.00000 2.09902 A63 2.07705 0.00000 0.00000 0.00000 0.00001 2.07705 A64 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 0.00000 2.10424 A66 2.09055 0.00000 -0.00000 0.00000 -0.00000 2.09055 A67 2.09722 0.00000 -0.00000 0.00000 0.00000 2.09722 A68 2.09173 -0.00000 0.00000 -0.00000 -0.00000 2.09173 A69 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 -0.00000 0.00000 -0.00000 0.00000 2.08972 A71 2.08990 0.00000 -0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 -0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 -0.00000 -0.00000 -0.00000 -0.00000 2.10539 A74 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 0.00000 -0.00001 0.00001 -0.00000 3.14093 A77 3.14174 -0.00000 -0.00002 -0.00000 -0.00002 3.14172 D1 0.01116 0.00000 -0.00001 0.00005 0.00004 0.01120 D2 3.14073 0.00000 0.00000 0.00002 0.00002 3.14075 D3 -0.01252 -0.00000 0.00000 -0.00005 -0.00004 -0.01256 D4 3.12438 -0.00000 -0.00000 -0.00002 -0.00002 3.12436 D5 -0.87241 0.00000 0.00010 0.00002 0.00012 -0.87229 D6 1.68077 0.00000 0.00010 0.00005 0.00015 1.68091 D7 2.90115 0.00000 0.00008 0.00004 0.00012 2.90127 D8 -0.00779 0.00000 -0.00004 0.00010 0.00007 -0.00773 D9 3.13392 -0.00000 0.00002 -0.00004 -0.00002 3.13389 D10 0.00720 0.00000 0.00000 0.00000 0.00001 0.00721 D11 -3.12386 -0.00000 0.00001 -0.00005 -0.00005 -3.12390 D12 -0.00023 0.00000 -0.00004 0.00015 0.00011 -0.00012 D13 3.13387 0.00000 -0.00009 0.00009 0.00000 3.13387 D14 0.00507 -0.00000 0.00005 -0.00016 -0.00011 0.00497 D15 -3.13663 -0.00000 -0.00000 -0.00002 -0.00002 -3.13665 D16 -0.00466 -0.00000 0.00003 -0.00010 -0.00007 -0.00473 D17 3.12693 -0.00000 0.00002 -0.00005 -0.00002 3.12690 D18 -3.13772 -0.00000 0.00008 -0.00004 0.00005 -3.13768 D19 -0.00614 0.00000 0.00008 0.00002 0.00009 -0.00604 D20 -0.86277 0.00000 -0.00007 0.00003 -0.00004 -0.86281 D21 -3.01205 -0.00000 -0.00008 0.00002 -0.00006 -3.01211 D22 1.19235 0.00000 -0.00007 0.00002 -0.00005 1.19230 D23 2.26953 -0.00000 -0.00013 -0.00004 -0.00017 2.26937 D24 0.12025 -0.00000 -0.00014 -0.00005 -0.00019 0.12007 D25 -1.95853 -0.00000 -0.00013 -0.00005 -0.00018 -1.95871 D26 -0.00647 -0.00000 0.00001 -0.00003 -0.00002 -0.00649 D27 -3.13676 -0.00000 0.00000 -0.00001 -0.00000 -3.13677 D28 -0.00360 -0.00000 -0.00001 -0.00000 -0.00001 -0.00362 D29 -3.13755 0.00000 -0.00001 0.00001 0.00000 -3.13755 D30 1.18939 0.00000 -0.00007 0.00005 -0.00002 1.18937 D31 -1.32366 0.00000 -0.00006 0.00003 -0.00003 -1.32369 D32 -2.62638 0.00000 -0.00005 0.00002 -0.00003 -2.62640 D33 -2.98730 0.00000 -0.00006 0.00005 -0.00001 -2.98731 D34 0.78284 0.00000 -0.00006 0.00004 -0.00002 0.78282 D35 -0.51988 0.00000 -0.00005 0.00003 -0.00001 -0.51989 D36 -0.88282 -0.00000 -0.00006 0.00005 -0.00001 -0.88283 D37 2.88732 -0.00000 -0.00005 0.00003 -0.00003 2.88729 D38 1.58460 -0.00000 -0.00004 0.00002 -0.00002 1.58458 D39 -0.04595 -0.00000 -0.00003 -0.00000 -0.00003 -0.04598 D40 -2.56339 -0.00000 0.00003 -0.00002 0.00000 -2.56338 D41 2.45547 0.00000 -0.00003 0.00001 -0.00001 2.45546 D42 -0.06197 0.00000 0.00003 -0.00001 0.00002 -0.06194 D43 0.07337 0.00000 0.00004 0.00001 0.00005 0.07342 D44 2.66086 0.00000 0.00002 -0.00001 0.00001 2.66087 D45 -2.38616 0.00000 0.00002 0.00003 0.00005 -2.38611 D46 0.20133 -0.00000 -0.00000 0.00002 0.00001 0.20134 D47 -2.89080 -0.00000 0.00006 -0.00001 0.00005 -2.89074 D48 0.26534 -0.00000 0.00005 0.00000 0.00005 0.26539 D49 -0.30398 0.00000 -0.00000 0.00002 0.00002 -0.30396 D50 2.85216 0.00000 -0.00001 0.00003 0.00002 2.85217 D51 2.26907 0.00000 0.00006 0.00000 0.00006 2.26913 D52 -0.85798 0.00000 0.00005 0.00001 0.00006 -0.85792 D53 0.10415 0.00000 -0.00005 -0.00000 -0.00005 0.10410 D54 3.08561 0.00000 -0.00006 0.00000 -0.00006 3.08555 D55 -2.44259 0.00000 0.00001 -0.00002 -0.00001 -2.44260 D56 0.53886 0.00000 -0.00001 -0.00001 -0.00002 0.53884 D57 1.27781 0.00000 -0.00005 -0.00000 -0.00006 1.27775 D58 -2.02392 0.00000 -0.00007 0.00001 -0.00006 -2.02399 D59 -0.19090 0.00000 -0.00002 -0.00001 -0.00003 -0.19093 D60 -2.54820 -0.00000 -0.00002 -0.00002 -0.00004 -2.54824 D61 2.32854 -0.00000 0.00005 -0.00003 0.00002 2.32856 D62 -0.02876 -0.00000 0.00004 -0.00003 0.00001 -0.02875 D63 3.13831 -0.00000 -0.00002 0.00000 -0.00002 3.13829 D64 -0.20460 -0.00000 0.00001 -0.00001 -0.00001 -0.20461 D65 -0.01794 -0.00000 -0.00000 -0.00001 -0.00001 -0.01795 D66 2.92233 -0.00000 0.00002 -0.00002 -0.00000 2.92233 D67 -2.82165 -0.00000 0.00001 -0.00002 -0.00001 -2.82166 D68 0.53952 -0.00000 0.00001 -0.00003 -0.00002 0.53951 D69 0.51689 -0.00000 -0.00001 -0.00001 -0.00002 0.51687 D70 -2.40512 -0.00000 -0.00001 -0.00001 -0.00003 -2.40514 D71 -0.28364 0.00000 0.00001 0.00001 0.00003 -0.28361 D72 2.62161 0.00000 0.00001 0.00002 0.00003 2.62165 D73 2.71977 -0.00000 -0.00002 0.00000 -0.00001 2.71976 D74 -0.25444 -0.00000 -0.00000 -0.00001 -0.00001 -0.25444 D75 -0.14546 -0.00000 -0.00008 -0.00002 -0.00010 -0.14555 D76 2.98346 -0.00000 -0.00007 -0.00005 -0.00012 2.98334 D77 1.17077 -0.00000 -0.00006 -0.00001 -0.00007 1.17070 D78 -1.98350 -0.00000 -0.00005 -0.00004 -0.00009 -1.98359 D79 -2.75748 0.00000 -0.00005 -0.00001 -0.00006 -2.75754 D80 0.37143 -0.00000 -0.00005 -0.00004 -0.00008 0.37135 D81 0.01195 0.00000 0.00000 0.00004 0.00004 0.01199 D82 -3.13797 0.00000 0.00000 0.00003 0.00003 -3.13795 D83 -3.12445 0.00000 0.00001 0.00001 0.00002 -3.12444 D84 0.00881 -0.00000 0.00000 -0.00000 0.00000 0.00881 D85 -3.00682 0.00000 0.00010 0.00005 0.00015 -3.00667 D86 0.13546 0.00000 0.00010 0.00005 0.00015 0.13561 D87 0.14345 0.00000 0.00010 0.00006 0.00017 0.14362 D88 -2.99746 0.00000 0.00011 0.00006 0.00017 -2.99729 D89 -3.13341 0.00000 0.00001 0.00000 0.00001 -3.13341 D90 0.01853 0.00000 0.00001 0.00001 0.00002 0.01855 D91 0.00750 0.00000 0.00000 0.00000 0.00001 0.00750 D92 -3.12374 0.00000 0.00001 0.00001 0.00002 -3.12373 D93 3.13490 -0.00000 -0.00000 -0.00000 -0.00001 3.13489 D94 -0.00552 -0.00000 -0.00000 -0.00000 -0.00001 -0.00553 D95 -0.00603 -0.00000 -0.00000 -0.00000 -0.00001 -0.00603 D96 3.13674 -0.00000 -0.00000 -0.00000 -0.00001 3.13673 D97 -0.00383 -0.00000 -0.00000 -0.00000 -0.00000 -0.00383 D98 -3.14044 -0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12754 -0.00000 -0.00001 -0.00000 -0.00001 3.12752 D100 -0.00907 0.00000 -0.00000 -0.00000 -0.00001 -0.00908 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D103 3.13527 -0.00000 -0.00000 -0.00000 -0.00001 3.13526 D104 -0.00339 0.00000 -0.00000 0.00000 -0.00000 -0.00339 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000649 0.000006 NO RMS Displacement 0.000140 0.000004 NO Predicted change in Energy=-2.037140D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578714 5.333500 7.261443 2 9 0 -1.127506 7.968253 3.817579 3 9 0 3.875541 9.622324 3.827710 4 8 0 3.099249 5.642101 4.899173 5 1 0 3.278944 5.389163 3.971752 6 7 0 5.299046 7.394455 0.961929 7 7 0 4.424192 5.993570 2.492829 8 7 0 4.969072 7.070919 3.098403 9 7 0 2.035496 7.549725 8.474675 10 7 0 -0.329365 9.374057 15.481880 11 6 0 4.644139 6.235952 1.212768 12 6 0 5.481447 7.894515 2.169828 13 6 0 4.924576 7.192400 4.546556 14 6 0 3.517022 6.947918 5.055014 15 6 0 2.405397 8.022672 4.909336 16 6 0 1.045731 7.534987 4.562427 17 6 0 0.101547 8.394893 4.137354 18 6 0 0.338377 9.826930 4.264534 19 6 0 1.627454 10.192225 4.201444 20 6 0 2.655264 9.363419 4.345473 21 6 0 3.040168 7.600849 6.286285 22 6 0 2.257614 6.937747 7.349678 23 6 0 0.953486 5.546094 8.844047 24 6 0 1.296903 6.773746 9.340272 25 6 0 0.946996 7.315611 10.666754 26 6 0 0.338937 6.516463 11.643248 27 6 0 0.006994 7.041591 12.881840 28 6 0 0.286363 8.384113 13.162275 29 6 0 0.898905 9.190765 12.197760 30 6 0 1.225556 8.655974 10.960579 31 6 0 -0.054712 8.933029 14.447413 32 1 0 4.320048 5.552743 0.441414 33 1 0 5.958823 8.830846 2.419573 34 1 0 0.815609 6.482064 4.667335 35 1 0 -0.478196 10.461857 4.602383 36 1 0 3.662000 8.394592 6.688480 37 1 0 0.371646 4.765781 9.311987 38 1 0 0.129684 5.471285 11.441814 39 1 0 -0.462617 6.420368 13.636127 40 1 0 1.113571 10.229504 12.422779 41 1 0 1.700121 9.270200 10.204589 42 1 0 5.293414 8.179778 4.814202 43 1 0 5.569347 6.427022 4.988056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111336 0.000000 3 F 5.954826 5.269396 0.000000 4 O 2.826231 4.944319 4.194381 0.000000 5 H 3.703505 5.108060 4.277420 0.977946 0.000000 6 N 7.600808 7.055817 3.899033 4.838568 4.142589 7 N 5.592148 6.039511 3.905224 2.769386 1.965735 8 N 5.643054 6.204087 2.870081 2.963196 2.539207 9 N 2.567535 5.645201 5.410704 4.189847 5.146893 10 N 9.356412 11.775790 12.392036 11.733566 12.703634 11 C 6.840886 6.564891 4.346973 4.040907 3.192617 12 C 6.907580 6.811666 2.883198 4.265859 3.791403 13 C 4.692645 6.145003 2.742580 2.420658 2.508020 14 C 3.351375 4.913651 2.964331 1.379847 1.913074 15 C 3.667078 3.698148 2.426958 2.479648 2.928740 16 C 3.523536 2.337836 3.592299 2.813068 3.152887 17 C 4.616718 1.339719 3.980641 4.140586 4.376950 18 C 5.541734 2.408996 3.569904 5.053511 5.331644 19 C 5.742228 3.561349 2.349119 4.832870 5.084248 20 C 5.089409 4.066266 1.350624 3.788391 4.040217 21 C 2.868389 4.857881 3.290714 2.400888 3.210239 22 C 1.744219 4.999671 4.714753 2.896898 3.853779 23 C 1.714859 5.955062 7.093496 4.491719 5.401077 24 C 2.544652 6.148557 6.719532 4.924676 5.887832 25 C 3.990485 7.186146 7.789084 6.379484 7.346579 26 C 4.704961 8.093160 9.123408 7.339372 8.292544 27 C 6.080850 9.181864 10.178562 8.674306 9.634617 28 C 6.767291 9.460196 10.077175 9.149306 10.118842 29 C 6.301417 8.707946 8.894063 8.408561 9.369310 30 C 4.984693 7.551974 7.670337 7.023873 7.983242 31 C 8.201393 10.727304 11.344607 10.580480 11.550399 32 H 7.353623 6.849016 5.312821 4.622764 3.684283 33 H 7.406787 7.274239 2.636162 4.949108 4.629923 34 H 2.937843 2.589699 4.464234 2.444238 2.783215 35 H 6.132009 2.693619 4.501107 6.009680 6.343975 36 H 3.746818 5.600286 3.120405 3.330842 4.069390 37 H 2.446232 6.533897 8.120381 5.261244 6.112209 38 H 4.426531 8.120612 9.446542 7.187047 8.107183 39 H 6.781217 9.962023 11.192729 9.467151 10.414547 40 H 7.129277 9.175246 9.048334 9.032819 9.976852 41 H 4.916753 7.105240 6.746928 6.577849 7.510219 42 H 5.281031 6.501247 2.250437 3.355798 3.543351 43 H 4.721147 6.970886 3.798069 2.593335 2.712189 6 7 8 9 10 6 N 0.000000 7 N 2.252000 0.000000 8 N 2.185882 1.350665 0.000000 9 N 8.192449 6.626460 6.143242 0.000000 10 N 15.697988 14.238660 13.664859 7.617196 0.000000 11 C 1.354235 1.321242 2.087671 7.827280 15.433438 12 C 1.319981 2.199024 1.342791 7.193369 14.600182 13 C 3.609792 2.430097 1.453920 4.889232 12.326591 14 C 4.486463 2.880717 2.439653 3.775073 11.375429 15 C 4.934560 3.745970 3.279900 3.615543 11.003811 16 C 5.574408 4.251259 4.213233 4.035535 11.158294 17 C 6.172374 5.211149 5.150256 4.823570 11.394855 18 C 6.436798 5.876008 5.513510 5.078501 11.246326 19 C 5.639376 5.326331 4.703792 5.040815 11.478100 20 C 4.723851 4.232880 3.487757 4.552352 11.529427 21 C 5.787391 4.346168 3.763521 2.408533 9.952737 22 C 7.089586 5.401344 5.044113 1.299797 8.874727 23 C 9.188477 7.251483 7.173733 2.306885 7.769159 24 C 9.305862 7.568097 7.248039 1.377288 6.864817 25 C 10.636267 8.980631 8.574200 2.458628 5.389967 26 C 11.809493 10.034585 9.734472 3.739759 4.831932 27 C 13.046632 11.337616 10.969901 4.878127 3.509095 28 C 13.227050 11.690740 11.177377 5.072401 2.596089 29 C 12.199667 10.809043 10.191090 4.224478 3.511080 30 C 10.870039 9.435171 8.850995 2.838927 4.834831 31 C 14.590689 13.100117 12.550135 6.477352 1.157611 32 H 2.149716 2.100828 3.128208 8.587223 16.199849 33 H 2.150174 3.226544 2.130201 7.327894 14.507249 34 H 5.887589 4.241341 4.478789 4.138099 11.252954 35 H 7.485879 6.960547 6.590383 5.458371 10.934758 36 H 6.039335 4.893805 4.043414 2.559259 9.706402 37 H 10.045530 8.026924 8.065892 3.349602 7.732736 38 H 11.842672 9.939815 9.777066 4.093403 5.635999 39 H 13.956393 12.175227 11.873082 5.844365 3.485519 40 H 12.526243 11.291911 10.572867 4.859905 3.488833 41 H 10.094426 8.810682 8.125316 2.462745 5.655033 42 H 3.931509 3.305121 2.068509 4.940654 12.117810 43 H 4.149541 2.779464 2.084639 5.089703 12.393553 11 12 13 14 15 11 C 0.000000 12 C 2.089947 0.000000 13 C 3.479594 2.540060 0.000000 14 C 4.066957 3.616533 1.516414 0.000000 15 C 4.676425 4.121094 2.677168 1.553071 0.000000 16 C 5.084904 5.052660 3.893978 2.587387 1.485556 17 C 5.818022 5.750206 4.987490 3.821166 2.458095 18 C 6.383415 5.879897 5.296557 4.360889 2.818455 19 C 5.803849 4.925464 4.470914 3.850270 2.411071 20 C 4.852887 3.857256 3.146988 2.660962 1.475797 21 C 5.493291 4.794925 2.597015 1.473003 1.573804 22 C 6.621909 6.175706 3.877503 2.617574 2.674728 23 C 8.504895 8.400161 6.078512 4.784725 4.870671 24 C 8.806221 8.377458 6.026193 4.829358 4.735163 25 C 10.208446 9.648529 7.300216 6.183191 5.981198 26 C 11.287531 10.866928 8.476321 7.327428 7.203089 27 C 12.582504 12.060030 9.678963 8.578361 8.383059 28 C 12.899438 12.168093 9.857171 8.844630 8.528302 29 C 11.976133 11.101323 8.873580 7.931187 7.533597 30 C 10.609573 9.796414 7.547483 6.560790 6.197632 31 C 14.300673 13.508022 11.218292 10.242807 9.892208 32 H 1.080184 3.133714 4.461627 4.886376 5.452409 33 H 3.149324 1.080266 2.877191 4.056274 4.413491 34 H 5.162582 5.477463 4.171663 2.768563 2.226985 35 H 7.455607 6.930074 6.315253 5.339889 3.789321 36 H 5.967222 4.896802 2.761739 2.186800 2.209689 37 H 9.274317 9.322525 7.023318 5.725114 5.841817 38 H 11.207070 10.976481 8.573087 7.378735 7.373040 39 H 13.433272 12.999270 10.594253 9.473718 9.324685 40 H 12.412804 11.386549 9.261892 8.416017 7.936670 41 H 9.936133 8.986007 6.835767 5.933991 5.485749 42 H 4.143711 2.666354 1.087470 2.175095 2.893851 43 H 3.891698 3.178627 1.093826 2.118456 3.544415 16 17 18 19 20 16 C 0.000000 17 C 1.345960 0.000000 18 C 2.417043 1.457050 0.000000 19 C 2.744016 2.358581 1.341320 0.000000 20 C 2.445574 2.739130 2.364183 1.328179 0.000000 21 C 2.637007 3.726112 4.042597 3.613524 2.649821 22 C 3.097439 4.134118 4.642087 4.571664 3.881656 23 C 4.721914 5.567263 6.298878 6.602615 6.140454 24 C 4.844624 5.579190 6.000320 6.180843 5.787881 25 C 6.109066 6.671784 6.904026 7.109020 6.860779 26 C 7.188531 7.741014 8.087313 8.399521 8.168724 27 C 8.398515 8.849091 9.062335 9.375589 9.234380 28 C 8.674966 9.026819 9.014113 9.239279 9.181869 29 C 7.814185 8.138756 7.978408 8.091649 8.048169 30 C 6.498100 6.920113 6.855308 6.943162 6.804716 31 C 10.043826 10.325276 10.229595 10.459213 10.467969 32 H 5.624339 6.287570 6.981305 6.550777 5.703896 33 H 5.514485 6.119519 5.998790 4.877415 3.860858 34 H 1.082870 2.109427 3.402665 3.826413 3.433676 35 H 3.300079 2.196519 1.088148 2.160374 3.330337 36 H 3.479064 4.380076 4.355867 3.681876 2.727970 37 H 5.539063 6.326155 7.147946 7.559167 7.142790 38 H 7.240441 7.867872 8.398128 8.772317 8.478521 39 H 9.265501 9.718216 10.003650 10.373454 10.232252 40 H 8.309642 8.546242 8.204874 8.237464 8.268602 41 H 5.939123 6.335057 6.119522 6.073974 5.937190 42 H 4.303715 5.240218 5.250489 4.226663 2.929257 43 H 4.676735 5.873079 6.280598 5.507634 4.186552 21 22 23 24 25 21 C 0.000000 22 C 1.477464 0.000000 23 C 3.888239 2.422929 0.000000 24 C 3.612466 2.216377 1.367956 0.000000 25 C 4.863254 3.586571 2.540372 1.474994 0.000000 26 C 6.096687 4.721604 3.025692 2.507507 1.400683 27 C 7.281089 5.973349 4.408643 3.778665 2.421838 28 C 7.448233 6.305877 5.210230 4.268744 2.793878 29 C 6.485243 5.515984 4.953181 3.763725 2.421259 30 C 5.123976 4.129898 3.771616 2.484606 1.400180 31 C 8.829325 7.726955 6.624613 5.707210 4.232357 32 H 6.324188 7.341388 9.051962 9.477338 10.910672 33 H 4.998290 6.448931 8.781620 8.594256 9.768846 34 H 2.970074 3.079284 4.282519 4.706704 6.058472 35 H 4.837332 5.239432 6.648771 6.261050 6.979014 36 H 1.085570 2.128821 4.482907 3.905487 4.935799 37 H 4.930872 3.482093 1.079998 2.211069 2.944156 38 H 6.291696 4.839853 2.726288 2.734097 2.161077 39 H 8.226981 6.869263 5.072843 4.655658 3.406706 40 H 6.948248 6.154742 5.896378 4.634406 3.406192 41 H 4.464926 3.728492 4.034539 2.672436 2.145044 42 H 2.753054 4.145764 6.481583 6.199544 7.341015 43 H 3.075714 4.099472 6.078723 6.108664 7.375861 26 27 28 29 30 26 C 0.000000 27 C 1.385661 0.000000 28 C 2.407971 1.399663 0.000000 29 C 2.788000 2.425370 1.398636 0.000000 30 C 2.414465 2.789691 2.409036 1.386838 0.000000 31 C 3.722646 2.456087 1.438479 2.456979 3.724762 32 H 11.927241 13.250785 13.642124 12.773062 11.395559 33 H 11.046070 12.169008 12.156562 11.015683 9.766431 34 H 6.992264 8.273150 8.721346 8.003206 6.670747 35 H 8.112190 8.971235 8.841568 7.823161 6.825735 36 H 6.254586 7.317609 7.301031 6.214560 4.924978 37 H 2.915602 4.249251 5.284346 5.309065 4.310525 38 H 1.084785 2.134148 3.386606 3.872684 3.402171 39 H 2.150184 1.084159 2.154484 3.405546 3.873812 40 H 3.872261 3.405590 2.153275 1.084294 2.150945 41 H 3.391995 3.873120 3.395845 2.149649 1.083516 42 H 8.599380 9.712286 9.736664 8.651633 7.385945 43 H 8.465032 9.676223 9.927637 9.023921 7.714128 31 32 33 34 35 31 C 0.000000 32 H 15.057651 0.000000 33 H 13.447750 4.164691 0.000000 34 H 10.120010 5.568046 6.084559 0.000000 35 H 9.972025 8.027217 6.989998 4.185321 0.000000 36 H 8.620029 6.894560 4.867163 3.980543 5.076082 37 H 6.627242 9.741471 9.759440 4.971471 7.439617 38 H 4.588169 11.771771 11.254615 6.883730 8.488413 39 H 2.671711 14.061547 13.147486 9.059629 9.896586 40 H 2.672990 13.255440 11.202537 8.618526 7.984128 41 H 4.603768 10.770473 8.884596 6.262367 6.127791 42 H 11.043939 5.193267 2.569223 4.791090 6.210011 43 H 11.286697 4.795526 3.539373 4.764863 7.280207 36 37 38 39 40 36 H 0.000000 37 H 5.556751 0.000000 38 H 6.604330 2.256645 0.000000 39 H 8.317441 4.704448 2.463044 0.000000 40 H 6.537857 6.330857 4.956911 4.297220 0.000000 41 H 4.120520 4.780312 4.292873 4.957261 2.486900 42 H 2.494108 7.490611 8.827531 10.679597 8.919804 43 H 3.225018 6.962198 8.494373 10.543897 9.465089 41 42 43 41 H 0.000000 42 H 6.569403 0.000000 43 H 7.089907 1.782839 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253121 0.0636602 0.0617097 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4393055136 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000214 0.000147 -0.000099 Rot= 1.000000 -0.000003 0.000000 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2749 1320. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3169 1115. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 -0.000000057 -0.000001670 0.000000003 2 9 0.000003698 0.000000049 0.000001884 3 9 0.000002383 -0.000000640 -0.000001768 4 8 0.000000281 -0.000004069 -0.000003691 5 1 0.000001162 0.000001710 0.000003770 6 7 0.000004081 0.000002828 -0.000000033 7 7 0.000006124 -0.000005069 -0.000001176 8 7 -0.000001068 0.000010355 0.000002003 9 7 0.000002086 0.000001854 0.000000435 10 7 -0.000001033 -0.000000627 0.000002417 11 6 -0.000005629 0.000006178 -0.000000145 12 6 -0.000001726 0.000000540 -0.000006662 13 6 0.000001127 0.000001114 -0.000001979 14 6 -0.000004495 0.000003968 0.000003740 15 6 0.000005185 0.000000265 -0.000004221 16 6 0.000002598 -0.000000648 0.000001067 17 6 -0.000008331 -0.000006900 -0.000001973 18 6 -0.000002611 0.000000690 0.000000763 19 6 -0.000000216 0.000003010 0.000000315 20 6 -0.000007923 -0.000004402 0.000003061 21 6 0.000000652 0.000001343 0.000000151 22 6 0.000001599 0.000001887 0.000000937 23 6 0.000001396 -0.000005000 -0.000000828 24 6 0.000000413 -0.000000206 0.000000844 25 6 0.000000041 -0.000003159 -0.000001699 26 6 0.000000554 -0.000003429 0.000002557 27 6 0.000000348 -0.000004502 -0.000000142 28 6 -0.000000712 0.000001205 0.000003698 29 6 0.000000994 0.000000083 -0.000003332 30 6 -0.000000035 0.000005103 0.000002591 31 6 0.000001496 -0.000004340 -0.000005625 32 1 0.000001142 0.000001835 0.000001882 33 1 -0.000001914 0.000001062 0.000000021 34 1 0.000000919 -0.000000047 0.000000049 35 1 -0.000003257 -0.000003884 -0.000000372 36 1 -0.000002065 -0.000000204 -0.000000153 37 1 0.000003188 0.000000545 0.000000456 38 1 0.000002661 -0.000000033 0.000000822 39 1 0.000002059 -0.000001680 -0.000000351 40 1 -0.000001518 -0.000001127 -0.000000292 41 1 -0.000001576 -0.000000875 0.000001368 42 1 -0.000000800 0.000002498 -0.000000403 43 1 -0.000001224 0.000004389 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010355 RMS 0.000002867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005425 RMS 0.000001473 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= -1.36D-09 DEPred=-2.04D-09 R= 6.68D-01 Trust test= 6.68D-01 RLast= 6.44D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00154 0.00393 0.00918 0.01068 0.01205 Eigenvalues --- 0.01440 0.01464 0.01567 0.01742 0.01788 Eigenvalues --- 0.01840 0.01871 0.01908 0.02068 0.02094 Eigenvalues --- 0.02095 0.02146 0.02152 0.02182 0.02182 Eigenvalues --- 0.02206 0.02212 0.02218 0.02323 0.02392 Eigenvalues --- 0.02405 0.02467 0.02514 0.02535 0.02567 Eigenvalues --- 0.02633 0.02932 0.03342 0.04593 0.05341 Eigenvalues --- 0.05715 0.05846 0.05933 0.06452 0.07187 Eigenvalues --- 0.07536 0.09106 0.09207 0.11254 0.12889 Eigenvalues --- 0.13196 0.15542 0.15821 0.15935 0.15991 Eigenvalues --- 0.15999 0.16001 0.16006 0.16046 0.16116 Eigenvalues --- 0.16405 0.17734 0.18267 0.20386 0.21205 Eigenvalues --- 0.21983 0.22210 0.22885 0.23206 0.23448 Eigenvalues --- 0.23682 0.24124 0.24294 0.24624 0.24686 Eigenvalues --- 0.24990 0.25105 0.25768 0.26265 0.28240 Eigenvalues --- 0.29239 0.30040 0.30770 0.31300 0.33157 Eigenvalues --- 0.33404 0.34012 0.34330 0.34454 0.34934 Eigenvalues --- 0.35033 0.35173 0.35205 0.35292 0.35393 Eigenvalues --- 0.35434 0.35506 0.35576 0.35691 0.35874 Eigenvalues --- 0.35935 0.36169 0.38330 0.40781 0.42042 Eigenvalues --- 0.42480 0.43335 0.45736 0.46200 0.46713 Eigenvalues --- 0.46794 0.47719 0.48112 0.48946 0.50153 Eigenvalues --- 0.50500 0.51438 0.52027 0.52282 0.54667 Eigenvalues --- 0.55272 0.55564 0.57786 0.58677 0.60936 Eigenvalues --- 0.64327 0.69061 1.30034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.30666519D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98924 0.01076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53170 -0.00001 -0.00000 -0.00001 -0.00001 2.53169 R4 2.55231 0.00000 -0.00000 0.00001 0.00001 2.55232 R5 1.84805 -0.00000 -0.00000 -0.00000 -0.00000 1.84805 R6 2.60753 0.00000 0.00000 0.00001 0.00001 2.60754 R7 2.55913 0.00000 0.00000 -0.00000 -0.00000 2.55913 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55239 0.00000 0.00000 0.00000 0.00000 2.55239 R10 2.49679 -0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 -0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 -0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86561 0.00000 -0.00000 0.00001 0.00001 2.86561 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06703 -0.00000 -0.00000 -0.00000 -0.00000 2.06703 R21 2.93488 -0.00001 -0.00000 -0.00002 -0.00002 2.93486 R22 2.78357 -0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78885 -0.00001 -0.00000 -0.00001 -0.00001 2.78884 R25 2.97406 0.00000 0.00000 0.00001 0.00001 2.97406 R26 2.54350 0.00000 -0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75343 0.00000 0.00000 0.00001 0.00001 2.75343 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R31 2.50989 0.00000 0.00000 0.00000 0.00000 2.50989 R32 2.79200 0.00000 -0.00000 -0.00000 -0.00000 2.79200 R33 2.05143 -0.00000 -0.00000 -0.00000 -0.00000 2.05143 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 -0.00000 -0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 0.00000 -0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 -0.00000 0.00001 0.00001 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 -0.00000 0.00000 0.00000 2.64498 R42 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71833 -0.00000 0.00000 -0.00001 -0.00001 2.71832 R45 2.62074 -0.00000 0.00000 -0.00001 -0.00001 2.62074 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 0.00000 -0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79406 -0.00000 -0.00000 -0.00000 -0.00000 1.79406 A4 1.79353 -0.00000 -0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 -0.00001 -0.00001 1.91040 A6 2.09541 -0.00000 0.00000 -0.00001 -0.00001 2.09540 A7 2.27735 0.00000 0.00000 0.00001 0.00001 2.27736 A8 1.95016 -0.00000 -0.00000 -0.00000 -0.00000 1.95016 A9 2.00082 0.00000 0.00000 -0.00000 0.00000 2.00082 A10 2.15784 0.00000 -0.00000 0.00001 0.00001 2.15785 A11 2.12452 -0.00000 -0.00000 -0.00001 -0.00001 2.12452 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14167 -0.00000 -0.00000 -0.00000 -0.00001 2.14167 A15 1.92720 0.00000 -0.00000 0.00001 0.00001 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90236 0.00000 0.00000 0.00001 0.00001 1.90237 A18 1.95917 -0.00000 -0.00000 -0.00000 -0.00000 1.95917 A19 1.87444 -0.00000 0.00000 -0.00001 -0.00001 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97767 0.00000 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0.00001 2.18572 A40 2.17568 -0.00000 -0.00000 -0.00000 -0.00000 2.17567 A41 2.06416 -0.00000 -0.00000 -0.00001 -0.00001 2.06415 A42 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A43 2.06840 0.00000 0.00000 0.00000 0.00000 2.06841 A44 2.18236 0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03572 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13694 0.00000 -0.00000 0.00001 0.00001 2.13694 A47 1.93822 -0.00000 -0.00000 0.00001 0.00001 1.93822 A48 1.94432 -0.00000 0.00000 -0.00000 -0.00000 1.94432 A49 1.99359 0.00000 0.00000 -0.00000 -0.00000 1.99359 A50 2.19265 -0.00000 -0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A52 1.93318 -0.00000 0.00000 -0.00000 -0.00000 1.93317 A53 2.10217 0.00000 -0.00000 0.00001 0.00001 2.10217 A54 2.24783 -0.00000 -0.00000 -0.00000 -0.00000 2.24783 A55 1.99574 0.00000 -0.00000 0.00000 0.00000 1.99574 A56 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.20976 -0.00000 0.00000 -0.00000 -0.00000 2.20975 A58 2.11805 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0.00000 3.14093 A77 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 D1 0.01120 -0.00000 -0.00000 -0.00001 -0.00001 0.01120 D2 3.14075 -0.00000 -0.00000 -0.00001 -0.00001 3.14074 D3 -0.01256 0.00000 0.00000 0.00001 0.00001 -0.01255 D4 3.12436 -0.00000 0.00000 0.00000 0.00000 3.12436 D5 -0.87229 0.00000 -0.00000 0.00002 0.00002 -0.87226 D6 1.68091 -0.00000 -0.00000 0.00001 0.00001 1.68092 D7 2.90127 0.00000 -0.00000 0.00002 0.00002 2.90129 D8 -0.00773 -0.00000 -0.00000 -0.00004 -0.00005 -0.00777 D9 3.13389 0.00000 0.00000 0.00000 0.00000 3.13390 D10 0.00721 0.00000 -0.00000 0.00002 0.00002 0.00723 D11 -3.12390 0.00000 0.00000 0.00000 0.00000 -3.12390 D12 -0.00012 -0.00000 -0.00000 -0.00003 -0.00003 -0.00016 D13 3.13387 -0.00000 -0.00000 -0.00002 -0.00002 3.13386 D14 0.00497 0.00000 0.00000 0.00005 0.00005 0.00502 D15 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00473 0.00000 0.00000 0.00001 0.00001 -0.00472 D17 3.12690 0.00000 0.00000 0.00003 0.00003 3.12693 D18 -3.13768 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0.00000 -0.00003 -0.00003 -0.88286 D37 2.88729 -0.00000 0.00000 -0.00002 -0.00002 2.88727 D38 1.58458 -0.00000 0.00000 -0.00002 -0.00002 1.58456 D39 -0.04598 -0.00000 0.00000 0.00001 0.00002 -0.04597 D40 -2.56338 -0.00000 -0.00000 -0.00000 -0.00000 -2.56338 D41 2.45546 0.00000 0.00000 0.00001 0.00001 2.45547 D42 -0.06194 0.00000 -0.00000 -0.00000 -0.00000 -0.06195 D43 0.07342 -0.00000 -0.00000 -0.00000 -0.00000 0.07342 D44 2.66087 -0.00000 -0.00000 -0.00001 -0.00001 2.66087 D45 -2.38611 -0.00000 -0.00000 -0.00001 -0.00001 -2.38613 D46 0.20134 -0.00000 -0.00000 -0.00002 -0.00002 0.20132 D47 -2.89074 0.00000 -0.00000 -0.00003 -0.00003 -2.89078 D48 0.26539 0.00000 -0.00000 -0.00002 -0.00002 0.26537 D49 -0.30396 0.00000 -0.00000 -0.00002 -0.00002 -0.30398 D50 2.85217 -0.00000 -0.00000 -0.00001 -0.00001 2.85217 D51 2.26913 -0.00000 -0.00000 -0.00003 -0.00004 2.26910 D52 -0.85792 -0.00000 -0.00000 -0.00003 -0.00003 -0.85795 D53 0.10410 0.00000 0.00000 0.00005 0.00006 0.10416 D54 3.08555 0.00000 0.00000 0.00004 0.00004 3.08559 D55 -2.44260 0.00000 0.00000 0.00004 0.00004 -2.44257 D56 0.53884 0.00000 0.00000 0.00003 0.00003 0.53887 D57 1.27775 0.00000 0.00000 0.00006 0.00006 1.27781 D58 -2.02399 0.00000 0.00000 0.00005 0.00005 -2.02394 D59 -0.19093 0.00000 0.00000 0.00002 0.00002 -0.19090 D60 -2.54824 0.00000 0.00000 0.00002 0.00002 -2.54822 D61 2.32856 0.00000 -0.00000 0.00000 0.00000 2.32856 D62 -0.02875 0.00000 -0.00000 -0.00000 -0.00000 -0.02876 D63 3.13829 0.00000 0.00000 0.00001 0.00001 3.13830 D64 -0.20461 0.00000 0.00000 0.00001 0.00001 -0.20460 D65 -0.01795 0.00000 0.00000 0.00000 0.00000 -0.01795 D66 2.92233 0.00000 0.00000 -0.00000 -0.00000 2.92233 D67 -2.82166 -0.00000 0.00000 -0.00001 -0.00001 -2.82167 D68 0.53951 -0.00000 0.00000 -0.00002 -0.00002 0.53949 D69 0.51687 -0.00000 0.00000 -0.00000 -0.00000 0.51687 D70 -2.40514 -0.00000 0.00000 -0.00001 -0.00001 -2.40516 D71 -0.28361 -0.00000 -0.00000 0.00001 0.00001 -0.28360 D72 2.62165 -0.00000 -0.00000 0.00002 0.00002 2.62167 D73 2.71976 -0.00000 0.00000 -0.00004 -0.00004 2.71972 D74 -0.25444 -0.00000 0.00000 -0.00002 -0.00002 -0.25447 D75 -0.14555 -0.00000 0.00000 -0.00004 -0.00004 -0.14560 D76 2.98334 -0.00000 0.00000 -0.00005 -0.00005 2.98329 D77 1.17070 -0.00000 0.00000 -0.00005 -0.00005 1.17065 D78 -1.98359 -0.00000 0.00000 -0.00006 -0.00006 -1.98365 D79 -2.75754 -0.00000 0.00000 -0.00004 -0.00004 -2.75758 D80 0.37135 -0.00000 0.00000 -0.00005 -0.00005 0.37130 D81 0.01199 -0.00000 -0.00000 -0.00001 -0.00001 0.01198 D82 -3.13795 -0.00000 -0.00000 -0.00000 -0.00000 -3.13795 D83 -3.12444 0.00000 -0.00000 -0.00000 -0.00000 -3.12444 D84 0.00881 0.00000 -0.00000 0.00000 0.00000 0.00882 D85 -3.00667 0.00000 -0.00000 0.00001 0.00001 -3.00666 D86 0.13561 0.00000 -0.00000 0.00001 0.00001 0.13562 D87 0.14362 0.00000 -0.00000 0.00001 0.00001 0.14362 D88 -2.99729 0.00000 -0.00000 0.00000 0.00000 -2.99729 D89 -3.13341 0.00000 -0.00000 -0.00000 -0.00000 -3.13341 D90 0.01855 0.00000 -0.00000 -0.00000 -0.00000 0.01855 D91 0.00750 0.00000 -0.00000 0.00000 0.00000 0.00751 D92 -3.12373 0.00000 -0.00000 0.00000 0.00000 -3.12372 D93 3.13489 -0.00000 0.00000 0.00000 0.00000 3.13489 D94 -0.00553 -0.00000 0.00000 0.00000 0.00000 -0.00553 D95 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D96 3.13673 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D97 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D99 3.12752 -0.00000 0.00000 0.00000 0.00000 3.12753 D100 -0.00908 -0.00000 0.00000 0.00000 0.00000 -0.00907 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D103 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D104 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D105 0.00282 0.00000 -0.00000 0.00000 0.00000 0.00283 D106 -3.14000 0.00000 -0.00000 0.00000 0.00000 -3.14000 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.275297D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578636 5.333553 7.261411 2 9 0 -1.127523 7.968268 3.817561 3 9 0 3.875521 9.622292 3.827625 4 8 0 3.099250 5.642113 4.899189 5 1 0 3.278976 5.389162 3.971778 6 7 0 5.299102 7.394386 0.961937 7 7 0 4.424255 5.993537 2.492872 8 7 0 4.969089 7.070928 3.098419 9 7 0 2.035476 7.549751 8.474674 10 7 0 -0.329292 9.373991 15.481930 11 6 0 4.644191 6.235892 1.212805 12 6 0 5.481465 7.894496 2.169819 13 6 0 4.924564 7.192446 4.546569 14 6 0 3.517006 6.947939 5.055017 15 6 0 2.405384 8.022678 4.909302 16 6 0 1.045720 7.534990 4.562393 17 6 0 0.101532 8.394897 4.137325 18 6 0 0.338366 9.826937 4.264505 19 6 0 1.627445 10.192228 4.201411 20 6 0 2.655251 9.363414 4.345426 21 6 0 3.040132 7.600883 6.286274 22 6 0 2.257570 6.937786 7.349664 23 6 0 0.953436 5.546128 8.844027 24 6 0 1.296875 6.773770 9.340265 25 6 0 0.946988 7.315617 10.666758 26 6 0 0.338936 6.516455 11.643247 27 6 0 0.007012 7.041564 12.881850 28 6 0 0.286396 8.384082 13.162303 29 6 0 0.898933 9.190747 12.197796 30 6 0 1.225564 8.655977 10.960604 31 6 0 -0.054657 8.932975 14.447452 32 1 0 4.320127 5.552644 0.441476 33 1 0 5.958827 8.830839 2.419539 34 1 0 0.815599 6.482068 4.667305 35 1 0 -0.478212 10.461859 4.602348 36 1 0 3.661950 8.394632 6.688471 37 1 0 0.371589 4.765821 9.311966 38 1 0 0.129672 5.471285 11.441799 39 1 0 -0.462595 6.420332 13.636131 40 1 0 1.113611 10.229480 12.422829 41 1 0 1.700125 9.270213 10.204621 42 1 0 5.293368 8.179842 4.814194 43 1 0 5.569345 6.427103 4.988109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111273 0.000000 3 F 5.954817 5.269378 0.000000 4 O 2.826229 4.944343 4.194362 0.000000 5 H 3.703503 5.108112 4.277387 0.977945 0.000000 6 N 7.600807 7.055880 3.899014 4.838571 4.142581 7 N 5.592145 6.039586 3.905193 2.769386 1.965730 8 N 5.643061 6.204116 2.870033 2.963205 2.539207 9 N 2.567537 5.645211 5.410753 4.189844 5.146893 10 N 9.356402 11.775853 12.392132 11.733551 12.703624 11 C 6.840868 6.564950 4.346935 4.040896 3.192600 12 C 6.907591 6.811697 2.883168 4.265869 3.791400 13 C 4.692662 6.145006 2.742540 2.420670 2.508022 14 C 3.351372 4.913656 2.964319 1.379849 1.913074 15 C 3.667059 3.698147 2.426951 2.479645 2.928740 16 C 3.523496 2.337838 3.592282 2.813077 3.152910 17 C 4.616662 1.339715 3.980629 4.140600 4.376985 18 C 5.541679 2.408992 3.569902 5.053519 5.331672 19 C 5.742186 3.561346 2.349125 4.832873 5.084264 20 C 5.089385 4.066257 1.350628 3.788386 4.040214 21 C 2.868387 4.857866 3.290733 2.400892 3.210242 22 C 1.744220 4.999649 4.714774 2.896899 3.853780 23 C 1.714858 5.955040 7.093517 4.491712 5.401073 24 C 2.544650 6.148559 6.719575 4.924668 5.887827 25 C 3.990482 7.186171 7.789146 6.379475 7.346575 26 C 4.704955 8.093183 9.123464 7.339355 8.292531 27 C 6.080842 9.181900 10.178630 8.674288 9.634603 28 C 6.767284 9.460247 10.077262 9.149295 10.118836 29 C 6.301415 8.708002 8.894159 8.408559 9.369313 30 C 4.984695 7.552021 7.670425 7.023875 7.983249 31 C 8.201382 10.727361 11.344698 10.580464 11.550388 32 H 7.353590 6.849094 5.312788 4.622743 3.684258 33 H 7.406808 7.274259 2.636146 4.949123 4.629923 34 H 2.937805 2.589706 4.464212 2.444250 2.783241 35 H 6.131946 2.693602 4.501117 6.009684 6.344001 36 H 3.746820 5.600264 3.120449 3.330844 4.069391 37 H 2.446234 6.533872 8.120397 5.261238 6.112206 38 H 4.426523 8.120619 9.446581 7.187024 8.107162 39 H 6.781207 9.962055 11.192792 9.467128 10.414527 40 H 7.129277 9.175314 9.048445 9.032821 9.976861 41 H 4.916761 7.105293 6.747028 6.577862 7.510237 42 H 5.281048 6.501221 2.250393 3.355808 3.543351 43 H 4.721177 6.970897 3.798025 2.593354 2.712202 6 7 8 9 10 6 N 0.000000 7 N 2.251999 0.000000 8 N 2.185885 1.350667 0.000000 9 N 8.192472 6.626463 6.143246 0.000000 10 N 15.698021 14.238655 13.664855 7.617192 0.000000 11 C 1.354235 1.321242 2.087674 7.827283 15.433442 12 C 1.319979 2.199023 1.342793 7.193392 14.600209 13 C 3.609799 2.430095 1.453921 4.889223 12.326567 14 C 4.486479 2.880724 2.439661 3.775071 11.375423 15 C 4.934576 3.745982 3.279894 3.615573 11.003861 16 C 5.574434 4.251293 4.213241 4.035564 11.158354 17 C 6.172426 5.211207 5.150275 4.823587 11.394924 18 C 6.436859 5.876063 5.513522 5.078511 11.246402 19 C 5.639431 5.326374 4.703796 5.040828 11.478172 20 C 4.723877 4.232895 3.487745 4.552381 11.529498 21 C 5.787414 4.346177 3.763528 2.408535 9.952739 22 C 7.089602 5.401347 5.044119 1.299798 8.874722 23 C 9.188483 7.251477 7.173736 2.306889 7.769149 24 C 9.305878 7.568094 7.248040 1.377289 6.864810 25 C 10.636290 8.980628 8.574201 2.458630 5.389960 26 C 11.809504 10.034572 9.734466 3.739760 4.831927 27 C 13.046648 11.337603 10.969894 4.878127 3.509092 28 C 13.227080 11.690737 11.177376 5.072402 2.596086 29 C 12.199710 10.809051 10.191097 4.224480 3.511076 30 C 10.870081 9.435183 8.851006 2.838933 4.834823 31 C 14.590720 13.100111 12.550131 6.477349 1.157611 32 H 2.149718 2.100823 3.128208 8.587219 16.199847 33 H 2.150171 3.226542 2.130199 7.327928 14.507292 34 H 5.887603 4.241369 4.478798 4.138128 11.253005 35 H 7.485943 6.960601 6.590395 5.458379 10.934850 36 H 6.039367 4.893814 4.043424 2.559250 9.706394 37 H 10.045533 8.026919 8.065897 3.349604 7.732717 38 H 11.842670 9.939792 9.777054 4.093403 5.635994 39 H 13.956401 12.175207 11.873071 5.844364 3.485519 40 H 12.526298 11.291927 10.572879 4.859909 3.488829 41 H 10.094482 8.810707 8.125336 2.462756 5.655024 42 H 3.931521 3.305121 2.068509 4.940646 12.117792 43 H 4.149546 2.779463 2.084645 5.089667 12.393480 11 12 13 14 15 11 C 0.000000 12 C 2.089945 0.000000 13 C 3.479596 2.540070 0.000000 14 C 4.066959 3.616551 1.516418 0.000000 15 C 4.676425 4.121101 2.677149 1.553061 0.000000 16 C 5.084918 5.052672 3.893972 2.587385 1.485555 17 C 5.818065 5.750231 4.987485 3.821165 2.458095 18 C 6.383463 5.879923 5.296537 4.360881 2.818453 19 C 5.803889 4.925486 4.470886 3.850259 2.411068 20 C 4.852895 3.857262 3.146957 2.660951 1.475792 21 C 5.493296 4.794947 2.597013 1.473003 1.573807 22 C 6.621907 6.175726 3.877505 2.617572 2.674734 23 C 8.504881 8.400175 6.078516 4.784721 4.870679 24 C 8.806216 8.377476 6.026187 4.829354 4.735187 25 C 10.208445 9.648552 7.300205 6.183188 5.981234 26 C 11.287518 10.866943 8.476307 7.327419 7.203120 27 C 12.582494 12.060047 9.678945 8.578353 8.383096 28 C 12.899442 12.168120 9.857153 8.844627 8.528350 29 C 11.976149 11.101359 8.873566 7.931190 7.533653 30 C 10.609590 9.796450 7.547474 6.560796 6.197685 31 C 14.300675 13.508048 11.218269 10.242801 9.892257 32 H 1.080182 3.133711 4.461624 4.886371 5.452410 33 H 3.149321 1.080265 2.877202 4.056297 4.413502 34 H 5.162585 5.477471 4.171667 2.768565 2.226984 35 H 7.455657 6.930101 6.315232 5.339879 3.789321 36 H 5.967233 4.896834 2.761736 2.186801 2.209695 37 H 9.274300 9.322538 7.023325 5.725111 5.841823 38 H 11.207043 10.976486 8.573072 7.378720 7.373058 39 H 13.433253 12.999281 10.594232 9.473705 9.324717 40 H 12.412831 11.386594 9.261879 8.416025 7.936734 41 H 9.936166 8.986055 6.835764 5.934006 5.485813 42 H 4.143715 2.666369 1.087470 2.175096 2.893820 43 H 3.891707 3.178635 1.093823 2.118453 3.544392 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417045 1.457053 0.000000 19 C 2.744016 2.358584 1.341321 0.000000 20 C 2.445567 2.739126 2.364182 1.328179 0.000000 21 C 2.637004 3.726098 4.042574 3.613504 2.649819 22 C 3.097437 4.134101 4.642062 4.571646 3.881657 23 C 4.721915 5.567249 6.298861 6.602607 6.140460 24 C 4.844646 5.579200 6.000325 6.180853 5.787905 25 C 6.109104 6.671816 6.904056 7.109052 6.860821 26 C 7.188564 7.741044 8.087343 8.399553 8.168762 27 C 8.398557 8.849133 9.062380 9.375634 9.234429 28 C 8.675021 9.026877 9.014175 9.239339 9.181932 29 C 7.814247 8.138821 7.978476 8.091715 8.048240 30 C 6.498158 6.920169 6.855364 6.943217 6.804781 31 C 10.043883 10.325339 10.229665 10.459280 10.468037 32 H 5.624357 6.287627 6.981371 6.550832 5.703911 33 H 5.514496 6.119538 5.998807 4.877430 3.860867 34 H 1.082869 2.109427 3.402667 3.826413 3.433668 35 H 3.300080 2.196516 1.088147 2.160380 3.330342 36 H 3.479059 4.380060 4.355837 3.681852 2.727974 37 H 5.539061 6.326138 7.147927 7.559156 7.142793 38 H 7.240459 7.867886 8.398143 8.772334 8.478545 39 H 9.265538 9.718253 10.003693 10.373495 10.232296 40 H 8.309714 8.546319 8.204956 8.237544 8.268686 41 H 5.939191 6.335121 6.119584 6.074037 5.937265 42 H 4.303691 5.240187 5.250440 4.226605 2.929206 43 H 4.676733 5.873076 6.280574 5.507598 4.186515 21 22 23 24 25 21 C 0.000000 22 C 1.477463 0.000000 23 C 3.888241 2.422932 0.000000 24 C 3.612467 2.216377 1.367957 0.000000 25 C 4.863257 3.586571 2.540371 1.474993 0.000000 26 C 6.096688 4.721603 3.025686 2.507506 1.400685 27 C 7.281090 5.973346 4.408635 3.778662 2.421837 28 C 7.448237 6.305876 5.210224 4.268741 2.793876 29 C 6.485251 5.515986 4.953179 3.763724 2.421259 30 C 5.123986 4.129903 3.771619 2.484610 1.400183 31 C 8.829326 7.726951 6.624602 5.707203 4.232350 32 H 6.324187 7.341378 9.051934 9.477322 10.910662 33 H 4.998321 6.448960 8.781646 8.594287 9.768881 34 H 2.970076 3.079287 4.282522 4.706726 6.058507 35 H 4.837307 5.239402 6.648749 6.261053 6.979048 36 H 1.085568 2.128816 4.482906 3.905481 4.935794 37 H 4.930873 3.482095 1.079996 2.211066 2.944148 38 H 6.291693 4.839850 2.726281 2.734095 2.161078 39 H 8.226979 6.869259 5.072833 4.655655 3.406704 40 H 6.948260 6.154746 5.896377 4.634406 3.406192 41 H 4.464944 3.728503 4.034546 2.672442 2.145047 42 H 2.753050 4.145766 6.481590 6.199541 7.341009 43 H 3.075697 4.099463 6.078720 6.108636 7.375819 26 27 28 29 30 26 C 0.000000 27 C 1.385659 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788002 2.425375 1.398637 0.000000 30 C 2.414470 2.789693 2.409034 1.386835 0.000000 31 C 3.722640 2.456084 1.438474 2.456977 3.724756 32 H 11.927217 13.250764 13.642121 12.773074 11.395571 33 H 11.046100 12.169041 12.156605 11.015732 9.766480 34 H 6.992293 8.273186 8.721394 8.003261 6.670800 35 H 8.112226 8.971289 8.841641 7.823240 6.825796 36 H 6.254580 7.317603 7.301026 6.214557 4.924977 37 H 2.915589 4.249234 5.284332 5.309056 4.310521 38 H 1.084783 2.134144 3.386604 3.872686 3.402175 39 H 2.150181 1.084158 2.154487 3.405550 3.873814 40 H 3.872263 3.405594 2.153277 1.084294 2.150941 41 H 3.391999 3.873120 3.395841 2.149643 1.083514 42 H 8.599373 9.712276 9.736653 8.651622 7.385938 43 H 8.464988 9.676170 9.927576 9.023861 7.714078 31 32 33 34 35 31 C 0.000000 32 H 15.057647 0.000000 33 H 13.447792 4.164689 0.000000 34 H 10.120058 5.568049 6.084568 0.000000 35 H 9.972109 8.027285 6.990018 4.185320 0.000000 36 H 8.620021 6.894566 4.867207 3.980543 5.076050 37 H 6.627222 9.741440 9.759465 4.971472 7.439591 38 H 4.588162 11.771730 11.254635 6.883745 8.488430 39 H 2.671710 14.061516 13.147514 9.059660 9.896637 40 H 2.672989 13.255466 11.202595 8.618588 7.984224 41 H 4.603759 10.770503 8.884655 6.262428 6.127857 42 H 11.043923 5.193268 2.569242 4.791078 6.209961 43 H 11.286628 4.795529 3.539377 4.764875 7.280179 36 37 38 39 40 36 H 0.000000 37 H 5.556750 0.000000 38 H 6.604322 2.256632 0.000000 39 H 8.317434 4.704430 2.463039 0.000000 40 H 6.537856 6.330848 4.956913 4.297224 0.000000 41 H 4.120523 4.780312 4.292876 4.957261 2.486894 42 H 2.494108 7.490621 8.827524 10.679586 8.919793 43 H 3.224989 6.962203 8.494336 10.543843 9.465025 41 42 43 41 H 0.000000 42 H 6.569399 0.000000 43 H 7.089862 1.782836 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253118 0.0636599 0.0617095 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4388091941 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000082 0.000039 -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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2359 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 23. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2840 107. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001077 -0.000002031 0.000000277 2 9 0.000001143 -0.000001620 0.000000932 3 9 -0.000000756 0.000001595 -0.000001105 4 8 0.000001624 -0.000001314 -0.000003021 5 1 0.000001179 0.000001509 0.000003283 6 7 -0.000000501 0.000005078 -0.000001098 7 7 0.000000703 -0.000001193 -0.000000767 8 7 0.000000051 0.000005765 0.000000536 9 7 0.000000804 0.000000744 0.000000567 10 7 -0.000000785 -0.000001264 0.000001338 11 6 0.000000892 0.000002232 0.000001952 12 6 -0.000000175 0.000000088 -0.000003349 13 6 0.000000637 0.000001105 -0.000000779 14 6 -0.000002233 0.000002330 0.000000753 15 6 0.000002273 -0.000000382 -0.000002464 16 6 0.000000279 -0.000000205 0.000000621 17 6 -0.000004148 -0.000004540 -0.000000419 18 6 -0.000002031 -0.000000673 0.000000408 19 6 -0.000000644 0.000002134 -0.000000400 20 6 -0.000005475 -0.000002163 0.000001704 21 6 0.000000224 0.000000732 0.000000037 22 6 0.000001109 0.000000780 0.000000781 23 6 0.000001576 -0.000001850 -0.000001510 24 6 0.000001463 -0.000000389 0.000001000 25 6 0.000000639 -0.000001348 -0.000000656 26 6 0.000001508 -0.000002210 0.000000205 27 6 0.000000620 -0.000001605 0.000001179 28 6 -0.000000285 -0.000001081 0.000001537 29 6 -0.000000259 -0.000000110 -0.000000591 30 6 -0.000000565 0.000000540 0.000000443 31 6 0.000000570 -0.000002313 -0.000002081 32 1 0.000000768 0.000001612 0.000000582 33 1 -0.000001710 0.000002248 -0.000000121 34 1 0.000000745 -0.000000702 -0.000000025 35 1 -0.000002908 -0.000003065 -0.000000037 36 1 -0.000001387 0.000000832 -0.000000048 37 1 0.000002635 -0.000000330 0.000000446 38 1 0.000002619 -0.000000929 0.000000511 39 1 0.000001960 -0.000001624 0.000000069 40 1 -0.000001568 -0.000000966 -0.000000038 41 1 -0.000001064 -0.000000491 0.000000224 42 1 -0.000000878 0.000002031 -0.000000163 43 1 0.000000274 0.000003045 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005765 RMS 0.000001672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003386 RMS 0.000000609 Search for a local minimum. Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.16D-09 DEPred=-9.28D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.27D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00191 0.00357 0.00840 0.01068 0.01189 Eigenvalues --- 0.01430 0.01461 0.01561 0.01741 0.01789 Eigenvalues --- 0.01832 0.01878 0.01908 0.02051 0.02085 Eigenvalues --- 0.02096 0.02146 0.02152 0.02181 0.02183 Eigenvalues --- 0.02206 0.02211 0.02215 0.02331 0.02391 Eigenvalues --- 0.02412 0.02497 0.02524 0.02566 0.02628 Eigenvalues --- 0.02790 0.02932 0.03348 0.04641 0.05403 Eigenvalues --- 0.05794 0.06002 0.06072 0.06715 0.07274 Eigenvalues --- 0.07628 0.09106 0.09212 0.11214 0.12955 Eigenvalues --- 0.13244 0.14813 0.15800 0.15937 0.15980 Eigenvalues --- 0.15995 0.16001 0.16003 0.16006 0.16107 Eigenvalues --- 0.16468 0.17770 0.17972 0.20322 0.21204 Eigenvalues --- 0.21976 0.22180 0.22647 0.22950 0.23412 Eigenvalues --- 0.23608 0.24039 0.24288 0.24636 0.24685 Eigenvalues --- 0.24977 0.25112 0.25797 0.26099 0.28444 Eigenvalues --- 0.29295 0.29967 0.30956 0.31471 0.33168 Eigenvalues --- 0.33364 0.34160 0.34339 0.34411 0.34918 Eigenvalues --- 0.35018 0.35151 0.35206 0.35301 0.35384 Eigenvalues --- 0.35432 0.35462 0.35645 0.35655 0.35872 Eigenvalues --- 0.35962 0.36067 0.38052 0.39982 0.41943 Eigenvalues --- 0.42470 0.43266 0.45713 0.46064 0.46229 Eigenvalues --- 0.47015 0.47800 0.48237 0.49127 0.49608 Eigenvalues --- 0.50260 0.51877 0.52138 0.53366 0.54650 Eigenvalues --- 0.55110 0.56114 0.58112 0.59244 0.61002 Eigenvalues --- 0.64338 0.68079 1.29755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.13503027D-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= 1.91286080D-03 Quartic linear search produced a step of 0.23673. Iteration 1 RMS(Cart)= 0.00008362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00001 2.53169 R4 2.55232 0.00000 0.00000 0.00001 0.00001 2.55232 R5 1.84805 -0.00000 -0.00000 -0.00000 -0.00000 1.84805 R6 2.60754 0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55913 0.00000 -0.00000 0.00000 0.00000 2.55913 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55239 0.00000 0.00000 0.00000 0.00001 2.55240 R10 2.49678 -0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86561 0.00000 0.00000 0.00001 0.00001 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06703 -0.00000 -0.00000 -0.00000 -0.00000 2.06702 R21 2.93486 -0.00000 -0.00000 0.00001 0.00001 2.93487 R22 2.78357 -0.00000 -0.00000 -0.00001 -0.00001 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00001 -0.00001 2.80728 R24 2.78884 -0.00000 -0.00000 -0.00001 -0.00001 2.78883 R25 2.97406 0.00000 0.00000 0.00000 0.00000 2.97407 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 -0.00000 -0.00000 2.04632 R28 2.75343 0.00000 0.00000 -0.00000 -0.00000 2.75343 R29 2.53473 0.00000 0.00000 0.00001 0.00001 2.53474 R30 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R31 2.50989 0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 -0.00000 -0.00000 -0.00000 2.79200 R33 2.05143 -0.00000 -0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58507 R35 2.04090 -0.00000 -0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64597 R39 2.61852 0.00000 -0.00000 -0.00000 -0.00000 2.61851 R40 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64499 R42 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 -0.00000 -0.00000 -0.00000 -0.00001 2.71832 R45 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62073 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 0.00000 -0.00000 -0.00000 -0.00001 1.87154 A3 1.79406 -0.00000 -0.00000 0.00000 0.00000 1.79406 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A6 2.09540 -0.00000 -0.00000 -0.00001 -0.00001 2.09539 A7 2.27736 0.00000 0.00000 0.00001 0.00001 2.27737 A8 1.95016 -0.00000 -0.00000 -0.00000 -0.00000 1.95016 A9 2.00082 0.00000 0.00000 0.00000 0.00000 2.00082 A10 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12452 -0.00000 -0.00000 -0.00000 -0.00001 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14167 -0.00000 -0.00000 -0.00000 -0.00000 2.14167 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 -0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 0.00000 1.90237 A18 1.95917 -0.00000 -0.00000 0.00000 0.00000 1.95917 A19 1.87443 -0.00000 -0.00000 -0.00001 -0.00001 1.87443 A20 1.91352 0.00000 -0.00000 -0.00000 -0.00000 1.91351 A21 1.97768 0.00000 0.00000 -0.00000 0.00000 1.97768 A22 2.01263 0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11922 -0.00000 -0.00000 -0.00000 -0.00001 2.11921 A25 2.10516 -0.00000 -0.00000 0.00000 0.00000 2.10517 A26 2.03738 0.00000 0.00000 -0.00001 -0.00001 2.03737 A27 2.14522 0.00000 0.00000 0.00000 0.00000 2.14522 A28 1.94333 -0.00000 -0.00000 0.00000 0.00000 1.94334 A29 2.07770 0.00000 -0.00000 0.00000 0.00000 2.07770 A30 2.10539 -0.00000 -0.00000 0.00000 -0.00000 2.10539 A31 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10141 A32 2.08413 -0.00000 -0.00000 0.00000 0.00000 2.08413 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07480 -0.00000 -0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 -0.00000 -0.00000 -0.00000 -0.00000 2.07867 A37 2.00399 0.00000 -0.00000 0.00001 0.00001 2.00400 A38 2.06985 -0.00000 -0.00000 -0.00001 -0.00001 2.06984 A39 2.18572 0.00000 0.00000 0.00000 0.00000 2.18573 A40 2.17567 -0.00000 -0.00000 -0.00002 -0.00002 2.17566 A41 2.06415 -0.00000 -0.00000 -0.00001 -0.00001 2.06414 A42 2.13883 -0.00000 0.00000 -0.00001 -0.00001 2.13883 A43 2.06841 0.00000 0.00000 0.00002 0.00002 2.06842 A44 2.18236 0.00000 -0.00000 0.00000 0.00000 2.18236 A45 2.03573 0.00000 0.00000 -0.00000 0.00000 2.03573 A46 2.13694 0.00000 0.00000 0.00001 0.00001 2.13695 A47 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A48 1.94432 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A49 1.99359 0.00000 -0.00000 0.00000 0.00000 1.99359 A50 2.19265 0.00000 -0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 0.00000 -0.00000 -0.00000 -0.00000 1.93317 A53 2.10217 0.00000 0.00000 0.00001 0.00001 2.10218 A54 2.24783 -0.00000 -0.00000 -0.00000 -0.00001 2.24782 A55 1.99574 0.00000 0.00000 0.00000 0.00000 1.99575 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.20975 -0.00000 -0.00000 -0.00000 -0.00001 2.20975 A58 2.11805 0.00000 -0.00000 -0.00000 -0.00000 2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07857 -0.00000 0.00000 0.00000 0.00000 2.07858 A61 2.10707 0.00000 -0.00000 -0.00000 -0.00000 2.10707 A62 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09901 A63 2.07705 0.00000 -0.00000 0.00000 0.00000 2.07706 A64 2.08838 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 0.00000 -0.00000 0.00000 0.00000 2.10424 A66 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A68 2.09173 -0.00000 -0.00000 -0.00000 -0.00000 2.09173 A69 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 -0.00000 -0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 -0.00000 0.00000 0.00000 0.00000 2.08991 A72 2.10356 0.00000 -0.00000 0.00000 0.00000 2.10356 A73 2.10539 0.00000 -0.00000 -0.00000 -0.00000 2.10539 A74 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A75 2.10248 -0.00000 -0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.01120 0.00000 -0.00000 0.00001 0.00001 0.01121 D2 3.14074 0.00000 -0.00000 0.00001 0.00001 3.14075 D3 -0.01255 -0.00000 0.00000 -0.00002 -0.00002 -0.01257 D4 3.12436 -0.00000 0.00000 -0.00002 -0.00002 3.12434 D5 -0.87226 0.00000 0.00001 0.00003 0.00003 -0.87223 D6 1.68092 -0.00000 0.00000 0.00003 0.00003 1.68095 D7 2.90129 0.00000 0.00000 0.00003 0.00003 2.90132 D8 -0.00777 0.00000 -0.00001 0.00003 0.00002 -0.00775 D9 3.13390 0.00000 0.00000 0.00001 0.00001 3.13391 D10 0.00723 -0.00000 0.00000 -0.00004 -0.00003 0.00720 D11 -3.12390 -0.00000 0.00000 -0.00001 -0.00001 -3.12391 D12 -0.00016 -0.00000 -0.00001 -0.00001 -0.00002 -0.00018 D13 3.13386 -0.00000 -0.00000 -0.00002 -0.00002 3.13384 D14 0.00502 0.00000 0.00001 -0.00001 0.00000 0.00502 D15 -3.13665 0.00000 0.00000 0.00001 0.00001 -3.13664 D16 -0.00472 0.00000 0.00000 0.00003 0.00003 -0.00469 D17 3.12693 0.00000 0.00001 0.00001 0.00002 3.12694 D18 -3.13769 0.00000 -0.00000 0.00004 0.00003 -3.13766 D19 -0.00604 -0.00000 0.00000 0.00001 0.00001 -0.00603 D20 -0.86282 -0.00000 -0.00000 -0.00005 -0.00005 -0.86287 D21 -3.01212 -0.00000 -0.00000 -0.00005 -0.00006 -3.01217 D22 1.19229 -0.00000 -0.00000 -0.00005 -0.00006 1.19224 D23 2.26938 -0.00000 0.00000 -0.00005 -0.00005 2.26933 D24 0.12008 0.00000 0.00000 -0.00006 -0.00005 0.12003 D25 -1.95870 0.00000 0.00000 -0.00006 -0.00005 -1.95875 D26 -0.00649 0.00000 0.00000 -0.00001 -0.00001 -0.00650 D27 -3.13676 0.00000 0.00000 -0.00000 0.00000 -3.13676 D28 -0.00361 -0.00000 0.00000 -0.00001 -0.00001 -0.00362 D29 -3.13755 0.00000 0.00000 0.00001 0.00001 -3.13754 D30 1.18935 0.00000 -0.00000 0.00002 0.00001 1.18936 D31 -1.32371 0.00000 -0.00000 0.00002 0.00001 -1.32369 D32 -2.62641 0.00000 -0.00000 0.00002 0.00001 -2.62640 D33 -2.98733 0.00000 -0.00000 0.00002 0.00002 -2.98731 D34 0.78280 0.00000 -0.00000 0.00002 0.00002 0.78282 D35 -0.51990 0.00000 -0.00000 0.00002 0.00002 -0.51988 D36 -0.88286 0.00000 -0.00001 0.00002 0.00001 -0.88285 D37 2.88727 -0.00000 -0.00001 0.00002 0.00001 2.88728 D38 1.58456 -0.00000 -0.00001 0.00002 0.00001 1.58457 D39 -0.04597 -0.00000 0.00000 -0.00001 -0.00001 -0.04598 D40 -2.56338 -0.00000 -0.00000 -0.00001 -0.00001 -2.56339 D41 2.45547 0.00000 0.00000 -0.00001 -0.00001 2.45546 D42 -0.06195 0.00000 -0.00000 -0.00001 -0.00001 -0.06196 D43 0.07342 0.00000 -0.00000 0.00001 0.00001 0.07342 D44 2.66087 -0.00000 -0.00000 0.00000 -0.00000 2.66086 D45 -2.38613 0.00000 -0.00000 0.00001 0.00000 -2.38612 D46 0.20132 -0.00000 -0.00000 0.00000 -0.00000 0.20132 D47 -2.89078 -0.00000 -0.00001 0.00004 0.00003 -2.89075 D48 0.26537 -0.00000 -0.00001 0.00003 0.00003 0.26539 D49 -0.30398 0.00000 -0.00000 0.00003 0.00003 -0.30395 D50 2.85217 0.00000 -0.00000 0.00003 0.00003 2.85219 D51 2.26910 -0.00000 -0.00001 0.00004 0.00004 2.26913 D52 -0.85795 -0.00000 -0.00001 0.00004 0.00003 -0.85791 D53 0.10416 0.00000 0.00001 -0.00006 -0.00004 0.10411 D54 3.08559 0.00000 0.00001 -0.00004 -0.00003 3.08557 D55 -2.44257 -0.00000 0.00001 -0.00005 -0.00004 -2.44260 D56 0.53887 0.00000 0.00001 -0.00003 -0.00002 0.53885 D57 1.27781 0.00000 0.00001 -0.00006 -0.00005 1.27776 D58 -2.02394 0.00000 0.00001 -0.00004 -0.00003 -2.02397 D59 -0.19090 0.00000 0.00001 -0.00001 -0.00001 -0.19091 D60 -2.54822 0.00000 0.00000 -0.00001 -0.00001 -2.54823 D61 2.32856 -0.00000 0.00000 0.00000 0.00000 2.32856 D62 -0.02876 -0.00000 -0.00000 0.00000 0.00000 -0.02875 D63 3.13830 0.00000 0.00000 -0.00001 -0.00001 3.13830 D64 -0.20460 0.00000 0.00000 -0.00001 -0.00001 -0.20461 D65 -0.01795 0.00000 0.00000 -0.00000 -0.00000 -0.01795 D66 2.92233 0.00000 -0.00000 -0.00001 -0.00001 2.92232 D67 -2.82167 0.00000 -0.00000 -0.00001 -0.00001 -2.82168 D68 0.53949 -0.00000 -0.00000 -0.00002 -0.00003 0.53947 D69 0.51687 -0.00000 -0.00000 -0.00001 -0.00001 0.51686 D70 -2.40516 -0.00000 -0.00000 -0.00002 -0.00002 -2.40518 D71 -0.28360 0.00000 0.00000 0.00001 0.00001 -0.28359 D72 2.62167 -0.00000 0.00000 0.00002 0.00003 2.62169 D73 2.71972 0.00000 -0.00001 0.00003 0.00002 2.71974 D74 -0.25447 -0.00000 -0.00001 0.00001 0.00000 -0.25447 D75 -0.14560 -0.00000 -0.00001 -0.00002 -0.00003 -0.14562 D76 2.98329 -0.00000 -0.00001 -0.00002 -0.00003 2.98326 D77 1.17065 -0.00000 -0.00001 -0.00001 -0.00002 1.17063 D78 -1.98365 -0.00000 -0.00001 -0.00001 -0.00003 -1.98367 D79 -2.75758 -0.00000 -0.00001 -0.00001 -0.00002 -2.75760 D80 0.37130 -0.00000 -0.00001 -0.00002 -0.00003 0.37128 D81 0.01198 0.00000 -0.00000 0.00002 0.00002 0.01199 D82 -3.13795 -0.00000 -0.00000 -0.00000 -0.00000 -3.13795 D83 -3.12444 0.00000 -0.00000 0.00002 0.00002 -3.12441 D84 0.00882 0.00000 0.00000 0.00001 0.00001 0.00882 D85 -3.00666 0.00000 0.00000 0.00013 0.00014 -3.00652 D86 0.13562 0.00000 0.00000 0.00014 0.00014 0.13576 D87 0.14362 0.00000 0.00000 0.00015 0.00016 0.14378 D88 -2.99729 0.00000 0.00000 0.00016 0.00016 -2.99713 D89 -3.13341 0.00000 -0.00000 0.00001 0.00001 -3.13340 D90 0.01855 0.00000 -0.00000 0.00002 0.00002 0.01857 D91 0.00751 0.00000 0.00000 0.00001 0.00001 0.00752 D92 -3.12372 0.00000 0.00000 0.00002 0.00002 -3.12371 D93 3.13489 -0.00000 0.00000 -0.00001 -0.00001 3.13488 D94 -0.00553 -0.00000 0.00000 -0.00001 -0.00001 -0.00554 D95 -0.00604 -0.00000 -0.00000 -0.00001 -0.00001 -0.00604 D96 3.13673 -0.00000 -0.00000 -0.00001 -0.00001 3.13673 D97 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14044 0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12753 -0.00000 0.00000 -0.00001 -0.00001 3.12751 D100 -0.00907 -0.00000 0.00000 -0.00001 -0.00001 -0.00908 D101 -0.00138 0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D103 3.13526 -0.00000 -0.00000 -0.00001 -0.00001 3.13525 D104 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D107 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 -0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-4.129900D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578561 5.333584 7.261395 2 9 0 -1.127487 7.968329 3.817464 3 9 0 3.875591 9.622282 3.827691 4 8 0 3.099212 5.642110 4.899200 5 1 0 3.278968 5.389149 3.971798 6 7 0 5.299051 7.394394 0.961945 7 7 0 4.424285 5.993501 2.492887 8 7 0 4.969090 7.070910 3.098433 9 7 0 2.035480 7.549753 8.474686 10 7 0 -0.329277 9.373948 15.481959 11 6 0 4.644188 6.235874 1.212819 12 6 0 5.481440 7.894491 2.169827 13 6 0 4.924558 7.192413 4.546584 14 6 0 3.516990 6.947929 5.055027 15 6 0 2.405389 8.022692 4.909299 16 6 0 1.045727 7.535025 4.562370 17 6 0 0.101564 8.394939 4.137255 18 6 0 0.338418 9.826977 4.264414 19 6 0 1.627505 10.192258 4.201367 20 6 0 2.655286 9.363419 4.345430 21 6 0 3.040118 7.600881 6.286277 22 6 0 2.257543 6.937797 7.349665 23 6 0 0.953368 5.546159 8.844013 24 6 0 1.296861 6.773779 9.340270 25 6 0 0.946991 7.315616 10.666773 26 6 0 0.339069 6.516409 11.643307 27 6 0 0.007148 7.041507 12.881913 28 6 0 0.286409 8.384060 13.162326 29 6 0 0.898822 9.190770 12.197775 30 6 0 1.225450 8.656011 10.960581 31 6 0 -0.054640 8.932942 14.447477 32 1 0 4.320124 5.552622 0.441495 33 1 0 5.958787 8.830839 2.419547 34 1 0 0.815581 6.482112 4.667300 35 1 0 -0.478174 10.461913 4.602199 36 1 0 3.661945 8.394618 6.688479 37 1 0 0.371481 4.765877 9.311942 38 1 0 0.129914 5.471211 11.441890 39 1 0 -0.462356 6.420241 13.636229 40 1 0 1.113405 10.229529 12.422779 41 1 0 1.699915 9.270279 10.204566 42 1 0 5.293385 8.179796 4.814224 43 1 0 5.569315 6.427051 4.988120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111286 0.000000 3 F 5.954796 5.269388 0.000000 4 O 2.826223 4.944333 4.194361 0.000000 5 H 3.703501 5.108115 4.277399 0.977944 0.000000 6 N 7.600793 7.055762 3.899003 4.838571 4.142579 7 N 5.592164 6.039587 3.905230 2.769410 1.965749 8 N 5.643070 6.204080 2.870027 2.963220 2.539213 9 N 2.567539 5.645289 5.410725 4.189837 5.146890 10 N 9.356391 11.775965 12.392116 11.733540 12.703616 11 C 6.840868 6.564892 4.346960 4.040905 3.192607 12 C 6.907588 6.811613 2.883146 4.265877 3.791401 13 C 4.692669 6.144990 2.742517 2.420675 2.508009 14 C 3.351369 4.913649 2.964306 1.379850 1.913070 15 C 3.667056 3.698144 2.426944 2.479650 2.928754 16 C 3.523492 2.337840 3.592286 2.813074 3.152924 17 C 4.616673 1.339712 3.980637 4.140594 4.376991 18 C 5.541699 2.408986 3.569904 5.053518 5.331677 19 C 5.742202 3.561351 2.349127 4.832882 5.084279 20 C 5.089377 4.066251 1.350632 3.788387 4.040223 21 C 2.868386 4.857879 3.290702 2.400888 3.210238 22 C 1.744221 4.999687 4.714746 2.896894 3.853778 23 C 1.714857 5.955087 7.093493 4.491704 5.401069 24 C 2.544649 6.148642 6.719549 4.924658 5.887822 25 C 3.990479 7.186273 7.789123 6.379465 7.346569 26 C 4.704951 8.093372 9.123446 7.339330 8.292512 27 C 6.080836 9.182082 10.178614 8.674266 9.634586 28 C 6.767278 9.460358 10.077243 9.149285 10.118829 29 C 6.301411 8.708037 8.894136 8.408562 9.369318 30 C 4.984694 7.552042 7.670400 7.023882 7.983258 31 C 8.201371 10.727472 11.344679 10.580452 11.550379 32 H 7.353583 6.849034 5.312821 4.622744 3.684260 33 H 7.406799 7.274158 2.636088 4.949126 4.629919 34 H 2.937786 2.589706 4.464221 2.444249 2.783266 35 H 6.131985 2.693580 4.501123 6.009692 6.344010 36 H 3.746819 5.600278 3.120402 3.330840 4.069383 37 H 2.446237 6.533903 8.120373 5.261235 6.112208 38 H 4.426518 8.120870 9.446561 7.186984 8.107130 39 H 6.781200 9.962285 11.192777 9.467098 10.414503 40 H 7.129273 9.175297 9.048423 9.032834 9.976875 41 H 4.916762 7.105234 6.747000 6.577884 7.510258 42 H 5.281049 6.501218 2.250367 3.355811 3.543342 43 H 4.721183 6.970877 3.797999 2.593347 2.712165 6 7 8 9 10 6 N 0.000000 7 N 2.252000 0.000000 8 N 2.185886 1.350670 0.000000 9 N 8.192455 6.626479 6.143245 0.000000 10 N 15.698010 14.238671 13.664860 7.617193 0.000000 11 C 1.354235 1.321241 2.087675 7.827283 15.433445 12 C 1.319977 2.199024 1.342795 7.193382 14.600209 13 C 3.609803 2.430089 1.453922 4.889218 12.326569 14 C 4.486468 2.880743 2.439668 3.775067 11.375423 15 C 4.934535 3.746011 3.279891 3.615590 11.003883 16 C 5.574370 4.251318 4.213228 4.035598 11.158392 17 C 6.172321 5.211215 5.150243 4.823658 11.395016 18 C 6.436741 5.876066 5.513486 5.078598 11.246526 19 C 5.639339 5.326391 4.703771 5.040887 11.478257 20 C 4.723825 4.232921 3.487733 4.552395 11.529528 21 C 5.787394 4.346193 3.763529 2.408536 9.952746 22 C 7.089585 5.401366 5.044123 1.299798 8.874721 23 C 9.188468 7.251495 7.173743 2.306893 7.769136 24 C 9.305860 7.568108 7.248040 1.377290 6.864805 25 C 10.636273 8.980643 8.574201 2.458631 5.389955 26 C 11.809478 10.034570 9.734446 3.739754 4.831922 27 C 13.046624 11.337604 10.969878 4.878124 3.509088 28 C 13.227067 11.690753 11.177379 5.072404 2.596083 29 C 12.199707 10.809082 10.191119 4.224490 3.511075 30 C 10.870079 9.435217 8.851031 2.838948 4.834819 31 C 14.590706 13.100125 12.550132 6.477348 1.157612 32 H 2.149719 2.100818 3.128207 8.587217 16.199846 33 H 2.150169 3.226541 2.130197 7.327908 14.507285 34 H 5.887565 4.241409 4.478802 4.138140 11.253011 35 H 7.485816 6.960603 6.590363 5.458506 10.935036 36 H 6.039351 4.893824 4.043422 2.559243 9.706401 37 H 10.045522 8.026941 8.065909 3.349605 7.732689 38 H 11.842629 9.939772 9.777011 4.093387 5.635989 39 H 13.956370 12.175197 11.873042 5.844356 3.485515 40 H 12.526306 11.291971 10.572919 4.859924 3.488829 41 H 10.094492 8.810758 8.125384 2.462783 5.655019 42 H 3.931532 3.305121 2.068510 4.940636 12.117792 43 H 4.149564 2.779433 2.084645 5.089656 12.393476 11 12 13 14 15 11 C 0.000000 12 C 2.089944 0.000000 13 C 3.479593 2.540080 0.000000 14 C 4.066960 3.616549 1.516421 0.000000 15 C 4.676420 4.121072 2.677150 1.553064 0.000000 16 C 5.084900 5.052626 3.893965 2.587380 1.485550 17 C 5.818017 5.750155 4.987472 3.821161 2.458094 18 C 6.383409 5.879836 5.296529 4.360883 2.818455 19 C 5.803859 4.925414 4.470884 3.850268 2.411077 20 C 4.852888 3.857220 3.146954 2.660950 1.475787 21 C 5.493293 4.794938 2.597016 1.473000 1.573809 22 C 6.621907 6.175719 3.877507 2.617570 2.674741 23 C 8.504880 8.400171 6.078519 4.784719 4.870683 24 C 8.806214 8.377467 6.026182 4.829349 4.735200 25 C 10.208445 9.648544 7.300200 6.183184 5.981253 26 C 11.287508 10.866918 8.476270 7.327402 7.203154 27 C 12.582486 12.060027 9.678915 8.578338 8.383130 28 C 12.899444 12.168117 9.857152 8.844626 8.528371 29 C 11.976162 11.101373 8.873596 7.931203 7.533660 30 C 10.609604 9.796464 7.547507 6.560812 6.197690 31 C 14.300676 13.508044 11.218267 10.242798 9.892277 32 H 1.080181 3.133710 4.461616 4.886368 5.452406 33 H 3.149319 1.080263 2.877214 4.056289 4.413458 34 H 5.162587 5.477447 4.171665 2.768561 2.226980 35 H 7.455595 6.930013 6.315237 5.339894 3.789333 36 H 5.967230 4.896826 2.761739 2.186798 2.209693 37 H 9.274304 9.322538 7.023334 5.725112 5.841823 38 H 11.207019 10.976442 8.573004 7.378685 7.373099 39 H 13.433239 12.999250 10.594184 9.473683 9.324758 40 H 12.412853 11.386622 9.261933 8.416049 7.936734 41 H 9.936191 8.986087 6.835833 5.934039 5.485802 42 H 4.143720 2.666384 1.087469 2.175100 2.893828 43 H 3.891698 3.178660 1.093822 2.118450 3.544391 16 17 18 19 20 16 C 0.000000 17 C 1.345963 0.000000 18 C 2.417045 1.457052 0.000000 19 C 2.744026 2.358593 1.341324 0.000000 20 C 2.445561 2.739121 2.364176 1.328181 0.000000 21 C 2.637004 3.726113 4.042600 3.613525 2.649816 22 C 3.097450 4.134136 4.642108 4.571679 3.881658 23 C 4.721927 5.567287 6.298912 6.602641 6.140460 24 C 4.844677 5.579270 6.000412 6.180911 5.787917 25 C 6.109143 6.671902 6.904164 7.109124 6.860841 26 C 7.188645 7.741194 8.087516 8.399667 8.168802 27 C 8.398632 8.849279 9.062553 9.375750 9.234471 28 C 8.675060 9.026970 9.014297 9.239422 9.181959 29 C 7.814249 8.138854 7.978535 8.091756 8.048248 30 C 6.498155 6.920191 6.855409 6.943247 6.804783 31 C 10.043920 10.325431 10.229788 10.459363 10.468064 32 H 5.624341 6.287579 6.981318 6.550806 5.703908 33 H 5.514434 6.119444 5.998698 4.877330 3.860801 34 H 1.082868 2.109425 3.402664 3.826421 3.433664 35 H 3.300080 2.196509 1.088147 2.160385 3.330344 36 H 3.479058 4.380075 4.355866 3.681873 2.727969 37 H 5.539064 6.326162 7.147962 7.559179 7.142787 38 H 7.240570 7.868080 8.398353 8.772471 8.478593 39 H 9.265634 9.718433 10.003899 10.373633 10.232347 40 H 8.309691 8.546312 8.204972 8.237555 8.268683 41 H 5.939146 6.335078 6.119558 6.074018 5.937246 42 H 4.303691 5.240188 5.250446 4.226615 2.929214 43 H 4.676721 5.873061 6.280567 5.507598 4.186510 21 22 23 24 25 21 C 0.000000 22 C 1.477463 0.000000 23 C 3.888241 2.422933 0.000000 24 C 3.612467 2.216376 1.367958 0.000000 25 C 4.863259 3.586571 2.540368 1.474993 0.000000 26 C 6.096680 4.721596 3.025688 2.507505 1.400686 27 C 7.281086 5.973341 4.408632 3.778660 2.421836 28 C 7.448243 6.305876 5.210215 4.268738 2.793874 29 C 6.485268 5.515993 4.953169 3.763724 2.421259 30 C 5.124005 4.129913 3.771613 2.484613 1.400186 31 C 8.829331 7.726948 6.624589 5.707197 4.232344 32 H 6.324181 7.341374 9.051928 9.477318 10.910659 33 H 4.998303 6.448944 8.781635 8.594270 9.768866 34 H 2.970067 3.079283 4.282514 4.706734 6.058520 35 H 4.837354 5.239476 6.648830 6.261181 6.979207 36 H 1.085566 2.128812 4.482905 3.905476 4.935792 37 H 4.930874 3.482097 1.079995 2.211063 2.944137 38 H 6.291671 4.839834 2.726290 2.734092 2.161077 39 H 8.226969 6.869250 5.072832 4.655652 3.406703 40 H 6.948285 6.154757 5.896366 4.634406 3.406192 41 H 4.464977 3.728523 4.034539 2.672447 2.145050 42 H 2.753052 4.145763 6.481588 6.199531 7.340999 43 H 3.075700 4.099462 6.078721 6.108625 7.375806 26 27 28 29 30 26 C 0.000000 27 C 1.385658 0.000000 28 C 2.407969 1.399667 0.000000 29 C 2.788005 2.425378 1.398638 0.000000 30 C 2.414474 2.789695 2.409032 1.386832 0.000000 31 C 3.722635 2.456081 1.438471 2.456974 3.724750 32 H 11.927207 13.250757 13.642120 12.773079 11.395578 33 H 11.046066 12.169011 12.156595 11.015741 9.766489 34 H 6.992346 8.273231 8.721404 8.003238 6.670773 35 H 8.112465 8.971532 8.841823 7.823343 6.825880 36 H 6.254558 7.317587 7.301031 6.214584 4.925006 37 H 2.915591 4.249226 5.284311 5.309030 4.310500 38 H 1.084783 2.134144 3.386604 3.872687 3.402177 39 H 2.150179 1.084158 2.154488 3.405552 3.873816 40 H 3.872265 3.405597 2.153278 1.084293 2.150939 41 H 3.392002 3.873122 3.395839 2.149640 1.083513 42 H 8.599329 9.712240 9.736649 8.651651 7.385971 43 H 8.464926 9.676116 9.927569 9.023900 7.714124 31 32 33 34 35 31 C 0.000000 32 H 15.057644 0.000000 33 H 13.447782 4.164687 0.000000 34 H 10.120065 5.568052 6.084529 0.000000 35 H 9.972293 8.027220 6.989910 4.185314 0.000000 36 H 8.620026 6.894560 4.867192 3.980532 5.076106 37 H 6.627196 9.741437 9.759458 4.971457 7.439651 38 H 4.588158 11.771711 11.254579 6.883831 8.488713 39 H 2.671708 14.061504 13.147472 9.059726 9.896922 40 H 2.672988 13.255477 11.202621 8.618543 7.984272 41 H 4.603754 10.770517 8.884685 6.262367 6.127853 42 H 11.043919 5.193269 2.569260 4.791080 6.209984 43 H 11.286620 4.795509 3.539415 4.764866 7.280190 36 37 38 39 40 36 H 0.000000 37 H 5.556751 0.000000 38 H 6.604277 2.256663 0.000000 39 H 8.317407 4.704430 2.463040 0.000000 40 H 6.537901 6.330817 4.956913 4.297227 0.000000 41 H 4.120584 4.780288 4.292877 4.957262 2.486890 42 H 2.494108 7.490624 8.827447 10.679529 8.919851 43 H 3.224996 6.962214 8.494225 10.543761 9.465100 41 42 43 41 H 0.000000 42 H 6.569472 0.000000 43 H 7.089959 1.782833 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253117 0.0636598 0.0617093 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4378039425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000123 0.000098 -0.000067 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1971 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1954 64. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000000202 -0.000001694 -0.000000204 2 9 -0.000000603 -0.000002904 0.000000626 3 9 -0.000003039 0.000001960 -0.000000691 4 8 0.000002586 0.000000358 -0.000003940 5 1 0.000000739 0.000000504 0.000002329 6 7 0.000003009 0.000002403 -0.000001955 7 7 -0.000000558 0.000001468 0.000000146 8 7 0.000001489 0.000001380 0.000000110 9 7 -0.000000168 -0.000000272 0.000000680 10 7 -0.000000334 -0.000001681 0.000000435 11 6 -0.000000885 0.000002269 0.000002495 12 6 -0.000004252 0.000002374 -0.000000577 13 6 0.000000471 0.000001332 -0.000000392 14 6 -0.000000147 0.000002907 -0.000000536 15 6 0.000000903 -0.000002083 -0.000001019 16 6 -0.000002225 0.000000227 -0.000000216 17 6 -0.000000747 -0.000002981 0.000000194 18 6 -0.000001145 -0.000001452 0.000000029 19 6 -0.000002136 0.000001083 -0.000000530 20 6 -0.000002179 0.000000198 0.000000682 21 6 0.000000147 0.000000942 0.000000877 22 6 0.000001305 0.000000001 0.000000999 23 6 0.000003429 0.000000031 -0.000000910 24 6 0.000000734 -0.000000076 0.000000333 25 6 0.000000743 -0.000000052 0.000000168 26 6 0.000002323 -0.000001180 -0.000001551 27 6 0.000000889 0.000000109 0.000001711 28 6 0.000000265 -0.000002523 -0.000000473 29 6 -0.000000909 -0.000000301 0.000001093 30 6 -0.000000917 -0.000002709 -0.000000938 31 6 -0.000000611 -0.000000856 0.000001115 32 1 0.000000957 0.000001287 -0.000000567 33 1 -0.000001590 0.000003382 -0.000000225 34 1 0.000000764 -0.000001659 -0.000000061 35 1 -0.000002567 -0.000002400 0.000000451 36 1 -0.000000684 0.000001696 0.000000084 37 1 0.000002435 -0.000001252 0.000000587 38 1 0.000002506 -0.000001610 0.000000291 39 1 0.000001793 -0.000001693 0.000000466 40 1 -0.000001530 -0.000000785 0.000000172 41 1 -0.000000680 -0.000000191 -0.000000543 42 1 -0.000001055 0.000002300 0.000000007 43 1 0.000001276 0.000002140 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004252 RMS 0.000001508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002303 RMS 0.000000597 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.74D-10 DEPred=-4.13D-10 R= 9.05D-01 Trust test= 9.05D-01 RLast= 3.76D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00168 0.00299 0.00792 0.01068 0.01158 Eigenvalues --- 0.01436 0.01461 0.01555 0.01744 0.01789 Eigenvalues --- 0.01846 0.01881 0.01910 0.02046 0.02083 Eigenvalues --- 0.02096 0.02146 0.02152 0.02181 0.02183 Eigenvalues --- 0.02206 0.02211 0.02216 0.02337 0.02398 Eigenvalues --- 0.02409 0.02511 0.02539 0.02571 0.02627 Eigenvalues --- 0.02930 0.03273 0.04205 0.04651 0.05483 Eigenvalues --- 0.05784 0.06014 0.06188 0.06621 0.07287 Eigenvalues --- 0.07701 0.09112 0.09222 0.11197 0.12916 Eigenvalues --- 0.13280 0.14705 0.15796 0.15929 0.15989 Eigenvalues --- 0.16000 0.16001 0.16005 0.16029 0.16122 Eigenvalues --- 0.16458 0.17787 0.17800 0.20371 0.21163 Eigenvalues --- 0.21979 0.22147 0.22657 0.22929 0.23500 Eigenvalues --- 0.23574 0.23989 0.24296 0.24623 0.24730 Eigenvalues --- 0.24977 0.25123 0.25831 0.26266 0.28455 Eigenvalues --- 0.29313 0.29785 0.31015 0.31764 0.32999 Eigenvalues --- 0.33233 0.33515 0.34358 0.34399 0.34836 Eigenvalues --- 0.34985 0.35127 0.35204 0.35309 0.35389 Eigenvalues --- 0.35419 0.35446 0.35612 0.35677 0.35895 Eigenvalues --- 0.36007 0.36160 0.37372 0.40285 0.42008 Eigenvalues --- 0.42465 0.43330 0.45731 0.46205 0.46341 Eigenvalues --- 0.47125 0.47839 0.48314 0.49178 0.49352 Eigenvalues --- 0.50644 0.51792 0.52173 0.53684 0.54439 Eigenvalues --- 0.55137 0.56756 0.58436 0.59859 0.63661 Eigenvalues --- 0.64377 0.66647 1.29652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.35958390D-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= 1.67566769D-03 Quartic linear search produced a step of -0.12813. Iteration 1 RMS(Cart)= 0.00008450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 -0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 0.00000 0.00000 2.55233 R5 1.84805 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55913 0.00000 -0.00000 0.00000 0.00000 2.55913 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49439 R9 2.55240 -0.00000 -0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 0.00000 0.00000 2.53752 R12 2.74751 -0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 0.00000 -0.00000 2.60270 R15 2.18757 0.00000 -0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93487 0.00000 -0.00000 0.00000 -0.00000 2.93487 R22 2.78357 0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80728 0.00000 0.00000 -0.00000 -0.00000 2.80728 R24 2.78883 0.00000 0.00000 -0.00000 -0.00000 2.78883 R25 2.97407 0.00000 -0.00000 0.00000 0.00000 2.97407 R26 2.54350 -0.00000 -0.00000 0.00000 0.00000 2.54350 R27 2.04632 0.00000 0.00000 -0.00000 -0.00000 2.04632 R28 2.75343 0.00000 0.00000 0.00000 0.00000 2.75343 R29 2.53474 -0.00000 -0.00000 0.00000 0.00000 2.53474 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 -0.00000 0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58507 -0.00000 -0.00000 0.00000 0.00000 2.58507 R35 2.04090 0.00000 0.00000 -0.00000 -0.00000 2.04089 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 0.00000 0.00000 2.64691 R38 2.64597 -0.00000 -0.00000 0.00000 0.00000 2.64597 R39 2.61851 0.00000 0.00000 0.00000 0.00000 2.61851 R40 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64499 -0.00000 -0.00000 0.00000 0.00000 2.64499 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 -0.00000 -0.00000 2.71831 R45 2.62073 0.00000 0.00000 -0.00000 -0.00000 2.62073 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 -0.00000 0.00000 0.00000 1.55200 A2 1.87154 0.00000 0.00000 0.00000 0.00000 1.87154 A3 1.79406 -0.00000 -0.00000 -0.00000 -0.00000 1.79406 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09539 -0.00000 0.00000 -0.00001 -0.00001 2.09538 A7 2.27737 0.00000 -0.00000 0.00001 0.00001 2.27738 A8 1.95016 0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00082 0.00000 -0.00000 0.00000 0.00000 2.00082 A10 2.15785 -0.00000 -0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 -0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 -0.00000 0.00000 0.00000 2.21553 A14 2.14167 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 -0.00000 -0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 -0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 -0.00000 -0.00000 -0.00000 1.90237 A18 1.95917 -0.00000 -0.00000 -0.00000 -0.00000 1.95917 A19 1.87443 0.00000 0.00000 -0.00000 -0.00000 1.87442 A20 1.91351 -0.00000 0.00000 -0.00000 -0.00000 1.91351 A21 1.97768 -0.00000 -0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 -0.00000 -0.00000 -0.00000 2.01263 A23 1.99970 0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10517 -0.00000 -0.00000 -0.00000 -0.00000 2.10516 A26 2.03737 0.00000 0.00000 0.00000 0.00000 2.03738 A27 2.14522 0.00000 -0.00000 0.00000 0.00000 2.14522 A28 1.94334 -0.00000 -0.00000 -0.00000 -0.00000 1.94334 A29 2.07770 0.00000 -0.00000 0.00000 0.00000 2.07770 A30 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A31 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10141 A32 2.08413 -0.00000 -0.00000 0.00000 0.00000 2.08413 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11237 -0.00000 -0.00000 0.00000 0.00000 2.11237 A35 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 -0.00000 0.00000 -0.00000 -0.00000 2.07867 A37 2.00400 0.00000 -0.00000 0.00000 0.00000 2.00400 A38 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 -0.00000 -0.00000 0.00000 0.00000 2.18573 A40 2.17566 -0.00000 0.00000 -0.00000 -0.00000 2.17565 A41 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 A42 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A43 2.06842 0.00000 -0.00000 0.00001 0.00000 2.06843 A44 2.18236 0.00000 -0.00000 0.00000 0.00000 2.18236 A45 2.03573 0.00000 -0.00000 -0.00000 -0.00000 2.03573 A46 2.13695 -0.00000 -0.00000 0.00001 0.00001 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00001 -0.00001 1.94431 A49 1.99359 0.00000 -0.00000 -0.00000 -0.00000 1.99359 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A52 1.93317 0.00000 0.00000 -0.00000 -0.00000 1.93317 A53 2.10218 -0.00000 -0.00000 0.00001 0.00000 2.10218 A54 2.24782 -0.00000 0.00000 -0.00000 -0.00000 2.24782 A55 1.99575 -0.00000 -0.00000 0.00000 0.00000 1.99575 A56 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A57 2.20975 0.00000 0.00000 -0.00000 -0.00000 2.20974 A58 2.11805 0.00000 0.00000 -0.00000 -0.00000 2.11805 A59 2.08656 -0.00000 -0.00000 0.00000 0.00000 2.08656 A60 2.07858 -0.00000 -0.00000 0.00000 0.00000 2.07858 A61 2.10707 0.00000 0.00000 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-0.01257 0.00000 0.00000 0.00001 0.00001 -0.01256 D4 3.12434 0.00000 0.00000 -0.00001 -0.00001 3.12433 D5 -0.87223 -0.00000 -0.00000 0.00005 0.00004 -0.87218 D6 1.68095 0.00000 -0.00000 0.00005 0.00005 1.68100 D7 2.90132 0.00000 -0.00000 0.00005 0.00005 2.90137 D8 -0.00775 -0.00000 -0.00000 -0.00003 -0.00003 -0.00778 D9 3.13391 -0.00000 -0.00000 -0.00001 -0.00001 3.13390 D10 0.00720 0.00000 0.00000 0.00004 0.00004 0.00724 D11 -3.12391 0.00000 0.00000 -0.00000 -0.00000 -3.12391 D12 -0.00018 0.00000 0.00000 0.00001 0.00002 -0.00016 D13 3.13384 0.00000 0.00000 -0.00000 -0.00000 3.13384 D14 0.00502 0.00000 -0.00000 0.00001 0.00001 0.00503 D15 -3.13664 -0.00000 -0.00000 -0.00001 -0.00001 -3.13665 D16 -0.00469 -0.00000 -0.00000 -0.00003 -0.00004 -0.00473 D17 3.12694 -0.00000 -0.00000 0.00001 0.00000 3.12695 D18 -3.13766 -0.00000 -0.00000 -0.00001 -0.00002 -3.13768 D19 -0.00603 -0.00000 -0.00000 0.00003 0.00002 -0.00600 D20 -0.86287 0.00000 0.00001 -0.00004 -0.00004 -0.86291 D21 -3.01217 0.00000 0.00001 -0.00005 -0.00004 -3.01221 D22 1.19224 0.00000 0.00001 -0.00005 -0.00004 1.19220 D23 2.26933 -0.00000 0.00001 -0.00007 -0.00006 2.26927 D24 0.12003 0.00000 0.00001 -0.00007 -0.00006 0.11996 D25 -1.95875 -0.00000 0.00001 -0.00007 -0.00006 -1.95881 D26 -0.00650 0.00000 0.00000 0.00001 0.00001 -0.00648 D27 -3.13676 0.00000 -0.00000 0.00001 0.00001 -3.13675 D28 -0.00362 -0.00000 0.00000 -0.00001 -0.00001 -0.00362 D29 -3.13754 -0.00000 -0.00000 -0.00000 -0.00000 -3.13754 D30 1.18936 -0.00000 -0.00000 -0.00001 -0.00001 1.18935 D31 -1.32369 -0.00000 -0.00000 -0.00001 -0.00001 -1.32371 D32 -2.62640 -0.00000 -0.00000 -0.00001 -0.00001 -2.62641 D33 -2.98731 -0.00000 -0.00000 -0.00001 -0.00001 -2.98731 D34 0.78282 0.00000 -0.00000 -0.00001 -0.00001 0.78281 D35 -0.51988 -0.00000 -0.00000 -0.00001 -0.00001 -0.51989 D36 -0.88285 0.00000 -0.00000 -0.00001 -0.00001 -0.88286 D37 2.88728 0.00000 -0.00000 -0.00001 -0.00001 2.88727 D38 1.58457 0.00000 -0.00000 -0.00001 -0.00001 1.58456 D39 -0.04598 0.00000 0.00000 0.00000 0.00000 -0.04598 D40 -2.56339 0.00000 0.00000 -0.00000 -0.00000 -2.56339 D41 2.45546 0.00000 0.00000 0.00000 0.00001 2.45546 D42 -0.06196 0.00000 0.00000 0.00000 0.00000 -0.06195 D43 0.07342 0.00000 -0.00000 0.00001 0.00001 0.07344 D44 2.66086 -0.00000 0.00000 0.00000 0.00000 2.66087 D45 -2.38612 0.00000 -0.00000 0.00001 0.00001 -2.38611 D46 0.20132 0.00000 0.00000 0.00000 0.00000 0.20132 D47 -2.89075 -0.00000 -0.00000 -0.00000 -0.00001 -2.89075 D48 0.26539 -0.00000 -0.00000 -0.00001 -0.00001 0.26538 D49 -0.30395 0.00000 -0.00000 0.00000 -0.00000 -0.30395 D50 2.85219 0.00000 -0.00000 -0.00000 -0.00000 2.85219 D51 2.26913 -0.00000 -0.00000 -0.00000 -0.00001 2.26913 D52 -0.85791 -0.00000 -0.00000 -0.00001 -0.00001 -0.85792 D53 0.10411 0.00000 0.00001 0.00001 0.00002 0.10413 D54 3.08557 0.00000 0.00000 0.00001 0.00001 3.08558 D55 -2.44260 0.00000 0.00000 0.00001 0.00001 -2.44259 D56 0.53885 -0.00000 0.00000 0.00000 0.00001 0.53885 D57 1.27776 0.00000 0.00001 0.00001 0.00002 1.27778 D58 -2.02397 0.00000 0.00000 0.00001 0.00001 -2.02396 D59 -0.19091 -0.00000 0.00000 0.00000 0.00000 -0.19091 D60 -2.54823 -0.00000 0.00000 -0.00000 0.00000 -2.54823 D61 2.32856 -0.00000 -0.00000 -0.00000 -0.00000 2.32856 D62 -0.02875 -0.00000 -0.00000 -0.00001 -0.00001 -0.02876 D63 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D64 -0.20461 0.00000 0.00000 -0.00000 0.00000 -0.20461 D65 -0.01795 0.00000 0.00000 0.00000 0.00000 -0.01795 D66 2.92232 0.00000 0.00000 0.00000 0.00000 2.92233 D67 -2.82168 -0.00000 0.00000 -0.00000 -0.00000 -2.82168 D68 0.53947 0.00000 0.00000 -0.00001 -0.00001 0.53946 D69 0.51686 0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 0.00000 0.00000 -0.00001 -0.00001 -2.40519 D71 -0.28359 -0.00000 -0.00000 0.00001 0.00000 -0.28358 D72 2.62169 -0.00000 -0.00000 0.00001 0.00001 2.62170 D73 2.71974 0.00000 -0.00000 -0.00001 -0.00001 2.71973 D74 -0.25447 -0.00000 -0.00000 -0.00001 -0.00001 -0.25447 D75 -0.14562 -0.00000 0.00000 -0.00007 -0.00007 -0.14569 D76 2.98326 -0.00000 0.00000 -0.00007 -0.00006 2.98320 D77 1.17063 -0.00000 0.00000 -0.00007 -0.00006 1.17057 D78 -1.98367 -0.00000 0.00000 -0.00006 -0.00006 -1.98373 D79 -2.75760 -0.00000 0.00000 -0.00006 -0.00006 -2.75766 D80 0.37128 -0.00000 0.00000 -0.00006 -0.00006 0.37122 D81 0.01199 -0.00000 -0.00000 -0.00000 -0.00000 0.01199 D82 -3.13795 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12441 0.00000 -0.00000 0.00001 0.00001 -3.12440 D84 0.00882 0.00000 -0.00000 0.00001 0.00001 0.00883 D85 -3.00652 0.00000 -0.00002 0.00013 0.00011 -3.00641 D86 0.13576 0.00000 -0.00002 0.00013 0.00011 0.13587 D87 0.14378 0.00000 -0.00002 0.00013 0.00011 0.14389 D88 -2.99713 0.00000 -0.00002 0.00013 0.00011 -2.99702 D89 -3.13340 -0.00000 -0.00000 0.00000 0.00000 -3.13339 D90 0.01857 0.00000 -0.00000 0.00001 0.00001 0.01858 D91 0.00752 0.00000 -0.00000 0.00001 0.00001 0.00752 D92 -3.12371 0.00000 -0.00000 0.00002 0.00001 -3.12369 D93 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00604 -0.00000 0.00000 -0.00001 -0.00000 -0.00605 D96 3.13673 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D97 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12751 -0.00000 0.00000 -0.00001 -0.00001 3.12750 D100 -0.00908 -0.00000 0.00000 -0.00001 -0.00001 -0.00909 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14002 D103 3.13525 -0.00000 0.00000 -0.00001 -0.00001 3.13525 D104 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 -0.00000 0.00000 0.00000 0.00283 D106 -3.14000 0.00000 -0.00000 0.00000 0.00000 -3.14000 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 -0.00000 0.00000 0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-2.804426D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578406 5.333651 7.261340 2 9 0 -1.127489 7.968371 3.817356 3 9 0 3.875592 9.622287 3.827673 4 8 0 3.099173 5.642126 4.899193 5 1 0 3.278990 5.389142 3.971811 6 7 0 5.299124 7.394334 0.961987 7 7 0 4.424363 5.993447 2.492941 8 7 0 4.969116 7.070892 3.098474 9 7 0 2.035443 7.549771 8.474680 10 7 0 -0.329146 9.373870 15.482036 11 6 0 4.644287 6.235802 1.212873 12 6 0 5.481439 7.894480 2.169858 13 6 0 4.924540 7.192417 4.546621 14 6 0 3.516956 6.947943 5.055025 15 6 0 2.405365 8.022711 4.909264 16 6 0 1.045707 7.535052 4.562306 17 6 0 0.101558 8.394971 4.137173 18 6 0 0.338417 9.827009 4.264337 19 6 0 1.627507 10.192284 4.201318 20 6 0 2.655279 9.363435 4.345399 21 6 0 3.040059 7.600905 6.286261 22 6 0 2.257466 6.937830 7.349641 23 6 0 0.953254 5.546211 8.843976 24 6 0 1.296807 6.773805 9.340256 25 6 0 0.946981 7.315621 10.666778 26 6 0 0.339163 6.516375 11.643346 27 6 0 0.007277 7.041454 12.881971 28 6 0 0.286472 8.384024 13.162368 29 6 0 0.898786 9.190771 12.197785 30 6 0 1.225378 8.656032 10.960572 31 6 0 -0.054537 8.932884 14.447538 32 1 0 4.320275 5.552513 0.441560 33 1 0 5.958746 8.830851 2.419569 34 1 0 0.815553 6.482140 4.667228 35 1 0 -0.478182 10.461947 4.602099 36 1 0 3.661883 8.394639 6.688472 37 1 0 0.371335 4.765949 9.311896 38 1 0 0.130071 5.471163 11.441943 39 1 0 -0.462145 6.420159 13.636314 40 1 0 1.113320 10.229542 12.422778 41 1 0 1.699767 9.270328 10.204533 42 1 0 5.293361 8.179802 4.814261 43 1 0 5.569282 6.427060 4.988187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111227 0.000000 3 F 5.954791 5.269380 0.000000 4 O 2.826239 4.944336 4.194361 0.000000 5 H 3.703521 5.108163 4.277409 0.977943 0.000000 6 N 7.600790 7.055778 3.899022 4.838555 4.142557 7 N 5.592176 6.039657 3.905270 2.769405 1.965736 8 N 5.643082 6.204100 2.870042 2.963216 2.539198 9 N 2.567540 5.645354 5.410743 4.189837 5.146897 10 N 9.356387 11.776143 12.392164 11.733536 12.703621 11 C 6.840866 6.564946 4.346994 4.040889 3.192586 12 C 6.907583 6.811581 2.883125 4.265860 3.791376 13 C 4.692688 6.144996 2.742525 2.420677 2.507995 14 C 3.351379 4.913651 2.964309 1.379849 1.913071 15 C 3.667037 3.698144 2.426943 2.479648 2.928775 16 C 3.523453 2.337840 3.592281 2.813074 3.152962 17 C 4.616620 1.339711 3.980632 4.140595 4.377034 18 C 5.541648 2.408985 3.569902 5.053520 5.331717 19 C 5.742165 3.561350 2.349126 4.832884 5.084313 20 C 5.089354 4.066247 1.350633 3.788387 4.040246 21 C 2.868388 4.857878 3.290707 2.400888 3.210243 22 C 1.744222 4.999697 4.714753 2.896897 3.853788 23 C 1.714857 5.955104 7.093500 4.491712 5.401084 24 C 2.544648 6.148709 6.719565 4.924659 5.887830 25 C 3.990477 7.186383 7.789149 6.379463 7.346576 26 C 4.704948 8.093546 9.123473 7.339317 8.292508 27 C 6.080833 9.182272 10.178648 8.674254 9.634583 28 C 6.767274 9.460513 10.077282 9.149282 10.118835 29 C 6.301408 8.708136 8.894175 8.408568 9.369333 30 C 4.984693 7.552112 7.670433 7.023892 7.983275 31 C 8.201367 10.727641 11.344722 10.580447 11.550384 32 H 7.353581 6.849124 5.312868 4.622728 3.684242 33 H 7.406789 7.274091 2.636030 4.949107 4.629893 34 H 2.937752 2.589706 4.464215 2.444249 2.783302 35 H 6.131928 2.693575 4.501124 6.009693 6.344049 36 H 3.746826 5.600276 3.120411 3.330840 4.069382 37 H 2.446239 6.533908 8.120378 5.261248 6.112228 38 H 4.426514 8.121074 9.446580 7.186959 8.107114 39 H 6.781197 9.962508 11.192811 9.467079 10.414494 40 H 7.129270 9.175370 9.048466 9.032847 9.976895 41 H 4.916761 7.105244 6.747032 6.577904 7.510284 42 H 5.281066 6.501217 2.250374 3.355812 3.543331 43 H 4.721213 6.970884 3.798007 2.593353 2.712144 6 7 8 9 10 6 N 0.000000 7 N 2.252002 0.000000 8 N 2.185886 1.350671 0.000000 9 N 8.192456 6.626483 6.143236 0.000000 10 N 15.698020 14.238669 13.664842 7.617195 0.000000 11 C 1.354236 1.321241 2.087673 7.827287 15.433455 12 C 1.319976 2.199026 1.342795 7.193364 14.600191 13 C 3.609804 2.430083 1.453921 4.889195 12.326527 14 C 4.486463 2.880750 2.439668 3.775065 11.375420 15 C 4.934542 3.746049 3.279900 3.615619 11.003940 16 C 5.574375 4.251368 4.213240 4.035649 11.158494 17 C 6.172340 5.211282 5.150263 4.823716 11.395160 18 C 6.436773 5.876138 5.513510 5.078651 11.246677 19 C 5.639376 5.326460 4.703797 5.040923 11.478367 20 C 4.723850 4.232975 3.487753 4.552420 11.529596 21 C 5.787395 4.346204 3.763530 2.408536 9.952750 22 C 7.089584 5.401373 5.044123 1.299799 8.874723 23 C 9.188466 7.251500 7.173743 2.306894 7.769129 24 C 9.305859 7.568110 7.248032 1.377290 6.864803 25 C 10.636274 8.980643 8.574188 2.458632 5.389954 26 C 11.809465 10.034552 9.734413 3.739749 4.831920 27 C 13.046616 11.337588 10.969847 4.878120 3.509086 28 C 13.227074 11.690751 11.177363 5.072406 2.596082 29 C 12.199726 10.809096 10.191120 4.224498 3.511076 30 C 10.870097 9.435234 8.851036 2.838958 4.834819 31 C 14.590714 13.100123 12.550114 6.477349 1.157612 32 H 2.149720 2.100815 3.128204 8.587230 16.199871 33 H 2.150169 3.226542 2.130196 7.327881 14.507257 34 H 5.887557 4.241444 4.478806 4.138194 11.253111 35 H 7.485849 6.960674 6.590388 5.458568 10.935225 36 H 6.039355 4.893831 4.043421 2.559228 9.706388 37 H 10.045522 8.026950 8.065914 3.349605 7.732674 38 H 11.842601 9.939736 9.776961 4.093374 5.635988 39 H 13.956354 12.175171 11.873000 5.844350 3.485512 40 H 12.526336 11.291996 10.572932 4.859935 3.488831 41 H 10.094523 8.810790 8.125407 2.462801 5.655020 42 H 3.931540 3.305121 2.068512 4.940611 12.117748 43 H 4.149566 2.779408 2.084643 5.089610 12.393386 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540085 0.000000 14 C 4.066959 3.616534 1.516422 0.000000 15 C 4.676444 4.121046 2.677152 1.553064 0.000000 16 C 5.084931 5.052594 3.893968 2.587381 1.485550 17 C 5.818069 5.750125 4.987478 3.821163 2.458095 18 C 6.383472 5.879812 5.296535 4.360885 2.818456 19 C 5.803922 4.925395 4.470890 3.850270 2.411078 20 C 4.852934 3.857200 3.146960 2.660951 1.475786 21 C 5.493297 4.794923 2.597013 1.473000 1.573810 22 C 6.621909 6.175705 3.877502 2.617571 2.674748 23 C 8.504880 8.400159 6.078517 4.784722 4.870691 24 C 8.806215 8.377450 6.026162 4.829347 4.735225 25 C 10.208448 9.648525 7.300170 6.183181 5.981290 26 C 11.287497 10.866883 8.476215 7.327386 7.203200 27 C 12.582479 12.059994 9.678860 8.578326 8.383182 28 C 12.899451 12.168098 9.857114 8.844623 8.528422 29 C 11.976181 11.101369 8.873580 7.931211 7.533702 30 C 10.609623 9.796462 7.547499 6.560822 6.197725 31 C 14.300684 13.508025 11.218226 10.242795 9.892330 32 H 1.080181 3.133708 4.461608 4.886370 5.452444 33 H 3.149317 1.080263 2.877220 4.056268 4.413410 34 H 5.162601 5.477413 4.171668 2.768562 2.226980 35 H 7.455659 6.929991 6.315244 5.339897 3.789336 36 H 5.967234 4.896817 2.761733 2.186798 2.209695 37 H 9.274306 9.322531 7.023338 5.725118 5.841827 38 H 11.206993 10.976391 8.572930 7.378658 7.373144 39 H 13.433224 12.999208 10.594115 9.473664 9.324815 40 H 12.412883 11.386630 9.261932 8.416064 7.936774 41 H 9.936222 8.986101 6.835850 5.934061 5.485826 42 H 4.143721 2.666392 1.087469 2.175100 2.893825 43 H 3.891682 3.178682 1.093821 2.118450 3.544390 16 17 18 19 20 16 C 0.000000 17 C 1.345963 0.000000 18 C 2.417046 1.457054 0.000000 19 C 2.744027 2.358595 1.341324 0.000000 20 C 2.445558 2.739119 2.364174 1.328181 0.000000 21 C 2.637005 3.726112 4.042596 3.613521 2.649814 22 C 3.097462 4.134144 4.642112 4.571679 3.881660 23 C 4.721942 5.567299 6.298916 6.602642 6.140462 24 C 4.844725 5.579326 6.000460 6.180942 5.787938 25 C 6.109213 6.671993 6.904250 7.109183 6.860879 26 C 7.188744 7.741332 8.087649 8.399757 8.168854 27 C 8.398738 8.849429 9.062703 9.375853 9.234531 28 C 8.675152 9.027096 9.014425 9.239513 9.182017 29 C 7.814315 8.138939 7.978621 8.091819 8.048294 30 C 6.498207 6.920253 6.855469 6.943292 6.804818 31 C 10.044017 10.325568 10.229929 10.459464 10.468127 32 H 5.624394 6.287662 6.981414 6.550897 5.703972 33 H 5.514378 6.119379 5.998633 4.877269 3.860746 34 H 1.082868 2.109424 3.402665 3.826422 3.433660 35 H 3.300081 2.196508 1.088147 2.160387 3.330345 36 H 3.479059 4.380074 4.355863 3.681867 2.727968 37 H 5.539072 6.326164 7.147955 7.559173 7.142785 38 H 7.240679 7.868236 8.398502 8.772568 8.478644 39 H 9.265755 9.718607 10.004072 10.373751 10.232414 40 H 8.309746 8.546378 8.205039 8.237608 8.268726 41 H 5.939167 6.335091 6.119566 6.074028 5.937265 42 H 4.303690 5.240187 5.250445 4.226614 2.929214 43 H 4.676724 5.873066 6.280570 5.507600 4.186513 21 22 23 24 25 21 C 0.000000 22 C 1.477463 0.000000 23 C 3.888242 2.422934 0.000000 24 C 3.612466 2.216376 1.367958 0.000000 25 C 4.863260 3.586572 2.540365 1.474992 0.000000 26 C 6.096672 4.721591 3.025690 2.507504 1.400686 27 C 7.281082 5.973338 4.408631 3.778659 2.421836 28 C 7.448246 6.305878 5.210210 4.268737 2.793873 29 C 6.485279 5.516000 4.953162 3.763723 2.421259 30 C 5.124017 4.129921 3.771606 2.484613 1.400187 31 C 8.829334 7.726949 6.624583 5.707195 4.232342 32 H 6.324191 7.341381 9.051932 9.477326 10.910672 33 H 4.998280 6.448923 8.781618 8.594244 9.768837 34 H 2.970072 3.079303 4.282540 4.706790 6.058594 35 H 4.837353 5.239480 6.648834 6.261239 6.979312 36 H 1.085566 2.128808 4.482902 3.905464 4.935777 37 H 4.930876 3.482098 1.079995 2.211061 2.944130 38 H 6.291653 4.839821 2.726297 2.734088 2.161076 39 H 8.226960 6.869245 5.072833 4.655651 3.406703 40 H 6.948302 6.154767 5.896357 4.634406 3.406192 41 H 4.464999 3.728536 4.034531 2.672448 2.145050 42 H 2.753048 4.145757 6.481584 6.199509 7.340967 43 H 3.075691 4.099448 6.078710 6.108583 7.375744 26 27 28 29 30 26 C 0.000000 27 C 1.385658 0.000000 28 C 2.407969 1.399667 0.000000 29 C 2.788005 2.425379 1.398639 0.000000 30 C 2.414475 2.789696 2.409032 1.386832 0.000000 31 C 3.722634 2.456080 1.438470 2.456974 3.724750 32 H 11.927209 13.250763 13.642140 12.773110 11.395606 33 H 11.046021 12.168968 12.156565 11.015727 9.766477 34 H 6.992449 8.273339 8.721496 8.003305 6.670828 35 H 8.112629 8.971718 8.841983 7.823450 6.825952 36 H 6.254528 7.317560 7.301016 6.214584 4.925010 37 H 2.915594 4.249223 5.284298 5.309012 4.310484 38 H 1.084782 2.134145 3.386604 3.872687 3.402177 39 H 2.150179 1.084157 2.154488 3.405553 3.873816 40 H 3.872265 3.405597 2.153278 1.084293 2.150939 41 H 3.392003 3.873122 3.395839 2.149640 1.083513 42 H 8.599272 9.712181 9.736608 8.651634 7.385961 43 H 8.464825 9.676012 9.927488 9.023853 7.714091 31 32 33 34 35 31 C 0.000000 32 H 15.057666 0.000000 33 H 13.447752 4.164685 0.000000 34 H 10.120161 5.568083 6.084476 0.000000 35 H 9.972471 8.027317 6.989847 4.185314 0.000000 36 H 8.620011 6.894569 4.867175 3.980537 5.076106 37 H 6.627181 9.741441 9.759445 4.971477 7.439641 38 H 4.588158 11.771698 11.254519 6.883947 8.488897 39 H 2.671706 14.061503 13.147419 9.059848 9.897138 40 H 2.672988 13.255518 11.202620 8.618599 7.984354 41 H 4.603753 10.770555 8.884690 6.262394 6.127861 42 H 11.043875 5.193270 2.569270 4.791079 6.209984 43 H 11.286532 4.795484 3.539448 4.764870 7.280192 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604233 2.256687 0.000000 39 H 8.317372 4.704433 2.463042 0.000000 40 H 6.537913 6.330796 4.956913 4.297227 0.000000 41 H 4.120608 4.780269 4.292877 4.957262 2.486890 42 H 2.494102 7.490625 8.827370 10.679457 8.919849 43 H 3.224982 6.962212 8.494099 10.543635 9.465073 41 42 43 41 H 0.000000 42 H 6.569490 0.000000 43 H 7.089964 1.782832 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253078 0.0636595 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4351571623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000178 0.000111 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1310. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2244 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1310. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2514 1445. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001703 -0.000001834 0.000000067 2 9 -0.000001299 -0.000003359 0.000000408 3 9 -0.000003477 0.000001787 -0.000000126 4 8 0.000002447 0.000000696 -0.000002005 5 1 0.000000563 0.000000342 0.000000958 6 7 -0.000002516 0.000004143 -0.000002413 7 7 0.000000719 0.000002937 -0.000000640 8 7 -0.000001622 0.000002098 0.000000190 9 7 0.000000162 -0.000000821 0.000000539 10 7 -0.000000092 -0.000001827 -0.000000089 11 6 0.000001734 -0.000000335 0.000001613 12 6 0.000001392 -0.000000322 0.000001461 13 6 -0.000000556 0.000002097 -0.000000311 14 6 0.000000172 0.000002816 -0.000000440 15 6 0.000000694 -0.000002140 -0.000000713 16 6 -0.000002732 0.000000037 -0.000000406 17 6 0.000000427 -0.000001856 0.000000563 18 6 -0.000001149 -0.000002229 -0.000000092 19 6 -0.000002703 0.000000770 -0.000000484 20 6 -0.000000977 0.000000833 -0.000000078 21 6 -0.000000525 0.000000584 0.000001292 22 6 0.000000450 0.000000317 0.000000727 23 6 0.000002864 0.000000910 -0.000001058 24 6 0.000001005 -0.000000306 0.000000225 25 6 0.000000845 0.000000241 0.000000576 26 6 0.000002355 -0.000000764 -0.000001713 27 6 0.000001141 0.000000554 0.000001629 28 6 0.000000524 -0.000002800 -0.000001132 29 6 -0.000001180 -0.000000576 0.000001558 30 6 -0.000000919 -0.000003334 -0.000001144 31 6 -0.000001085 -0.000000540 0.000002070 32 1 0.000000701 0.000001396 -0.000001070 33 1 -0.000001653 0.000003664 -0.000000307 34 1 0.000000787 -0.000001803 -0.000000066 35 1 -0.000002453 -0.000002065 0.000000589 36 1 -0.000000492 0.000001908 0.000000023 37 1 0.000002196 -0.000001582 0.000000519 38 1 0.000002368 -0.000001902 0.000000228 39 1 0.000001726 -0.000001783 0.000000552 40 1 -0.000001503 -0.000000638 0.000000178 41 1 -0.000000597 -0.000000042 -0.000000732 42 1 -0.000000982 0.000002683 -0.000000049 43 1 0.000001538 0.000002045 -0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004143 RMS 0.000001512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001942 RMS 0.000000543 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.54D-10 DEPred=-2.80D-10 R= 9.06D-01 Trust test= 9.06D-01 RLast= 3.25D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00152 0.00266 0.00775 0.01076 0.01115 Eigenvalues --- 0.01440 0.01467 0.01556 0.01749 0.01790 Eigenvalues --- 0.01852 0.01885 0.01924 0.02048 0.02082 Eigenvalues --- 0.02096 0.02146 0.02151 0.02180 0.02182 Eigenvalues --- 0.02206 0.02210 0.02216 0.02346 0.02404 Eigenvalues --- 0.02439 0.02510 0.02538 0.02570 0.02630 Eigenvalues --- 0.02947 0.03273 0.04565 0.05241 0.05770 Eigenvalues --- 0.05825 0.05969 0.06286 0.07302 0.07414 Eigenvalues --- 0.07774 0.09113 0.09293 0.11246 0.13027 Eigenvalues --- 0.13206 0.14883 0.15792 0.15917 0.15989 Eigenvalues --- 0.16000 0.16001 0.16006 0.16073 0.16157 Eigenvalues --- 0.16507 0.17499 0.17808 0.20387 0.21088 Eigenvalues --- 0.21980 0.22142 0.22865 0.22995 0.23528 Eigenvalues --- 0.23588 0.23944 0.24294 0.24610 0.24714 Eigenvalues --- 0.24985 0.25151 0.25858 0.26428 0.28231 Eigenvalues --- 0.29296 0.29709 0.30918 0.31604 0.32920 Eigenvalues --- 0.33232 0.33457 0.34352 0.34439 0.34845 Eigenvalues --- 0.34988 0.35135 0.35204 0.35304 0.35394 Eigenvalues --- 0.35416 0.35448 0.35596 0.35697 0.35891 Eigenvalues --- 0.35962 0.36205 0.37628 0.40788 0.42100 Eigenvalues --- 0.42469 0.43662 0.45744 0.46161 0.46601 Eigenvalues --- 0.47122 0.47799 0.48305 0.49101 0.49910 Eigenvalues --- 0.50757 0.51875 0.52231 0.53627 0.54034 Eigenvalues --- 0.55166 0.56849 0.57164 0.58705 0.61994 Eigenvalues --- 0.64376 0.69339 1.29851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.79123126D-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= 1.51635608D-03 Quartic linear search produced a step of -0.14080. Iteration 1 RMS(Cart)= 0.00003025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 -0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55233 -0.00000 -0.00000 -0.00000 -0.00000 2.55233 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55913 0.00000 -0.00000 0.00000 0.00000 2.55914 R8 2.49439 0.00000 0.00000 0.00000 0.00000 2.49439 R9 2.55240 -0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53752 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 -0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 -0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93487 0.00000 0.00000 -0.00001 -0.00001 2.93486 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80728 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78883 0.00000 0.00000 0.00000 0.00000 2.78883 R25 2.97407 0.00000 -0.00000 0.00000 0.00000 2.97407 R26 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R27 2.04632 0.00000 0.00000 0.00000 0.00000 2.04632 R28 2.75343 0.00000 -0.00000 0.00000 0.00000 2.75344 R29 2.53474 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 -0.00000 -0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 -0.00000 -0.00000 -0.00000 -0.00000 2.58507 R35 2.04089 0.00000 0.00000 0.00000 0.00000 2.04089 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 -0.00000 -0.00000 2.64691 R38 2.64597 -0.00000 -0.00000 -0.00000 -0.00000 2.64597 R39 2.61851 0.00000 -0.00000 0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64499 -0.00000 -0.00000 -0.00000 -0.00000 2.64499 R42 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R44 2.71831 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62073 0.00000 0.00000 0.00000 0.00000 2.62073 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A1 1.55200 -0.00000 -0.00000 -0.00000 -0.00000 1.55200 A2 1.87154 0.00000 -0.00000 0.00001 0.00001 1.87155 A3 1.79406 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 -0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 0.00000 0.00000 -0.00000 0.00000 2.09538 A7 2.27738 -0.00000 -0.00000 0.00000 0.00000 2.27738 A8 1.95016 0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00082 -0.00000 -0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 -0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 -0.00000 0.00000 2.12451 A12 1.92594 0.00000 -0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 -0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 -0.00000 -0.00000 0.00000 0.00000 1.92722 A16 1.88665 0.00000 -0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95917 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87442 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91351 0.00000 0.00000 0.00000 0.00000 1.91351 A21 1.97768 -0.00000 -0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 0.00000 -0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 0.00000 -0.00000 0.00000 0.00000 2.11921 A25 2.10516 -0.00000 0.00000 -0.00001 -0.00000 2.10516 A26 2.03738 -0.00000 -0.00000 0.00001 0.00001 2.03738 A27 2.14522 0.00000 -0.00000 0.00001 0.00001 2.14523 A28 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94333 A29 2.07770 0.00000 -0.00000 -0.00000 -0.00000 2.07770 A30 2.10539 -0.00000 0.00000 -0.00001 -0.00000 2.10538 A31 2.10141 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 -0.00000 -0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 -0.00000 -0.00000 0.00000 -0.00000 2.11237 A35 2.07479 0.00000 0.00000 -0.00000 0.00000 2.07479 A36 2.07867 0.00000 0.00000 -0.00000 -0.00000 2.07867 A37 2.00400 0.00000 -0.00000 -0.00000 -0.00000 2.00400 A38 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 -0.00000 -0.00000 0.00000 0.00000 2.18573 A40 2.17565 -0.00000 0.00000 -0.00000 -0.00000 2.17565 A41 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 A42 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A43 2.06843 0.00000 -0.00000 -0.00000 -0.00000 2.06842 A44 2.18236 -0.00000 -0.00000 0.00000 0.00000 2.18236 A45 2.03573 0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 -0.00000 0.00000 0.00000 2.13696 A47 1.93822 0.00000 -0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99359 0.00000 0.00000 0.00000 0.00000 1.99359 A50 2.19265 0.00000 -0.00000 0.00000 0.00000 2.19265 A51 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93317 A53 2.10218 -0.00000 -0.00000 0.00000 -0.00000 2.10218 A54 2.24782 -0.00000 0.00000 -0.00000 -0.00000 2.24782 A55 1.99575 -0.00000 -0.00000 -0.00000 -0.00000 1.99575 A56 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A57 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 -0.00000 -0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 -0.00000 -0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 -0.00000 0.00000 -0.00000 -0.00000 2.09901 A63 2.07706 0.00000 -0.00000 0.00000 0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 -0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 -0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 -0.00000 0.00000 0.00000 2.10356 A73 2.10538 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 0.00000 -0.00000 0.00000 0.00000 2.10248 A76 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D3 -0.01256 -0.00000 -0.00000 -0.00000 -0.00000 -0.01256 D4 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D5 -0.87218 -0.00000 -0.00001 0.00001 0.00000 -0.87218 D6 1.68100 -0.00000 -0.00001 0.00001 0.00001 1.68101 D7 2.90137 -0.00000 -0.00001 0.00002 0.00001 2.90138 D8 -0.00778 0.00000 0.00000 0.00001 0.00001 -0.00777 D9 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D10 0.00724 -0.00000 -0.00001 -0.00001 -0.00002 0.00722 D11 -3.12391 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D12 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D13 3.13384 0.00000 0.00000 0.00000 0.00000 3.13384 D14 0.00503 -0.00000 -0.00000 -0.00000 -0.00001 0.00502 D15 -3.13665 0.00000 0.00000 0.00000 0.00001 -3.13665 D16 -0.00473 0.00000 0.00001 0.00001 0.00001 -0.00471 D17 3.12695 -0.00000 -0.00000 -0.00000 -0.00000 3.12695 D18 -3.13768 0.00000 0.00000 0.00000 0.00000 -3.13767 D19 -0.00600 -0.00000 -0.00000 -0.00001 -0.00001 -0.00601 D20 -0.86291 -0.00000 0.00001 -0.00002 -0.00001 -0.86292 D21 -3.01221 -0.00000 0.00001 -0.00001 -0.00001 -3.01222 D22 1.19220 0.00000 0.00001 -0.00001 -0.00001 1.19219 D23 2.26927 0.00000 0.00001 -0.00001 0.00000 2.26927 D24 0.11996 0.00000 0.00001 -0.00001 0.00000 0.11997 D25 -1.95881 0.00000 0.00001 -0.00001 0.00000 -1.95881 D26 -0.00648 -0.00000 -0.00000 -0.00000 -0.00000 -0.00649 D27 -3.13675 -0.00000 -0.00000 -0.00000 -0.00000 -3.13675 D28 -0.00362 0.00000 0.00000 -0.00000 0.00000 -0.00362 D29 -3.13754 0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.18935 -0.00000 0.00000 -0.00001 -0.00001 1.18934 D31 -1.32371 -0.00000 0.00000 -0.00002 -0.00001 -1.32372 D32 -2.62641 -0.00000 0.00000 -0.00002 -0.00001 -2.62643 D33 -2.98731 0.00000 0.00000 -0.00001 -0.00001 -2.98732 D34 0.78281 0.00000 0.00000 -0.00001 -0.00001 0.78280 D35 -0.51989 -0.00000 0.00000 -0.00001 -0.00001 -0.51991 D36 -0.88286 0.00000 0.00000 -0.00001 -0.00001 -0.88287 D37 2.88727 0.00000 0.00000 -0.00001 -0.00001 2.88726 D38 1.58456 0.00000 0.00000 -0.00001 -0.00001 1.58455 D39 -0.04598 0.00000 -0.00000 0.00000 0.00000 -0.04597 D40 -2.56339 -0.00000 0.00000 -0.00001 -0.00001 -2.56340 D41 2.45546 -0.00000 -0.00000 0.00001 0.00001 2.45547 D42 -0.06195 -0.00000 -0.00000 -0.00000 -0.00000 -0.06196 D43 0.07344 0.00000 -0.00000 0.00000 0.00000 0.07344 D44 2.66087 0.00000 -0.00000 0.00000 0.00000 2.66087 D45 -2.38611 0.00000 -0.00000 0.00001 0.00001 -2.38610 D46 0.20132 0.00000 -0.00000 0.00001 0.00001 0.20133 D47 -2.89075 -0.00000 0.00000 -0.00003 -0.00003 -2.89078 D48 0.26538 -0.00000 0.00000 -0.00003 -0.00003 0.26536 D49 -0.30395 0.00000 0.00000 -0.00001 -0.00001 -0.30396 D50 2.85219 0.00000 0.00000 -0.00001 -0.00001 2.85217 D51 2.26913 -0.00000 0.00000 -0.00003 -0.00003 2.26909 D52 -0.85792 -0.00000 0.00000 -0.00003 -0.00003 -0.85795 D53 0.10413 0.00000 -0.00000 0.00004 0.00004 0.10417 D54 3.08558 0.00000 -0.00000 0.00003 0.00003 3.08561 D55 -2.44259 -0.00000 -0.00000 0.00002 0.00002 -2.44257 D56 0.53885 -0.00000 -0.00000 0.00002 0.00002 0.53887 D57 1.27778 0.00000 -0.00000 0.00004 0.00004 1.27782 D58 -2.02396 0.00000 -0.00000 0.00003 0.00003 -2.02393 D59 -0.19091 -0.00000 -0.00000 0.00001 0.00001 -0.19090 D60 -2.54823 0.00000 -0.00000 0.00001 0.00001 -2.54822 D61 2.32856 -0.00000 0.00000 -0.00001 -0.00001 2.32855 D62 -0.02876 -0.00000 0.00000 -0.00001 -0.00001 -0.02877 D63 3.13830 0.00000 -0.00000 0.00001 0.00001 3.13830 D64 -0.20461 0.00000 -0.00000 0.00001 0.00001 -0.20461 D65 -0.01795 0.00000 -0.00000 0.00001 0.00001 -0.01794 D66 2.92233 0.00000 -0.00000 0.00001 0.00001 2.92233 D67 -2.82168 0.00000 0.00000 0.00000 0.00000 -2.82168 D68 0.53946 0.00000 0.00000 0.00000 0.00000 0.53946 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51686 D70 -2.40519 0.00000 0.00000 0.00001 0.00001 -2.40518 D71 -0.28358 -0.00000 -0.00000 -0.00000 -0.00000 -0.28359 D72 2.62170 -0.00000 -0.00000 -0.00000 -0.00001 2.62170 D73 2.71973 0.00000 0.00000 -0.00001 -0.00001 2.71971 D74 -0.25447 0.00000 0.00000 -0.00001 -0.00001 -0.25448 D75 -0.14569 0.00000 0.00001 -0.00003 -0.00002 -0.14571 D76 2.98320 0.00000 0.00001 -0.00003 -0.00002 2.98317 D77 1.17057 -0.00000 0.00001 -0.00003 -0.00003 1.17054 D78 -1.98373 -0.00000 0.00001 -0.00003 -0.00002 -1.98376 D79 -2.75766 -0.00000 0.00001 -0.00003 -0.00002 -2.75768 D80 0.37122 -0.00000 0.00001 -0.00003 -0.00002 0.37120 D81 0.01199 0.00000 0.00000 0.00000 0.00000 0.01199 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13795 D83 -3.12440 0.00000 -0.00000 0.00000 0.00000 -3.12440 D84 0.00883 0.00000 -0.00000 0.00000 0.00000 0.00884 D85 -3.00641 0.00000 -0.00002 0.00004 0.00002 -3.00638 D86 0.13587 0.00000 -0.00002 0.00004 0.00002 0.13589 D87 0.14389 0.00000 -0.00002 0.00004 0.00002 0.14392 D88 -2.99702 0.00000 -0.00002 0.00004 0.00002 -2.99700 D89 -3.13339 -0.00000 -0.00000 -0.00000 -0.00000 -3.13339 D90 0.01858 0.00000 -0.00000 0.00000 0.00000 0.01858 D91 0.00752 0.00000 -0.00000 0.00000 0.00000 0.00752 D92 -3.12369 0.00000 -0.00000 0.00001 0.00000 -3.12369 D93 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 -0.00000 -0.00000 -0.00605 D96 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D97 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12750 -0.00000 0.00000 -0.00001 -0.00000 3.12750 D100 -0.00909 -0.00000 0.00000 -0.00000 -0.00000 -0.00909 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D103 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 -0.00000 0.00000 0.00000 0.00283 D106 -3.14000 0.00000 -0.00000 0.00000 0.00000 -3.14000 D107 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.429060D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578359 5.333668 7.261318 2 9 0 -1.127510 7.968382 3.817361 3 9 0 3.875562 9.622295 3.827639 4 8 0 3.099165 5.642130 4.899186 5 1 0 3.278994 5.389136 3.971811 6 7 0 5.299171 7.394312 0.961998 7 7 0 4.424409 5.993426 2.492956 8 7 0 4.969132 7.070887 3.098485 9 7 0 2.035432 7.549774 8.474672 10 7 0 -0.329091 9.373853 15.482058 11 6 0 4.644354 6.235768 1.212889 12 6 0 5.481464 7.894468 2.169869 13 6 0 4.924531 7.192428 4.546630 14 6 0 3.516942 6.947950 5.055017 15 6 0 2.405351 8.022711 4.909245 16 6 0 1.045692 7.535053 4.562283 17 6 0 0.101539 8.394978 4.137172 18 6 0 0.338398 9.827015 4.264360 19 6 0 1.627486 10.192292 4.201332 20 6 0 2.655259 9.363441 4.345388 21 6 0 3.040036 7.600913 6.286250 22 6 0 2.257440 6.937839 7.349628 23 6 0 0.953214 5.546229 8.843955 24 6 0 1.296787 6.773814 9.340245 25 6 0 0.946975 7.315623 10.666773 26 6 0 0.339174 6.516373 11.643346 27 6 0 0.007302 7.041448 12.881978 28 6 0 0.286496 8.384017 13.162376 29 6 0 0.898794 9.190769 12.197786 30 6 0 1.225371 8.656034 10.960567 31 6 0 -0.054497 8.932872 14.447553 32 1 0 4.320365 5.552467 0.441577 33 1 0 5.958751 8.830850 2.419579 34 1 0 0.815544 6.482138 4.667184 35 1 0 -0.478198 10.461945 4.602147 36 1 0 3.661853 8.394651 6.688464 37 1 0 0.371282 4.765973 9.311872 38 1 0 0.130086 5.471160 11.441944 39 1 0 -0.462107 6.420149 13.636325 40 1 0 1.113329 10.229539 12.422780 41 1 0 1.699749 9.270333 10.204523 42 1 0 5.293338 8.179819 4.814266 43 1 0 5.569275 6.427081 4.988212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111192 0.000000 3 F 5.954797 5.269371 0.000000 4 O 2.826245 4.944348 4.194368 0.000000 5 H 3.703523 5.108194 4.277420 0.977941 0.000000 6 N 7.600797 7.055841 3.899035 4.838556 4.142562 7 N 5.592187 6.039728 3.905292 2.769409 1.965746 8 N 5.643088 6.204138 2.870060 2.963216 2.539203 9 N 2.567542 5.645351 5.410762 4.189837 5.146898 10 N 9.356390 11.776161 12.392187 11.733535 12.703622 11 C 6.840877 6.565032 4.347014 4.040892 3.192593 12 C 6.907588 6.811625 2.883142 4.265858 3.791380 13 C 4.692695 6.145010 2.742542 2.420678 2.508002 14 C 3.351383 4.913656 2.964319 1.379850 1.913075 15 C 3.667031 3.698144 2.426945 2.479646 2.928780 16 C 3.523439 2.337839 3.592275 2.813079 3.152976 17 C 4.616590 1.339711 3.980624 4.140604 4.377060 18 C 5.541609 2.408986 3.569898 5.053524 5.331741 19 C 5.742139 3.561350 2.349125 4.832889 5.084335 20 C 5.089345 4.066245 1.350633 3.788390 4.040261 21 C 2.868389 4.857868 3.290723 2.400889 3.210247 22 C 1.744223 4.999682 4.714767 2.896899 3.853790 23 C 1.714856 5.955072 7.093508 4.491715 5.401085 24 C 2.544650 6.148696 6.719580 4.924660 5.887831 25 C 3.990478 7.186378 7.789166 6.379463 7.346576 26 C 4.704949 8.093549 9.123490 7.339315 8.292506 27 C 6.080835 9.182281 10.178667 8.674253 9.634582 28 C 6.767276 9.460522 10.077303 9.149281 10.118835 29 C 6.301409 8.708138 8.894196 8.408569 9.369334 30 C 4.984693 7.552107 7.670452 7.023892 7.983276 31 C 8.201370 10.727655 11.344745 10.580447 11.550385 32 H 7.353593 6.849227 5.312887 4.622732 3.684248 33 H 7.406790 7.274115 2.636037 4.949103 4.629894 34 H 2.937754 2.589707 4.464206 2.444251 2.783304 35 H 6.131871 2.693577 4.501122 6.009690 6.344069 36 H 3.746829 5.600263 3.120433 3.330841 4.069387 37 H 2.446239 6.533870 8.120385 5.261253 6.112231 38 H 4.426515 8.121080 9.446595 7.186956 8.107110 39 H 6.781199 9.962522 11.192830 9.467078 10.414492 40 H 7.129271 9.175372 9.048488 9.032848 9.976898 41 H 4.916760 7.105231 6.747050 6.577904 7.510286 42 H 5.281071 6.501216 2.250390 3.355812 3.543336 43 H 4.721226 6.970899 3.798024 2.593360 2.712156 6 7 8 9 10 6 N 0.000000 7 N 2.252004 0.000000 8 N 2.185888 1.350671 0.000000 9 N 8.192462 6.626490 6.143234 0.000000 10 N 15.698027 14.238673 13.664834 7.617196 0.000000 11 C 1.354236 1.321240 2.087673 7.827298 15.433467 12 C 1.319977 2.199025 1.342795 7.193365 14.600188 13 C 3.609805 2.430083 1.453920 4.889183 12.326506 14 C 4.486467 2.880759 2.439670 3.775064 11.375418 15 C 4.934555 3.746071 3.279908 3.615631 11.003960 16 C 5.574400 4.251407 4.213257 4.035665 11.158526 17 C 6.172394 5.211344 5.150296 4.823714 11.395177 18 C 6.436841 5.876204 5.513548 5.078630 11.246672 19 C 5.639437 5.326519 4.703832 5.040909 11.478363 20 C 4.723883 4.233013 3.487776 4.552424 11.529608 21 C 5.787403 4.346215 3.763533 2.408535 9.952749 22 C 7.089592 5.401383 5.044124 1.299799 8.874724 23 C 9.188471 7.251509 7.173744 2.306893 7.769132 24 C 9.305865 7.568117 7.248030 1.377289 6.864805 25 C 10.636280 8.980648 8.574183 2.458631 5.389956 26 C 11.809469 10.034554 9.734406 3.739746 4.831922 27 C 13.046621 11.337591 10.969838 4.878119 3.509086 28 C 13.227080 11.690756 11.177356 5.072406 2.596083 29 C 12.199734 10.809102 10.191115 4.224498 3.511077 30 C 10.870104 9.435241 8.851032 2.838958 4.834821 31 C 14.590720 13.100127 12.550107 6.477350 1.157612 32 H 2.149719 2.100815 3.128204 8.587245 16.199892 33 H 2.150170 3.226541 2.130195 7.327875 14.507245 34 H 5.887562 4.241464 4.478810 4.138229 11.253163 35 H 7.485924 6.960740 6.590423 5.458528 10.935202 36 H 6.039363 4.893840 4.043424 2.559220 9.706377 37 H 10.045529 8.026961 8.065917 3.349603 7.732675 38 H 11.842602 9.939737 9.776952 4.093370 5.635989 39 H 13.956357 12.175172 11.872990 5.844349 3.485512 40 H 12.526345 11.292003 10.572927 4.859936 3.488832 41 H 10.094531 8.810798 8.125405 2.462801 5.655023 42 H 3.931542 3.305122 2.068512 4.940596 12.117722 43 H 4.149565 2.779402 2.084640 5.089587 12.393345 11 12 13 14 15 11 C 0.000000 12 C 2.089940 0.000000 13 C 3.479587 2.540084 0.000000 14 C 4.066966 3.616535 1.516422 0.000000 15 C 4.676467 4.121055 2.677149 1.553060 0.000000 16 C 5.084973 5.052613 3.893973 2.587384 1.485552 17 C 5.818143 5.750164 4.987488 3.821166 2.458094 18 C 6.383557 5.879861 5.296541 4.360883 2.818455 19 C 5.803996 4.925442 4.470897 3.850270 2.411078 20 C 4.852977 3.857227 3.146966 2.660953 1.475786 21 C 5.493309 4.794928 2.597010 1.473001 1.573811 22 C 6.621920 6.175708 3.877498 2.617572 2.674751 23 C 8.504890 8.400161 6.078515 4.784723 4.870689 24 C 8.806226 8.377451 6.026153 4.829347 4.735232 25 C 10.208458 9.648524 7.300156 6.183180 5.981301 26 C 11.287504 10.866879 8.476198 7.327383 7.203212 27 C 12.582488 12.059990 9.678841 8.578323 8.383197 28 C 12.899462 12.168095 9.857095 8.844621 8.528438 29 C 11.976194 11.101368 8.873563 7.931209 7.533718 30 C 10.609635 9.796463 7.547484 6.560820 6.197738 31 C 14.300696 13.508022 11.218206 10.242793 9.892349 32 H 1.080181 3.133706 4.461608 4.886378 5.452471 33 H 3.149316 1.080263 2.877218 4.056264 4.413408 34 H 5.162620 5.477415 4.171669 2.768564 2.226981 35 H 7.455748 6.930042 6.315244 5.339887 3.789330 36 H 5.967245 4.896822 2.761730 2.186800 2.209696 37 H 9.274317 9.322534 7.023339 5.725121 5.841824 38 H 11.206998 10.976386 8.572912 7.378654 7.373154 39 H 13.433232 12.999203 10.594095 9.473661 9.324830 40 H 12.412897 11.386631 9.261915 8.416063 7.936790 41 H 9.936235 8.986102 6.835837 5.934059 5.485837 42 H 4.143722 2.666393 1.087469 2.175097 2.893816 43 H 3.891676 3.178677 1.093822 2.118452 3.544388 16 17 18 19 20 16 C 0.000000 17 C 1.345962 0.000000 18 C 2.417046 1.457055 0.000000 19 C 2.744027 2.358595 1.341324 0.000000 20 C 2.445557 2.739117 2.364173 1.328180 0.000000 21 C 2.637007 3.726102 4.042576 3.613506 2.649812 22 C 3.097465 4.134130 4.642084 4.571660 3.881657 23 C 4.721938 5.567273 6.298874 6.602613 6.140454 24 C 4.844735 5.579315 6.000430 6.180921 5.787937 25 C 6.109230 6.671990 6.904226 7.109166 6.860882 26 C 7.188765 7.741335 8.087631 8.399744 8.168858 27 C 8.398764 8.849438 9.062690 9.375843 9.234538 28 C 8.675178 9.027105 9.014411 9.239503 9.182025 29 C 7.814339 8.138943 7.978602 8.091806 8.048300 30 C 6.498225 6.920250 6.855443 6.943274 6.804822 31 C 10.044047 10.325581 10.229920 10.459458 10.468138 32 H 5.624442 6.287749 6.981512 6.550979 5.704020 33 H 5.514382 6.119399 5.998661 4.877296 3.860758 34 H 1.082868 2.109425 3.402667 3.826423 3.433659 35 H 3.300080 2.196509 1.088147 2.160387 3.330344 36 H 3.479059 4.380060 4.355835 3.681846 2.727965 37 H 5.539064 6.326132 7.147909 7.559140 7.142774 38 H 7.240700 7.868241 8.398487 8.772558 8.478647 39 H 9.265782 9.718619 10.004063 10.373744 10.232422 40 H 8.309769 8.546381 8.205021 8.237595 8.268733 41 H 5.939180 6.335082 6.119534 6.074005 5.937266 42 H 4.303686 5.240183 5.250436 4.226606 2.929209 43 H 4.676732 5.873076 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477463 0.000000 23 C 3.888240 2.422932 0.000000 24 C 3.612464 2.216375 1.367958 0.000000 25 C 4.863258 3.586571 2.540366 1.474992 0.000000 26 C 6.096668 4.721588 3.025692 2.507503 1.400685 27 C 7.281079 5.973337 4.408634 3.778660 2.421837 28 C 7.448244 6.305877 5.210212 4.268738 2.793874 29 C 6.485277 5.516000 4.953162 3.763723 2.421259 30 C 5.124015 4.129920 3.771604 2.484612 1.400185 31 C 8.829333 7.726950 6.624585 5.707197 4.232344 32 H 6.324205 7.341395 9.051945 9.477342 10.910688 33 H 4.998278 6.448920 8.781614 8.594238 9.768828 34 H 2.970083 3.079323 4.282557 4.706821 6.058633 35 H 4.837321 5.239436 6.648770 6.261187 6.979265 36 H 1.085566 2.128806 4.482898 3.905457 4.935768 37 H 4.930874 3.482096 1.079995 2.211060 2.944129 38 H 6.291648 4.839818 2.726301 2.734088 2.161075 39 H 8.226957 6.869243 5.072837 4.655652 3.406704 40 H 6.948301 6.154767 5.896356 4.634406 3.406192 41 H 4.464997 3.728535 4.034527 2.672445 2.145049 42 H 2.753042 4.145751 6.481579 6.199497 7.340950 43 H 3.075685 4.099440 6.078707 6.108566 7.375718 26 27 28 29 30 26 C 0.000000 27 C 1.385659 0.000000 28 C 2.407970 1.399666 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414473 2.789695 2.409033 1.386833 0.000000 31 C 3.722636 2.456080 1.438471 2.456975 3.724751 32 H 11.927222 13.250779 13.642159 12.773130 11.395625 33 H 11.046010 12.168956 12.156554 11.015717 9.766469 34 H 6.992491 8.273386 8.721543 8.003348 6.670866 35 H 8.112590 8.971684 8.841949 7.823409 6.825904 36 H 6.254517 7.317549 7.301005 6.214574 4.925000 37 H 2.915597 4.249226 5.284298 5.309010 4.310479 38 H 1.084782 2.134146 3.386604 3.872687 3.402175 39 H 2.150180 1.084157 2.154487 3.405552 3.873816 40 H 3.872265 3.405596 2.153277 1.084293 2.150940 41 H 3.392001 3.873122 3.395841 2.149641 1.083513 42 H 8.599252 9.712160 9.736585 8.651613 7.385943 43 H 8.464795 9.675977 9.927452 9.023820 7.714063 31 32 33 34 35 31 C 0.000000 32 H 15.057686 0.000000 33 H 13.447740 4.164684 0.000000 34 H 10.120211 5.568107 6.084468 0.000000 35 H 9.972443 8.027423 6.989877 4.185315 0.000000 36 H 8.620000 6.894581 4.867174 3.980547 5.076066 37 H 6.627183 9.741456 9.759443 4.971490 7.439571 38 H 4.588160 11.771709 11.254507 6.883989 8.488862 39 H 2.671706 14.061518 13.147406 9.059897 9.897109 40 H 2.672988 13.255539 11.202611 8.618641 7.984315 41 H 4.603756 10.770574 8.884683 6.262425 6.127806 42 H 11.043851 5.193271 2.569268 4.791074 6.209969 43 H 11.286494 4.795478 3.539445 4.764877 7.280186 36 37 38 39 40 36 H 0.000000 37 H 5.556746 0.000000 38 H 6.604222 2.256694 0.000000 39 H 8.317360 4.704437 2.463043 0.000000 40 H 6.537903 6.330793 4.956913 4.297225 0.000000 41 H 4.120599 4.780262 4.292875 4.957262 2.486892 42 H 2.494096 7.490623 8.827351 10.679434 8.919828 43 H 3.224973 6.962216 8.494070 10.543599 9.465039 41 42 43 41 H 0.000000 42 H 6.569472 0.000000 43 H 7.089938 1.782833 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253055 0.0636594 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4335607015 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000047 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3429 2594. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3419 2675. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001925 -0.000000644 0.000000143 2 9 -0.000001299 -0.000003184 0.000000128 3 9 -0.000003151 0.000001241 0.000000140 4 8 0.000001831 0.000000744 -0.000000458 5 1 0.000001082 0.000000708 0.000000047 6 7 -0.000000915 0.000002546 -0.000000790 7 7 0.000000590 0.000002657 -0.000000585 8 7 -0.000000775 0.000001612 -0.000000430 9 7 0.000000138 -0.000000546 -0.000000499 10 7 -0.000000201 -0.000001841 -0.000000298 11 6 0.000000139 0.000000328 0.000000492 12 6 0.000000031 0.000002069 0.000001268 13 6 -0.000000028 0.000002061 -0.000000267 14 6 0.000000487 0.000002312 -0.000000716 15 6 0.000000164 -0.000001313 -0.000000610 16 6 -0.000001622 -0.000000605 -0.000000031 17 6 -0.000000142 -0.000001596 0.000000847 18 6 -0.000001532 -0.000002294 -0.000000098 19 6 -0.000002458 -0.000000009 -0.000000219 20 6 -0.000000680 0.000000859 -0.000000593 21 6 -0.000000573 0.000000421 0.000001114 22 6 0.000000861 0.000000329 0.000000285 23 6 0.000002355 -0.000000066 -0.000000274 24 6 0.000000930 -0.000000718 0.000000283 25 6 0.000000752 -0.000000266 0.000000633 26 6 0.000001865 -0.000000920 -0.000000577 27 6 0.000001224 -0.000000391 0.000000802 28 6 0.000000380 -0.000002235 -0.000000801 29 6 -0.000000936 -0.000000755 0.000000851 30 6 -0.000000654 -0.000001933 -0.000000582 31 6 -0.000000784 -0.000000730 0.000001826 32 1 0.000000767 0.000001378 -0.000000845 33 1 -0.000001638 0.000003435 -0.000000487 34 1 0.000000720 -0.000001462 0.000000099 35 1 -0.000002665 -0.000001889 0.000000372 36 1 -0.000000579 0.000001550 -0.000000233 37 1 0.000002258 -0.000001580 0.000000520 38 1 0.000002311 -0.000001816 0.000000238 39 1 0.000001691 -0.000001845 0.000000505 40 1 -0.000001468 -0.000000515 0.000000111 41 1 -0.000000723 -0.000000075 -0.000000442 42 1 -0.000000867 0.000002653 -0.000000301 43 1 0.000001189 0.000002324 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003435 RMS 0.000001266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001305 RMS 0.000000313 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= -1.65D-10 DEPred=-1.43D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.38D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00385 0.00669 0.01066 0.01097 Eigenvalues --- 0.01437 0.01465 0.01601 0.01753 0.01801 Eigenvalues --- 0.01844 0.01911 0.01923 0.02046 0.02083 Eigenvalues --- 0.02101 0.02146 0.02151 0.02182 0.02191 Eigenvalues --- 0.02206 0.02207 0.02216 0.02378 0.02419 Eigenvalues --- 0.02421 0.02514 0.02534 0.02567 0.02628 Eigenvalues --- 0.02972 0.03301 0.04578 0.05244 0.05795 Eigenvalues --- 0.05867 0.06059 0.06344 0.07255 0.07330 Eigenvalues --- 0.07844 0.09060 0.09211 0.11220 0.12977 Eigenvalues --- 0.13231 0.14870 0.15777 0.15906 0.15985 Eigenvalues --- 0.16000 0.16001 0.16006 0.16036 0.16102 Eigenvalues --- 0.16507 0.17250 0.17876 0.20416 0.21295 Eigenvalues --- 0.21953 0.22130 0.22788 0.22999 0.23578 Eigenvalues --- 0.23597 0.23893 0.24314 0.24562 0.24793 Eigenvalues --- 0.24997 0.25166 0.25835 0.26046 0.28506 Eigenvalues --- 0.29327 0.29919 0.30664 0.31412 0.33168 Eigenvalues --- 0.33334 0.33866 0.34356 0.34606 0.34878 Eigenvalues --- 0.35053 0.35152 0.35230 0.35351 0.35392 Eigenvalues --- 0.35433 0.35468 0.35562 0.35700 0.35882 Eigenvalues --- 0.35963 0.36187 0.38428 0.40831 0.42073 Eigenvalues --- 0.42503 0.43437 0.45522 0.45758 0.46289 Eigenvalues --- 0.46826 0.47738 0.48205 0.48899 0.50034 Eigenvalues --- 0.50550 0.51500 0.52193 0.52334 0.54233 Eigenvalues --- 0.55026 0.55581 0.57048 0.58659 0.61609 Eigenvalues --- 0.64509 0.70035 1.30009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.93297049D-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= 1.61461650D-03 Quartic linear search produced a step of 0.14635. Iteration 1 RMS(Cart)= 0.00003733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55233 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49439 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93486 -0.00000 -0.00000 -0.00000 -0.00000 2.93486 R22 2.78357 0.00000 0.00000 -0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78883 0.00000 0.00000 0.00000 0.00000 2.78883 R25 2.97407 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R27 2.04632 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53474 R30 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 0.00000 0.00000 2.50990 R32 2.79200 -0.00000 -0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 -0.00000 -0.00000 -0.00000 -0.00000 2.58507 R35 2.04089 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 -0.00000 0.00000 0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 -0.00000 -0.00000 2.64691 R38 2.64597 -0.00000 -0.00000 -0.00000 -0.00000 2.64597 R39 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64499 -0.00000 -0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62073 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 -0.00000 0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A1 1.55200 -0.00000 -0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 0.00000 -0.00000 -0.00000 -0.00000 1.79352 A5 1.91040 0.00000 -0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27738 -0.00000 0.00000 -0.00000 -0.00000 2.27738 A8 1.95016 0.00000 -0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 -0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 -0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 -0.00000 0.00000 0.00000 2.21553 A14 2.14166 0.00000 -0.00000 -0.00000 -0.00000 2.14166 A15 1.92722 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 0.00000 -0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 0.00000 -0.00000 0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91351 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 -0.00000 0.00000 -0.00000 -0.00000 2.01263 A23 1.99970 0.00000 -0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 0.00000 -0.00000 0.00000 0.00000 2.10516 A26 2.03738 0.00000 0.00000 0.00000 0.00000 2.03738 A27 2.14523 0.00000 0.00000 0.00000 0.00000 2.14523 A28 1.94333 -0.00000 -0.00000 0.00000 0.00000 1.94333 A29 2.07770 -0.00000 -0.00000 -0.00000 -0.00000 2.07770 A30 2.10538 -0.00000 -0.00000 -0.00000 -0.00000 2.10538 A31 2.10141 -0.00000 -0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 -0.00000 -0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 -0.00000 -0.00000 -0.00000 -0.00000 2.11237 A35 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A36 2.07867 0.00000 -0.00000 0.00000 0.00000 2.07867 A37 2.00400 0.00000 -0.00000 0.00001 0.00001 2.00400 A38 2.06984 -0.00000 -0.00000 -0.00000 -0.00000 2.06983 A39 2.18573 -0.00000 0.00000 -0.00000 -0.00000 2.18573 A40 2.17565 -0.00000 -0.00000 -0.00001 -0.00001 2.17565 A41 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 A42 2.13883 -0.00000 -0.00000 -0.00000 -0.00000 2.13882 A43 2.06842 0.00000 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2.10707 A62 2.09901 -0.00000 -0.00000 -0.00000 -0.00000 2.09901 A63 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 -0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 -0.00000 0.00000 -0.00000 2.08972 A71 2.08990 -0.00000 -0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 0.00000 -0.00000 0.00000 0.00000 3.14093 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01120 0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14074 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01256 -0.00000 -0.00000 0.00000 0.00000 -0.01256 D4 3.12433 -0.00000 -0.00000 -0.00000 -0.00000 3.12433 D5 -0.87218 -0.00000 0.00000 -0.00002 -0.00002 -0.87220 D6 1.68101 -0.00000 0.00000 -0.00002 -0.00002 1.68099 D7 2.90138 -0.00000 0.00000 -0.00002 -0.00002 2.90137 D8 -0.00777 0.00000 0.00000 0.00000 0.00001 -0.00777 D9 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D10 0.00722 -0.00000 -0.00000 -0.00000 -0.00001 0.00721 D11 -3.12392 0.00000 -0.00000 0.00001 0.00001 -3.12391 D12 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D13 3.13384 0.00000 0.00000 0.00000 0.00000 3.13384 D14 0.00502 -0.00000 -0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12695 -0.00000 -0.00000 -0.00001 -0.00001 3.12694 D18 -3.13767 0.00000 0.00000 -0.00000 -0.00000 -3.13767 D19 -0.00601 -0.00000 -0.00000 -0.00001 -0.00001 -0.00603 D20 -0.86292 0.00000 -0.00000 0.00002 0.00002 -0.86290 D21 -3.01222 0.00000 -0.00000 0.00003 0.00002 -3.01220 D22 1.19219 0.00000 -0.00000 0.00002 0.00002 1.19221 D23 2.26927 0.00000 0.00000 0.00003 0.00003 2.26930 D24 0.11997 0.00000 0.00000 0.00003 0.00003 0.12000 D25 -1.95881 0.00000 0.00000 0.00003 0.00003 -1.95878 D26 -0.00649 -0.00000 -0.00000 0.00000 0.00000 -0.00649 D27 -3.13675 -0.00000 -0.00000 -0.00000 -0.00001 -3.13676 D28 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D29 -3.13754 0.00000 -0.00000 0.00001 0.00001 -3.13754 D30 1.18934 -0.00000 -0.00000 0.00001 0.00001 1.18935 D31 -1.32372 0.00000 -0.00000 0.00002 0.00002 -1.32370 D32 -2.62643 -0.00000 -0.00000 0.00001 0.00001 -2.62642 D33 -2.98732 -0.00000 -0.00000 0.00001 0.00001 -2.98731 D34 0.78280 0.00000 -0.00000 0.00002 0.00001 0.78282 D35 -0.51991 -0.00000 -0.00000 0.00001 0.00001 -0.51990 D36 -0.88287 0.00000 -0.00000 0.00002 0.00001 -0.88285 D37 2.88726 0.00000 -0.00000 0.00002 0.00002 2.88727 D38 1.58455 0.00000 -0.00000 0.00002 0.00001 1.58456 D39 -0.04597 0.00000 0.00000 0.00000 0.00001 -0.04597 D40 -2.56340 0.00000 -0.00000 -0.00000 -0.00001 -2.56341 D41 2.45547 -0.00000 0.00000 -0.00000 0.00000 2.45547 D42 -0.06196 -0.00000 -0.00000 -0.00001 -0.00001 -0.06197 D43 0.07344 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 0.00000 0.00000 0.00000 0.00000 2.66087 D45 -2.38610 0.00000 0.00000 -0.00000 -0.00000 -2.38611 D46 0.20133 0.00000 0.00000 0.00001 0.00001 0.20133 D47 -2.89078 0.00000 -0.00000 -0.00000 -0.00001 -2.89079 D48 0.26536 -0.00000 -0.00000 -0.00001 -0.00001 0.26535 D49 -0.30396 0.00000 -0.00000 0.00000 0.00000 -0.30396 D50 2.85217 0.00000 -0.00000 0.00000 0.00000 2.85217 D51 2.26909 -0.00000 -0.00000 -0.00000 -0.00001 2.26908 D52 -0.85795 -0.00000 -0.00000 -0.00001 -0.00001 -0.85796 D53 0.10417 -0.00000 0.00001 -0.00000 0.00000 0.10417 D54 3.08561 -0.00000 0.00000 0.00001 0.00001 3.08562 D55 -2.44257 -0.00000 0.00000 -0.00001 -0.00001 -2.44258 D56 0.53887 -0.00000 0.00000 -0.00000 -0.00000 0.53887 D57 1.27782 0.00000 0.00001 -0.00000 0.00000 1.27782 D58 -2.02393 0.00000 0.00000 0.00000 0.00001 -2.02392 D59 -0.19090 0.00000 0.00000 0.00000 0.00000 -0.19090 D60 -2.54822 0.00000 0.00000 0.00001 0.00001 -2.54821 D61 2.32855 0.00000 -0.00000 -0.00000 -0.00001 2.32854 D62 -0.02877 -0.00000 -0.00000 -0.00000 -0.00000 -0.02877 D63 3.13830 -0.00000 0.00000 -0.00000 0.00000 3.13831 D64 -0.20461 0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92233 0.00000 0.00000 0.00000 0.00000 2.92233 D67 -2.82168 0.00000 0.00000 -0.00000 -0.00000 -2.82168 D68 0.53946 0.00000 0.00000 -0.00000 -0.00000 0.53946 D69 0.51686 0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 0.00000 0.00000 -0.28359 D72 2.62170 0.00000 -0.00000 0.00000 0.00000 2.62170 D73 2.71971 0.00000 -0.00000 0.00001 0.00001 2.71972 D74 -0.25448 0.00000 -0.00000 0.00000 0.00000 -0.25448 D75 -0.14571 0.00000 -0.00000 0.00002 0.00002 -0.14569 D76 2.98317 0.00000 -0.00000 0.00003 0.00002 2.98320 D77 1.17054 -0.00000 -0.00000 0.00002 0.00001 1.17056 D78 -1.98376 0.00000 -0.00000 0.00002 0.00002 -1.98374 D79 -2.75768 0.00000 -0.00000 0.00001 0.00001 -2.75767 D80 0.37120 0.00000 -0.00000 0.00002 0.00002 0.37122 D81 0.01199 0.00000 0.00000 -0.00000 -0.00000 0.01199 D82 -3.13795 -0.00000 0.00000 -0.00001 -0.00001 -3.13796 D83 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D84 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D85 -3.00638 0.00000 0.00000 0.00000 0.00001 -3.00638 D86 0.13589 0.00000 0.00000 0.00001 0.00001 0.13590 D87 0.14392 0.00000 0.00000 0.00001 0.00001 0.14393 D88 -2.99700 0.00000 0.00000 0.00001 0.00002 -2.99698 D89 -3.13339 0.00000 -0.00000 0.00000 0.00000 -3.13339 D90 0.01858 0.00000 0.00000 0.00000 0.00001 0.01858 D91 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D92 -3.12369 0.00000 0.00000 0.00000 0.00000 -3.12369 D93 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13672 0.00000 -0.00000 0.00000 -0.00000 3.13672 D97 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12750 -0.00000 -0.00000 -0.00000 -0.00000 3.12750 D100 -0.00909 -0.00000 -0.00000 -0.00000 -0.00000 -0.00909 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D107 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.779446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578403 5.333642 7.261331 2 9 0 -1.127506 7.968393 3.817418 3 9 0 3.875574 9.622291 3.827654 4 8 0 3.099175 5.642117 4.899183 5 1 0 3.278978 5.389130 3.971802 6 7 0 5.299146 7.394335 0.961984 7 7 0 4.424354 5.993453 2.492930 8 7 0 4.969119 7.070887 3.098470 9 7 0 2.035455 7.549760 8.474675 10 7 0 -0.329165 9.373892 15.482015 11 6 0 4.644295 6.235807 1.212865 12 6 0 5.481470 7.894464 2.169862 13 6 0 4.924542 7.192408 4.546616 14 6 0 3.516957 6.947935 5.055016 15 6 0 2.405370 8.022699 4.909255 16 6 0 1.045704 7.535049 4.562306 17 6 0 0.101549 8.394982 4.137216 18 6 0 0.338417 9.827017 4.264413 19 6 0 1.627505 10.192294 4.201371 20 6 0 2.655275 9.363435 4.345408 21 6 0 3.040064 7.600894 6.286256 22 6 0 2.257473 6.937819 7.349636 23 6 0 0.953250 5.546211 8.843964 24 6 0 1.296811 6.773801 9.340248 25 6 0 0.946983 7.315620 10.666768 26 6 0 0.339190 6.516372 11.643347 27 6 0 0.007297 7.041457 12.881970 28 6 0 0.286463 8.384035 13.162352 29 6 0 0.898755 9.190785 12.197757 30 6 0 1.225352 8.656038 10.960547 31 6 0 -0.054554 8.932902 14.447520 32 1 0 4.320274 5.552530 0.441544 33 1 0 5.958784 8.830830 2.419582 34 1 0 0.815554 6.482133 4.667201 35 1 0 -0.478172 10.461946 4.602215 36 1 0 3.661884 8.394632 6.688468 37 1 0 0.371318 4.765956 9.311882 38 1 0 0.130125 5.471150 11.441958 39 1 0 -0.462106 6.420159 13.636322 40 1 0 1.113267 10.229562 12.422739 41 1 0 1.699724 9.270336 10.204497 42 1 0 5.293360 8.179793 4.814261 43 1 0 5.569286 6.427048 4.988175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111203 0.000000 3 F 5.954800 5.269373 0.000000 4 O 2.826242 4.944352 4.194372 0.000000 5 H 3.703516 5.108184 4.277425 0.977940 0.000000 6 N 7.600799 7.055842 3.899027 4.838561 4.142575 7 N 5.592176 6.039686 3.905268 2.769402 1.965745 8 N 5.643082 6.204131 2.870055 2.963214 2.539211 9 N 2.567543 5.645319 5.410751 4.189838 5.146896 10 N 9.356393 11.776061 12.392162 11.733542 12.703623 11 C 6.840872 6.565001 4.346991 4.040891 3.192598 12 C 6.907589 6.811643 2.883152 4.265863 3.791393 13 C 4.692689 6.145012 2.742548 2.420675 2.508008 14 C 3.351381 4.913657 2.964322 1.379850 1.913076 15 C 3.667037 3.698144 2.426944 2.479645 2.928770 16 C 3.523449 2.337838 3.592277 2.813081 3.152964 17 C 4.616599 1.339712 3.980625 4.140606 4.377049 18 C 5.541615 2.408987 3.569895 5.053524 5.331731 19 C 5.742148 3.561355 2.349123 4.832894 5.084334 20 C 5.089350 4.066245 1.350632 3.788392 4.040258 21 C 2.868389 4.857866 3.290721 2.400890 3.210246 22 C 1.744224 4.999674 4.714764 2.896899 3.853786 23 C 1.714856 5.955055 7.093502 4.491713 5.401078 24 C 2.544651 6.148660 6.719569 4.924661 5.887828 25 C 3.990480 7.186321 7.789150 6.379466 7.346573 26 C 4.704952 8.093500 9.123476 7.339319 8.292505 27 C 6.080838 9.182216 10.178650 8.674258 9.634582 28 C 6.767279 9.460437 10.077280 9.149286 10.118834 29 C 6.301410 8.708045 8.894170 8.408571 9.369332 30 C 4.984693 7.552025 7.670429 7.023892 7.983271 31 C 8.201374 10.727561 11.344721 10.580454 11.550386 32 H 7.353588 6.849177 5.312857 4.622732 3.684252 33 H 7.406793 7.274150 2.636066 4.949108 4.629908 34 H 2.937768 2.589707 4.464208 2.444252 2.783289 35 H 6.131876 2.693576 4.501119 6.009689 6.344058 36 H 3.746829 5.600256 3.120427 3.330844 4.069390 37 H 2.446239 6.533852 8.120379 5.261252 6.112224 38 H 4.426518 8.121051 9.446586 7.186960 8.107110 39 H 6.781203 9.962463 11.192814 9.467084 10.414494 40 H 7.129272 9.175266 9.048458 9.032850 9.976894 41 H 4.916757 7.105143 6.747023 6.577902 7.510279 42 H 5.281063 6.501224 2.250402 3.355809 3.543342 43 H 4.721220 6.970900 3.798033 2.593354 2.712158 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.185888 1.350670 0.000000 9 N 8.192457 6.626477 6.143231 0.000000 10 N 15.698021 14.238667 13.664840 7.617198 0.000000 11 C 1.354237 1.321240 2.087672 7.827285 15.433455 12 C 1.319977 2.199025 1.342794 7.193366 14.600193 13 C 3.609804 2.430083 1.453919 4.889189 12.326527 14 C 4.486466 2.880745 2.439665 3.775064 11.375423 15 C 4.934545 3.746033 3.279893 3.615623 11.003939 16 C 5.574396 4.251366 4.213247 4.035648 11.158479 17 C 6.172391 5.211301 5.150287 4.823685 11.395097 18 C 6.436832 5.876159 5.513535 5.078597 11.246582 19 C 5.639428 5.326481 4.703823 5.040887 11.478296 20 C 4.723872 4.232977 3.487765 4.552410 11.529571 21 C 5.787399 4.346199 3.763527 2.408533 9.952749 22 C 7.089589 5.401369 5.044119 1.299799 8.874725 23 C 9.188470 7.251498 7.173740 2.306891 7.769135 24 C 9.305862 7.568107 7.248028 1.377289 6.864807 25 C 10.636275 8.980638 8.574183 2.458631 5.389958 26 C 11.809467 10.034548 9.734406 3.739745 4.831924 27 C 13.046619 11.337586 10.969841 4.878119 3.509088 28 C 13.227074 11.690748 11.177359 5.072406 2.596084 29 C 12.199724 10.809091 10.191116 4.224499 3.511078 30 C 10.870094 9.435227 8.851031 2.838957 4.834823 31 C 14.590715 13.100121 12.550112 6.477352 1.157612 32 H 2.149719 2.100816 3.128204 8.587229 16.199872 33 H 2.150171 3.226540 2.130194 7.327878 14.507253 34 H 5.887558 4.241427 4.478800 4.138217 11.253127 35 H 7.485916 6.960695 6.590411 5.458489 10.935086 36 H 6.039357 4.893828 4.043420 2.559222 9.706385 37 H 10.045529 8.026952 8.065914 3.349601 7.732677 38 H 11.842604 9.939734 9.776953 4.093369 5.635992 39 H 13.956357 12.175170 11.872994 5.844349 3.485512 40 H 12.526332 11.291989 10.572928 4.859937 3.488833 41 H 10.094516 8.810779 8.125401 2.462800 5.655026 42 H 3.931541 3.305122 2.068513 4.940598 12.117741 43 H 4.149559 2.779411 2.084638 5.089609 12.393397 11 12 13 14 15 11 C 0.000000 12 C 2.089940 0.000000 13 C 3.479586 2.540081 0.000000 14 C 4.066957 3.616537 1.516421 0.000000 15 C 4.676437 4.121057 2.677147 1.553058 0.000000 16 C 5.084943 5.052622 3.893974 2.587385 1.485553 17 C 5.818110 5.750178 4.987489 3.821166 2.458094 18 C 6.383519 5.879872 5.296541 4.360881 2.818453 19 C 5.803962 4.925454 4.470901 3.850273 2.411082 20 C 4.852946 3.857234 3.146969 2.660954 1.475787 21 C 5.493297 4.794929 2.597011 1.473002 1.573813 22 C 6.621910 6.175709 3.877498 2.617572 2.674752 23 C 8.504882 8.400161 6.078513 4.784721 4.870686 24 C 8.806216 8.377452 6.026158 4.829347 4.735225 25 C 10.208447 9.648526 7.300166 6.183180 5.981288 26 C 11.287498 10.866882 8.476207 7.327385 7.203202 27 C 12.582481 12.059994 9.678854 8.578326 8.383184 28 C 12.899450 12.168098 9.857112 8.844624 8.528420 29 C 11.976177 11.101370 8.873580 7.931211 7.533696 30 C 10.609618 9.796463 7.547498 6.560820 6.197717 31 C 14.300684 13.508027 11.218226 10.242798 9.892330 32 H 1.080182 3.133706 4.461609 4.886368 5.452433 33 H 3.149316 1.080264 2.877213 4.056270 4.413423 34 H 5.162593 5.477422 4.171668 2.768565 2.226982 35 H 7.455711 6.930054 6.315243 5.339884 3.789329 36 H 5.967234 4.896821 2.761734 2.186801 2.209697 37 H 9.274312 9.322536 7.023338 5.725119 5.841821 38 H 11.206996 10.976389 8.572917 7.378655 7.373151 39 H 13.433227 12.999207 10.594107 9.473664 9.324819 40 H 12.412877 11.386631 9.261935 8.416065 7.936764 41 H 9.936212 8.986100 6.835850 5.934057 5.485811 42 H 4.143721 2.666392 1.087470 2.175096 2.893819 43 H 3.891677 3.178665 1.093822 2.118454 3.544390 16 17 18 19 20 16 C 0.000000 17 C 1.345962 0.000000 18 C 2.417046 1.457055 0.000000 19 C 2.744033 2.358599 1.341324 0.000000 20 C 2.445558 2.739116 2.364170 1.328181 0.000000 21 C 2.637008 3.726099 4.042570 3.613506 2.649812 22 C 3.097463 4.134123 4.642073 4.571657 3.881654 23 C 4.721930 5.567258 6.298858 6.602604 6.140447 24 C 4.844718 5.579285 6.000396 6.180900 5.787923 25 C 6.109202 6.671943 6.904174 7.109130 6.860859 26 C 7.188742 7.741295 8.087586 8.399713 8.168839 27 C 8.398734 8.849386 9.062631 9.375801 9.234514 28 C 8.675138 9.027037 9.014334 9.239447 9.181993 29 C 7.814292 8.138867 7.978516 8.091742 8.048264 30 C 6.498182 6.920182 6.855367 6.943217 6.804788 31 C 10.044003 10.325506 10.229836 10.459396 10.468103 32 H 5.624399 6.287699 6.981457 6.550932 5.703978 33 H 5.514406 6.119431 5.998693 4.877328 3.860783 34 H 1.082869 2.109425 3.402667 3.826429 3.433660 35 H 3.300078 2.196507 1.088147 2.160386 3.330341 36 H 3.479058 4.380053 4.355824 3.681839 2.727960 37 H 5.539056 6.326118 7.147892 7.559132 7.142767 38 H 7.240689 7.868218 8.398459 8.772539 8.478636 39 H 9.265756 9.718572 10.004009 10.373706 10.232400 40 H 8.309715 8.546294 8.204921 8.237519 8.268690 41 H 5.939131 6.335005 6.119448 6.073939 5.937226 42 H 4.303691 5.240190 5.250441 4.226616 2.929218 43 H 4.676733 5.873078 6.280574 5.507611 4.186523 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888237 2.422929 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863256 3.586570 2.540366 1.474992 0.000000 26 C 6.096666 4.721588 3.025695 2.507503 1.400685 27 C 7.281078 5.973337 4.408637 3.778661 2.421837 28 C 7.448243 6.305878 5.210213 4.268739 2.793875 29 C 6.485276 5.515999 4.953162 3.763723 2.421259 30 C 5.124013 4.129919 3.771602 2.484611 1.400184 31 C 8.829333 7.726951 6.624589 5.707199 4.232347 32 H 6.324190 7.341383 9.051936 9.477329 10.910673 33 H 4.998283 6.448924 8.781616 8.594242 9.768833 34 H 2.970086 3.079324 4.282553 4.706809 6.058612 35 H 4.837314 5.239423 6.648749 6.261146 6.979200 36 H 1.085567 2.128807 4.482897 3.905459 4.935770 37 H 4.930871 3.482094 1.079996 2.211059 2.944128 38 H 6.291647 4.839817 2.726305 2.734088 2.161075 39 H 8.226956 6.869244 5.072841 4.655653 3.406704 40 H 6.948300 6.154767 5.896356 4.634406 3.406192 41 H 4.464993 3.728532 4.034523 2.672443 2.145048 42 H 2.753041 4.145749 6.481575 6.199498 7.340955 43 H 3.075694 4.099450 6.078714 6.108586 7.375748 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438472 2.456976 3.724754 32 H 11.927213 13.250769 13.642140 12.773105 11.395601 33 H 11.046013 12.168961 12.156560 11.015724 9.766474 34 H 6.992476 8.273364 8.721511 8.003311 6.670832 35 H 8.112532 8.971609 8.841851 7.823301 6.825810 36 H 6.254518 7.317552 7.301011 6.214580 4.925006 37 H 2.915599 4.249229 5.284299 5.309008 4.310476 38 H 1.084783 2.134147 3.386605 3.872687 3.402174 39 H 2.150181 1.084158 2.154486 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150941 41 H 3.392000 3.873122 3.395842 2.149643 1.083514 42 H 8.599255 9.712167 9.736598 8.651628 7.385954 43 H 8.464822 9.676012 9.927496 9.023867 7.714103 31 32 33 34 35 31 C 0.000000 32 H 15.057668 0.000000 33 H 13.447748 4.164685 0.000000 34 H 10.120177 5.568069 6.084487 0.000000 35 H 9.972334 8.027368 6.989910 4.185315 0.000000 36 H 8.620008 6.894568 4.867176 3.980549 5.076052 37 H 6.627185 9.741450 9.759446 4.971486 7.439550 38 H 4.588162 11.771706 11.254510 6.883984 8.488825 39 H 2.671706 14.061511 13.147411 9.059878 9.897039 40 H 2.672989 13.255510 11.202617 8.618598 7.984189 41 H 4.603759 10.770543 8.884687 6.262386 6.127701 42 H 11.043868 5.193271 2.569266 4.791077 6.209973 43 H 11.286544 4.795484 3.539428 4.764875 7.280187 36 37 38 39 40 36 H 0.000000 37 H 5.556745 0.000000 38 H 6.604221 2.256700 0.000000 39 H 8.317363 4.704441 2.463045 0.000000 40 H 6.537911 6.330791 4.956913 4.297224 0.000000 41 H 4.120605 4.780257 4.292873 4.957262 2.486895 42 H 2.494097 7.490619 8.827350 10.679441 8.919846 43 H 3.224991 6.962222 8.494088 10.543632 9.465091 41 42 43 41 H 0.000000 42 H 6.569486 0.000000 43 H 7.089979 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253075 0.0636597 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4355130552 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000038 -0.000018 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2244 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3331 3252. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000002005 -0.000000174 0.000000305 2 9 -0.000001003 -0.000002924 0.000000200 3 9 -0.000002095 0.000000988 -0.000000147 4 8 0.000001088 0.000000727 0.000001239 5 1 0.000001473 0.000000991 -0.000000992 6 7 -0.000000709 0.000001552 0.000000298 7 7 0.000000858 0.000002115 -0.000000737 8 7 -0.000000123 0.000001992 -0.000000520 9 7 0.000000180 -0.000000330 -0.000000005 10 7 -0.000000236 -0.000001748 -0.000000008 11 6 0.000000041 0.000001048 -0.000001006 12 6 -0.000000701 0.000003213 0.000000322 13 6 -0.000000027 0.000002065 -0.000000153 14 6 0.000000626 0.000001765 -0.000000591 15 6 -0.000000651 -0.000001066 0.000000062 16 6 -0.000000613 -0.000000956 -0.000000059 17 6 -0.000000369 -0.000001324 0.000000504 18 6 -0.000001910 -0.000001725 0.000000235 19 6 -0.000003312 -0.000001064 0.000000104 20 6 -0.000000774 0.000000924 -0.000000512 21 6 -0.000000240 0.000000617 0.000000134 22 6 0.000000538 0.000000300 -0.000000380 23 6 0.000001569 -0.000000636 0.000000491 24 6 0.000000984 -0.000000801 0.000000187 25 6 0.000000610 -0.000000852 0.000000358 26 6 0.000001495 -0.000001098 0.000000317 27 6 0.000001280 -0.000001483 0.000000074 28 6 0.000000230 -0.000001309 -0.000000092 29 6 -0.000000664 -0.000000917 0.000000015 30 6 -0.000000497 -0.000000624 0.000000034 31 6 -0.000000376 -0.000001272 0.000000613 32 1 0.000000978 0.000001422 -0.000000306 33 1 -0.000001586 0.000003021 -0.000000570 34 1 0.000000704 -0.000001252 0.000000202 35 1 -0.000002494 -0.000002100 0.000000205 36 1 -0.000000526 0.000001268 -0.000000296 37 1 0.000002464 -0.000001440 0.000000404 38 1 0.000002298 -0.000001581 0.000000338 39 1 0.000001738 -0.000001914 0.000000448 40 1 -0.000001418 -0.000000511 0.000000026 41 1 -0.000000943 -0.000000177 0.000000001 42 1 -0.000000732 0.000002600 -0.000000503 43 1 0.000000840 0.000002669 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000856 RMS 0.000000208 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= -7.55D-11 DEPred=-7.78D-11 R= 9.70D-01 Trust test= 9.70D-01 RLast= 1.07D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00157 0.00240 0.00658 0.01036 0.01083 Eigenvalues --- 0.01432 0.01475 0.01614 0.01763 0.01804 Eigenvalues --- 0.01841 0.01899 0.01953 0.02066 0.02086 Eigenvalues --- 0.02116 0.02145 0.02153 0.02183 0.02189 Eigenvalues --- 0.02206 0.02213 0.02225 0.02371 0.02412 Eigenvalues --- 0.02495 0.02515 0.02541 0.02630 0.02693 Eigenvalues --- 0.03098 0.03274 0.04648 0.05379 0.05829 Eigenvalues --- 0.06021 0.06083 0.06408 0.07175 0.07340 Eigenvalues --- 0.07910 0.09094 0.09194 0.11361 0.12778 Eigenvalues --- 0.13269 0.15017 0.15777 0.15924 0.15965 Eigenvalues --- 0.15992 0.16001 0.16006 0.16011 0.16118 Eigenvalues --- 0.16509 0.17852 0.18669 0.20416 0.21247 Eigenvalues --- 0.21955 0.22188 0.22759 0.22967 0.23601 Eigenvalues --- 0.23763 0.24070 0.24404 0.24696 0.24897 Eigenvalues --- 0.25069 0.25310 0.25805 0.25991 0.28735 Eigenvalues --- 0.29599 0.30095 0.30248 0.31581 0.33140 Eigenvalues --- 0.33399 0.34213 0.34307 0.34651 0.34999 Eigenvalues --- 0.35021 0.35136 0.35289 0.35388 0.35407 Eigenvalues --- 0.35434 0.35493 0.35637 0.35748 0.35886 Eigenvalues --- 0.35959 0.36186 0.38126 0.40044 0.41959 Eigenvalues --- 0.42478 0.43437 0.45742 0.45926 0.46397 Eigenvalues --- 0.47294 0.48071 0.48396 0.48974 0.49739 Eigenvalues --- 0.51356 0.51870 0.52254 0.52808 0.54773 Eigenvalues --- 0.54979 0.55776 0.57505 0.59275 0.61337 Eigenvalues --- 0.64531 0.69893 1.29841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.81145482D-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= 1.56733936D-03 Quartic linear search produced a step of -0.10764. Iteration 1 RMS(Cart)= 0.00004742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 0.00000 3.29611 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 -0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 -0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 0.00000 2.45626 R14 2.60270 0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 -0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 -0.00000 0.00000 0.00000 2.06703 R21 2.93486 -0.00000 0.00000 -0.00001 -0.00001 2.93485 R22 2.78357 0.00000 -0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 -0.00000 0.00000 0.00000 2.80729 R24 2.78883 0.00000 -0.00000 0.00000 0.00000 2.78883 R25 2.97408 -0.00000 -0.00000 0.00001 0.00001 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 0.00000 -0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53474 -0.00000 -0.00000 -0.00000 -0.00000 2.53474 R30 2.05630 -0.00000 -0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 -0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 0.00000 -0.00000 0.00000 0.00000 2.05142 R34 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58507 R35 2.04090 0.00000 -0.00000 0.00000 0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R40 2.04994 0.00000 -0.00000 0.00000 0.00000 2.04994 R41 2.64498 0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R43 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 -0.00000 0.00000 0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 0.00000 -0.00000 0.00000 0.00000 2.04755 A1 1.55200 0.00000 0.00000 -0.00000 -0.00000 1.55199 A2 1.87155 -0.00000 -0.00000 0.00000 0.00000 1.87156 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79352 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A7 2.27738 -0.00000 0.00000 -0.00000 -0.00000 2.27738 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 -0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 -0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 -0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 -0.00000 0.00000 0.00000 2.21553 A14 2.14166 0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 -0.00000 0.00000 1.92721 A16 1.88665 -0.00000 -0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 -0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 -0.00000 0.00000 0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 -0.00000 -0.00000 2.01263 A23 1.99970 -0.00000 -0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 -0.00000 -0.00000 0.00000 0.00000 2.11922 A25 2.10516 -0.00000 -0.00000 -0.00000 -0.00000 2.10516 A26 2.03738 0.00000 -0.00000 0.00001 0.00001 2.03739 A27 2.14523 -0.00000 -0.00000 0.00000 0.00000 2.14523 A28 1.94333 0.00000 -0.00000 -0.00000 -0.00000 1.94333 A29 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10538 -0.00000 0.00000 -0.00001 -0.00001 2.10537 A31 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 -0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 0.00000 -0.00000 0.00000 0.00000 2.09755 A34 2.11237 -0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07479 -0.00000 -0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 0.00000 -0.00000 0.00000 0.00000 2.07867 A37 2.00400 -0.00000 -0.00000 0.00000 0.00000 2.00400 A38 2.06983 0.00000 0.00000 -0.00000 -0.00000 2.06983 A39 2.18573 -0.00000 0.00000 -0.00000 -0.00000 2.18573 A40 2.17565 0.00000 0.00000 -0.00001 -0.00001 2.17564 A41 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 A42 2.13882 0.00000 0.00000 -0.00000 -0.00000 2.13882 A43 2.06843 -0.00000 -0.00000 0.00000 0.00000 2.06843 A44 2.18236 0.00000 -0.00000 0.00000 0.00000 2.18237 A45 2.03573 -0.00000 -0.00000 0.00000 0.00000 2.03573 A46 2.13696 0.00000 0.00000 0.00000 0.00000 2.13696 A47 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A48 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 -0.00000 -0.00000 0.00000 0.00000 1.99360 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A52 1.93318 -0.00000 -0.00000 0.00000 0.00000 1.93318 A53 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A54 2.24781 0.00000 0.00000 -0.00000 -0.00000 2.24781 A55 1.99575 0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.20974 0.00000 -0.00000 0.00000 0.00000 2.20974 A58 2.11805 -0.00000 -0.00000 0.00000 -0.00000 2.11805 A59 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 0.00000 0.00000 0.00000 0.00000 2.07858 A61 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A62 2.09901 0.00000 0.00000 -0.00000 -0.00000 2.09901 A63 2.07706 0.00000 -0.00000 0.00000 0.00000 2.07706 A64 2.08838 -0.00000 -0.00000 0.00000 0.00000 2.08838 A65 2.10424 -0.00000 -0.00000 0.00000 0.00000 2.10424 A66 2.09055 0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 -0.00000 0.00000 0.00000 2.09173 A69 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 -0.00000 0.00000 0.00000 2.10356 A73 2.10539 -0.00000 -0.00000 0.00000 0.00000 2.10539 A74 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07531 A75 2.10248 -0.00000 -0.00000 0.00000 0.00000 2.10248 A76 3.14093 0.00000 -0.00000 0.00000 0.00000 3.14093 A77 3.14171 0.00000 -0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 -0.00000 0.00000 0.01120 D2 3.14075 -0.00000 -0.00000 0.00000 0.00000 3.14075 D3 -0.01256 -0.00000 -0.00000 -0.00000 -0.00000 -0.01256 D4 3.12433 0.00000 0.00000 -0.00001 -0.00001 3.12432 D5 -0.87220 -0.00000 0.00000 -0.00000 -0.00000 -0.87220 D6 1.68099 -0.00000 0.00000 -0.00000 0.00000 1.68099 D7 2.90137 -0.00000 0.00000 0.00000 0.00000 2.90137 D8 -0.00777 -0.00000 -0.00000 0.00000 0.00000 -0.00776 D9 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D10 0.00721 0.00000 0.00000 -0.00000 -0.00000 0.00721 D11 -3.12391 -0.00000 -0.00000 0.00000 0.00000 -3.12390 D12 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D13 3.13384 0.00000 -0.00000 0.00001 0.00001 3.13385 D14 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 -0.00000 -0.00000 -0.00000 -0.00000 -3.13665 D16 -0.00471 -0.00000 -0.00000 0.00000 0.00000 -0.00471 D17 3.12694 -0.00000 0.00000 -0.00001 -0.00000 3.12694 D18 -3.13767 -0.00000 0.00000 -0.00001 -0.00001 -3.13768 D19 -0.00603 -0.00000 0.00000 -0.00001 -0.00001 -0.00604 D20 -0.86290 -0.00000 -0.00000 -0.00001 -0.00001 -0.86291 D21 -3.01220 -0.00000 -0.00000 -0.00001 -0.00001 -3.01220 D22 1.19221 -0.00000 -0.00000 -0.00001 -0.00001 1.19220 D23 2.26930 -0.00000 -0.00000 0.00000 -0.00000 2.26930 D24 0.12000 -0.00000 -0.00000 0.00000 0.00000 0.12000 D25 -1.95878 0.00000 -0.00000 0.00000 0.00000 -1.95878 D26 -0.00649 0.00000 -0.00000 0.00000 0.00000 -0.00648 D27 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D28 -0.00362 -0.00000 -0.00000 -0.00001 -0.00001 -0.00363 D29 -3.13754 -0.00000 -0.00000 -0.00000 -0.00000 -3.13754 D30 1.18935 -0.00000 -0.00000 -0.00000 -0.00000 1.18935 D31 -1.32370 -0.00000 -0.00000 -0.00000 -0.00000 -1.32371 D32 -2.62642 -0.00000 -0.00000 -0.00001 -0.00001 -2.62642 D33 -2.98731 -0.00000 -0.00000 -0.00000 -0.00000 -2.98732 D34 0.78282 -0.00000 -0.00000 -0.00000 -0.00000 0.78281 D35 -0.51990 -0.00000 -0.00000 -0.00001 -0.00001 -0.51990 D36 -0.88285 -0.00000 -0.00000 -0.00000 -0.00000 -0.88286 D37 2.88727 -0.00000 -0.00000 -0.00000 -0.00000 2.88727 D38 1.58456 -0.00000 -0.00000 -0.00001 -0.00001 1.58456 D39 -0.04597 -0.00000 -0.00000 0.00001 0.00001 -0.04596 D40 -2.56341 -0.00000 0.00000 -0.00001 -0.00001 -2.56342 D41 2.45547 0.00000 -0.00000 0.00001 0.00001 2.45548 D42 -0.06197 0.00000 0.00000 -0.00001 -0.00001 -0.06198 D43 0.07343 -0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 0.00000 -0.00000 0.00000 0.00000 2.66087 D45 -2.38611 -0.00000 0.00000 0.00000 0.00000 -2.38610 D46 0.20133 -0.00000 -0.00000 0.00001 0.00001 0.20134 D47 -2.89079 0.00000 0.00000 -0.00003 -0.00003 -2.89082 D48 0.26535 0.00000 0.00000 -0.00003 -0.00003 0.26532 D49 -0.30396 -0.00000 -0.00000 -0.00001 -0.00001 -0.30397 D50 2.85217 -0.00000 -0.00000 -0.00001 -0.00001 2.85216 D51 2.26908 -0.00000 0.00000 -0.00003 -0.00003 2.26906 D52 -0.85796 -0.00000 0.00000 -0.00003 -0.00003 -0.85799 D53 0.10417 0.00000 -0.00000 0.00003 0.00003 0.10420 D54 3.08562 0.00000 -0.00000 0.00003 0.00003 3.08564 D55 -2.44258 -0.00000 0.00000 0.00001 0.00001 -2.44257 D56 0.53887 0.00000 0.00000 0.00001 0.00001 0.53888 D57 1.27782 -0.00000 -0.00000 0.00003 0.00003 1.27784 D58 -2.02392 0.00000 -0.00000 0.00003 0.00003 -2.02389 D59 -0.19090 0.00000 -0.00000 0.00001 0.00001 -0.19089 D60 -2.54821 -0.00000 -0.00000 0.00001 0.00001 -2.54820 D61 2.32854 0.00000 0.00000 -0.00001 -0.00001 2.32853 D62 -0.02877 -0.00000 0.00000 -0.00001 -0.00001 -0.02878 D63 3.13831 -0.00000 -0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 -0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 -0.00000 0.00000 0.00000 -0.01794 D66 2.92233 -0.00000 -0.00000 0.00001 0.00001 2.92234 D67 -2.82168 0.00000 0.00000 0.00000 0.00000 -2.82168 D68 0.53946 0.00000 0.00000 0.00000 0.00000 0.53947 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51686 D70 -2.40518 0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 -0.00000 -0.00000 -0.28359 D72 2.62170 0.00000 -0.00000 0.00000 0.00000 2.62170 D73 2.71972 0.00000 -0.00000 -0.00000 -0.00000 2.71972 D74 -0.25448 0.00000 -0.00000 -0.00001 -0.00001 -0.25449 D75 -0.14569 -0.00000 -0.00000 -0.00002 -0.00003 -0.14572 D76 2.98320 -0.00000 -0.00000 -0.00002 -0.00002 2.98317 D77 1.17056 -0.00000 -0.00000 -0.00003 -0.00003 1.17053 D78 -1.98374 -0.00000 -0.00000 -0.00002 -0.00003 -1.98376 D79 -2.75767 -0.00000 -0.00000 -0.00003 -0.00003 -2.75770 D80 0.37122 -0.00000 -0.00000 -0.00002 -0.00003 0.37119 D81 0.01199 0.00000 0.00000 0.00001 0.00001 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12440 0.00000 -0.00000 0.00001 0.00001 -3.12439 D84 0.00884 0.00000 0.00000 0.00001 0.00001 0.00884 D85 -3.00638 0.00000 -0.00000 0.00008 0.00008 -3.00630 D86 0.13590 0.00000 -0.00000 0.00008 0.00008 0.13598 D87 0.14393 0.00000 -0.00000 0.00009 0.00008 0.14401 D88 -2.99698 0.00000 -0.00000 0.00008 0.00008 -2.99690 D89 -3.13339 -0.00000 -0.00000 0.00000 0.00000 -3.13339 D90 0.01858 -0.00000 -0.00000 0.00001 0.00001 0.01859 D91 0.00752 -0.00000 -0.00000 0.00000 0.00000 0.00753 D92 -3.12369 0.00000 -0.00000 0.00001 0.00001 -3.12368 D93 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 -0.00000 -0.00000 -0.00605 D96 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12750 -0.00000 0.00000 -0.00001 -0.00001 3.12749 D100 -0.00909 -0.00000 0.00000 -0.00001 -0.00001 -0.00910 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 -0.00000 0.00000 0.00000 0.00283 D106 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.332938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578333 5.333662 7.261304 2 9 0 -1.127515 7.968430 3.817403 3 9 0 3.875571 9.622293 3.827645 4 8 0 3.099158 5.642117 4.899173 5 1 0 3.278970 5.389127 3.971795 6 7 0 5.299193 7.394312 0.962002 7 7 0 4.424383 5.993434 2.492940 8 7 0 4.969130 7.070875 3.098484 9 7 0 2.035439 7.549759 8.474668 10 7 0 -0.329109 9.373875 15.482038 11 6 0 4.644346 6.235780 1.212878 12 6 0 5.481494 7.894449 2.169881 13 6 0 4.924534 7.192402 4.546628 14 6 0 3.516943 6.947934 5.055010 15 6 0 2.405363 8.022698 4.909236 16 6 0 1.045694 7.535060 4.562278 17 6 0 0.101544 8.395005 4.137207 18 6 0 0.338422 9.827037 4.264427 19 6 0 1.627511 10.192311 4.201385 20 6 0 2.655274 9.363439 4.345404 21 6 0 3.040041 7.600893 6.286248 22 6 0 2.257440 6.937823 7.349622 23 6 0 0.953190 5.546233 8.843941 24 6 0 1.296784 6.773808 9.340238 25 6 0 0.946974 7.315621 10.666764 26 6 0 0.339256 6.516352 11.643372 27 6 0 0.007378 7.041433 12.882001 28 6 0 0.286486 8.384027 13.162361 29 6 0 0.898706 9.190798 12.197737 30 6 0 1.225288 8.656055 10.960521 31 6 0 -0.054514 8.932889 14.447536 32 1 0 4.320344 5.552498 0.441554 33 1 0 5.958795 8.830821 2.419604 34 1 0 0.815541 6.482142 4.667151 35 1 0 -0.478163 10.461965 4.602243 36 1 0 3.661858 8.394632 6.688464 37 1 0 0.371235 4.765991 9.311854 38 1 0 0.130246 5.471115 11.442001 39 1 0 -0.461966 6.420118 13.636376 40 1 0 1.113175 10.229588 12.422703 41 1 0 1.699605 9.270369 10.204448 42 1 0 5.293348 8.179788 4.814275 43 1 0 5.569275 6.427043 4.988197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111172 0.000000 3 F 5.954803 5.269368 0.000000 4 O 2.826255 4.944363 4.194376 0.000000 5 H 3.703527 5.108205 4.277430 0.977939 0.000000 6 N 7.600808 7.055884 3.899040 4.838559 4.142575 7 N 5.592190 6.039733 3.905285 2.769404 1.965749 8 N 5.643092 6.204155 2.870067 2.963212 2.539210 9 N 2.567544 5.645324 5.410758 4.189840 5.146898 10 N 9.356395 11.776096 12.392172 11.733544 12.703627 11 C 6.840885 6.565059 4.347010 4.040892 3.192600 12 C 6.907596 6.811667 2.883161 4.265859 3.791391 13 C 4.692701 6.145022 2.742560 2.420675 2.508010 14 C 3.351390 4.913663 2.964327 1.379850 1.913078 15 C 3.667031 3.698145 2.426944 2.479641 2.928768 16 C 3.523436 2.337838 3.592274 2.813085 3.152970 17 C 4.616569 1.339712 3.980621 4.140613 4.377065 18 C 5.541577 2.408987 3.569891 5.053525 5.331745 19 C 5.742124 3.561356 2.349122 4.832899 5.084348 20 C 5.089340 4.066243 1.350631 3.788393 4.040264 21 C 2.868390 4.857860 3.290729 2.400890 3.210247 22 C 1.744224 4.999665 4.714770 2.896903 3.853790 23 C 1.714856 5.955037 7.093505 4.491722 5.401087 24 C 2.544652 6.148663 6.719575 4.924666 5.887833 25 C 3.990480 7.186335 7.789157 6.379469 7.346577 26 C 4.704953 8.093561 9.123485 7.339316 8.292505 27 C 6.080840 9.182279 10.178660 8.674257 9.634583 28 C 6.767279 9.460463 10.077289 9.149288 10.118838 29 C 6.301409 8.708028 8.894176 8.408577 9.369337 30 C 4.984690 7.551996 7.670432 7.023898 7.983277 31 C 8.201375 10.727593 11.344731 10.580457 11.550390 32 H 7.353605 6.849253 5.312878 4.622737 3.684258 33 H 7.406796 7.274156 2.636063 4.949102 4.629904 34 H 2.937769 2.589709 4.464203 2.444255 2.783287 35 H 6.131825 2.693576 4.501117 6.009686 6.344068 36 H 3.746833 5.600245 3.120434 3.330845 4.069392 37 H 2.446240 6.533825 8.120381 5.261266 6.112238 38 H 4.426520 8.121148 9.446595 7.186952 8.107106 39 H 6.781206 9.962553 11.192826 9.467080 10.414493 40 H 7.129271 9.175223 9.048462 9.032858 9.976902 41 H 4.916753 7.105069 6.747021 6.577910 7.510286 42 H 5.281072 6.501223 2.250411 3.355808 3.543343 43 H 4.721241 6.970913 3.798044 2.593359 2.712165 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.185888 1.350671 0.000000 9 N 8.192460 6.626482 6.143226 0.000000 10 N 15.698022 14.238670 13.664830 7.617200 0.000000 11 C 1.354238 1.321239 2.087672 7.827293 15.433464 12 C 1.319978 2.199024 1.342793 7.193361 14.600183 13 C 3.609804 2.430084 1.453919 4.889179 12.326508 14 C 4.486467 2.880750 2.439663 3.775063 11.375421 15 C 4.934549 3.746043 3.279892 3.615635 11.003961 16 C 5.574410 4.251389 4.213254 4.035666 11.158516 17 C 6.172427 5.211342 5.150306 4.823687 11.395124 18 C 6.436879 5.876202 5.513557 5.078581 11.246589 19 C 5.639472 5.326522 4.703846 5.040876 11.478298 20 C 4.723894 4.233001 3.487777 4.552411 11.529582 21 C 5.787403 4.346206 3.763528 2.408531 9.952748 22 C 7.089594 5.401377 5.044120 1.299799 8.874727 23 C 9.188477 7.251509 7.173743 2.306890 7.769135 24 C 9.305866 7.568113 7.248025 1.377288 6.864808 25 C 10.636278 8.980643 8.574177 2.458630 5.389959 26 C 11.809464 10.034545 9.734389 3.739740 4.831926 27 C 13.046617 11.337584 10.969825 4.878116 3.509088 28 C 13.227075 11.690751 11.177350 5.072406 2.596086 29 C 12.199730 10.809099 10.191116 4.224502 3.511079 30 C 10.870100 9.435236 8.851033 2.838962 4.834825 31 C 14.590717 13.100125 12.550103 6.477354 1.157612 32 H 2.149719 2.100818 3.128205 8.587244 16.199892 33 H 2.150172 3.226540 2.130193 7.327867 14.507233 34 H 5.887557 4.241435 4.478798 4.138253 11.253183 35 H 7.485966 6.960739 6.590432 5.458463 10.935086 36 H 6.039360 4.893834 4.043421 2.559213 9.706373 37 H 10.045540 8.026967 8.065922 3.349600 7.732674 38 H 11.842596 9.939724 9.776928 4.093359 5.635995 39 H 13.956352 12.175164 11.872972 5.844344 3.485513 40 H 12.526341 11.292001 10.572934 4.859942 3.488833 41 H 10.094525 8.810793 8.125411 2.462808 5.655029 42 H 3.931541 3.305123 2.068513 4.940585 12.117716 43 H 4.149554 2.779406 2.084637 5.089594 12.393364 11 12 13 14 15 11 C 0.000000 12 C 2.089941 0.000000 13 C 3.479586 2.540079 0.000000 14 C 4.066962 3.616535 1.516420 0.000000 15 C 4.676449 4.121055 2.677144 1.553055 0.000000 16 C 5.084968 5.052628 3.893978 2.587388 1.485554 17 C 5.818161 5.750199 4.987496 3.821169 2.458093 18 C 6.383577 5.879899 5.296543 4.360878 2.818451 19 C 5.804016 4.925481 4.470907 3.850274 2.411084 20 C 4.852976 3.857246 3.146972 2.660954 1.475787 21 C 5.493305 4.794929 2.597009 1.473002 1.573816 22 C 6.621919 6.175709 3.877497 2.617574 2.674756 23 C 8.504894 8.400163 6.078515 4.784725 4.870687 24 C 8.806226 8.377449 6.026150 4.829348 4.735235 25 C 10.208456 9.648520 7.300153 6.183180 5.981303 26 C 11.287502 10.866867 8.476178 7.327378 7.203226 27 C 12.582487 12.059979 9.678826 8.578320 8.383209 28 C 12.899459 12.168090 9.857094 8.844622 8.528439 29 C 11.976188 11.101368 8.873577 7.931214 7.533706 30 C 10.609629 9.796463 7.547498 6.560824 6.197723 31 C 14.300694 13.508018 11.218208 10.242797 9.892351 32 H 1.080182 3.133707 4.461610 4.886377 5.452452 33 H 3.149318 1.080265 2.877211 4.056263 4.413412 34 H 5.162601 5.477416 4.171669 2.768569 2.226983 35 H 7.455772 6.930082 6.315242 5.339877 3.789326 36 H 5.967241 4.896821 2.761733 2.186802 2.209699 37 H 9.274328 9.322541 7.023346 5.725127 5.841820 38 H 11.206996 10.976366 8.572876 7.378642 7.373178 39 H 13.433231 12.999188 10.594071 9.473655 9.324849 40 H 12.412890 11.386635 9.261940 8.416071 7.936769 41 H 9.936224 8.986107 6.835865 5.934065 5.485804 42 H 4.143722 2.666391 1.087470 2.175093 2.893812 43 H 3.891671 3.178662 1.093823 2.118456 3.544389 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417045 1.457055 0.000000 19 C 2.744037 2.358601 1.341324 0.000000 20 C 2.445558 2.739114 2.364167 1.328182 0.000000 21 C 2.637011 3.726091 4.042552 3.613494 2.649809 22 C 3.097468 4.134112 4.642049 4.571641 3.881651 23 C 4.721931 5.567240 6.298824 6.602581 6.140439 24 C 4.844734 5.579284 6.000377 6.180885 5.787922 25 C 6.109226 6.671952 6.904163 7.109121 6.860863 26 C 7.188790 7.741341 8.087612 8.399728 8.168854 27 C 8.398783 8.849432 9.062658 9.375817 9.234530 28 C 8.675169 9.027055 9.014333 9.239444 9.182000 29 C 7.814302 8.138852 7.978479 8.091714 8.048259 30 C 6.498184 6.920156 6.855319 6.943182 6.804779 31 C 10.044039 10.325530 10.229839 10.459396 10.468113 32 H 5.624434 6.287764 6.981529 6.550996 5.704014 33 H 5.514400 6.119434 5.998700 4.877337 3.860781 34 H 1.082869 2.109426 3.402668 3.826432 3.433659 35 H 3.300078 2.196507 1.088147 2.160385 3.330339 36 H 3.479058 4.380040 4.355798 3.681818 2.727953 37 H 5.539053 6.326093 7.147852 7.559105 7.142758 38 H 7.240753 7.868289 8.398509 8.772571 8.478658 39 H 9.265818 9.718639 10.004057 10.373736 10.232423 40 H 8.309712 8.546259 8.204862 8.237476 8.268679 41 H 5.939106 6.334941 6.119359 6.073874 5.937202 42 H 4.303689 5.240187 5.250433 4.226611 2.929215 43 H 4.676740 5.873086 6.280576 5.507614 4.186526 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888235 2.422928 0.000000 24 C 3.612460 2.216373 1.367958 0.000000 25 C 4.863253 3.586570 2.540366 1.474992 0.000000 26 C 6.096659 4.721583 3.025699 2.507502 1.400684 27 C 7.281072 5.973335 4.408640 3.778661 2.421837 28 C 7.448241 6.305878 5.210213 4.268739 2.793875 29 C 6.485278 5.516002 4.953158 3.763723 2.421259 30 C 5.124015 4.129921 3.771597 2.484609 1.400183 31 C 8.829333 7.726953 6.624589 5.707200 4.232348 32 H 6.324203 7.341397 9.051955 9.477346 10.910690 33 H 4.998277 6.448918 8.781612 8.594231 9.768819 34 H 2.970098 3.079346 4.282575 4.706846 6.058656 35 H 4.837289 5.239389 6.648700 6.261113 6.979177 36 H 1.085567 2.128805 4.482894 3.905451 4.935760 37 H 4.930871 3.482094 1.079996 2.211058 2.944125 38 H 6.291634 4.839809 2.726315 2.734086 2.161074 39 H 8.226948 6.869240 5.072847 4.655653 3.406704 40 H 6.948305 6.154771 5.896350 4.634406 3.406192 41 H 4.464999 3.728536 4.034514 2.672441 2.145047 42 H 2.753037 4.145745 6.481573 6.199487 7.340938 43 H 3.075693 4.099449 6.078720 6.108575 7.375728 26 27 28 29 30 26 C 0.000000 27 C 1.385661 0.000000 28 C 2.407971 1.399665 0.000000 29 C 2.788004 2.425376 1.398639 0.000000 30 C 2.414471 2.789694 2.409034 1.386835 0.000000 31 C 3.722640 2.456082 1.438474 2.456978 3.724756 32 H 11.927229 13.250786 13.642159 12.773124 11.395618 33 H 11.045989 12.168937 12.156542 11.015715 9.766467 34 H 6.992544 8.273433 8.721562 8.003340 6.670854 35 H 8.112554 8.971632 8.841840 7.823246 6.825742 36 H 6.254497 7.317532 7.300999 6.214578 4.925006 37 H 2.915606 4.249233 5.284294 5.308998 4.310465 38 H 1.084783 2.134149 3.386606 3.872687 3.402173 39 H 2.150183 1.084158 2.154486 3.405550 3.873815 40 H 3.872264 3.405594 2.153277 1.084293 2.150942 41 H 3.391999 3.873122 3.395843 2.149645 1.083514 42 H 8.599221 9.712133 9.736576 8.651620 7.385951 43 H 8.464776 9.675966 9.927467 9.023859 7.714103 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447730 4.164686 0.000000 34 H 10.120231 5.568084 6.084474 0.000000 35 H 9.972329 8.027446 6.989919 4.185317 0.000000 36 H 8.619997 6.894579 4.867170 3.980559 5.076019 37 H 6.627181 9.741472 9.759445 4.971503 7.439492 38 H 4.588165 11.771720 11.254477 6.884068 8.488877 39 H 2.671707 14.061529 13.147381 9.059959 9.897088 40 H 2.672989 13.255529 11.202614 8.618615 7.984107 41 H 4.603762 10.770559 8.884689 6.262383 6.127584 42 H 11.043845 5.193273 2.569263 4.791075 6.209962 43 H 11.286513 4.795479 3.539427 4.764882 7.280183 36 37 38 39 40 36 H 0.000000 37 H 5.556744 0.000000 38 H 6.604192 2.256724 0.000000 39 H 8.317338 4.704450 2.463048 0.000000 40 H 6.537916 6.330778 4.956913 4.297223 0.000000 41 H 4.120618 4.780242 4.292872 4.957262 2.486897 42 H 2.494093 7.490622 8.827303 10.679398 8.919849 43 H 3.224989 6.962236 8.494023 10.543573 9.465097 41 42 43 41 H 0.000000 42 H 6.569499 0.000000 43 H 7.090002 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253056 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4343686550 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000093 0.000057 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1168 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2423 1998. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002397 0.000000505 0.000000174 2 9 -0.000000667 -0.000002733 0.000000257 3 9 -0.000001715 0.000000684 -0.000000176 4 8 0.000000540 0.000000430 0.000002042 5 1 0.000001718 0.000001014 -0.000001334 6 7 -0.000000426 0.000001210 0.000000728 7 7 0.000000884 0.000001652 -0.000000038 8 7 -0.000000180 0.000001660 -0.000000926 9 7 0.000000560 -0.000000043 -0.000000204 10 7 -0.000000443 -0.000001623 0.000000114 11 6 0.000000216 0.000002208 -0.000001562 12 6 -0.000000998 0.000003789 -0.000000587 13 6 0.000000298 0.000002215 -0.000000109 14 6 0.000000657 0.000000902 -0.000000194 15 6 -0.000001209 0.000000201 0.000000589 16 6 0.000000438 -0.000001431 0.000000092 17 6 -0.000001140 -0.000001305 0.000000227 18 6 -0.000002420 -0.000001249 0.000000192 19 6 -0.000002974 -0.000002139 0.000000357 20 6 -0.000000843 0.000001249 -0.000000689 21 6 -0.000000214 0.000000695 -0.000000516 22 6 0.000000438 0.000000226 -0.000000678 23 6 0.000001166 -0.000001479 0.000001223 24 6 0.000000775 -0.000000870 -0.000000144 25 6 0.000000515 -0.000001264 0.000000197 26 6 0.000001148 -0.000001373 0.000001223 27 6 0.000001263 -0.000002312 -0.000000466 28 6 0.000000014 -0.000000658 0.000000482 29 6 -0.000000442 -0.000000992 -0.000000481 30 6 -0.000000242 0.000000556 0.000000484 31 6 0.000000139 -0.000001741 -0.000000243 32 1 0.000000902 0.000001529 0.000000080 33 1 -0.000001531 0.000002651 -0.000000698 34 1 0.000000619 -0.000001154 0.000000343 35 1 -0.000002552 -0.000002124 0.000000174 36 1 -0.000000612 0.000000982 -0.000000414 37 1 0.000002624 -0.000001357 0.000000263 38 1 0.000002217 -0.000001375 0.000000349 39 1 0.000001741 -0.000001904 0.000000319 40 1 -0.000001404 -0.000000511 -0.000000066 41 1 -0.000001079 -0.000000254 0.000000317 42 1 -0.000000560 0.000002545 -0.000000674 43 1 0.000000381 0.000002985 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003789 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001219 RMS 0.000000305 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 22 DE= -5.46D-12 DEPred=-5.33D-11 R= 1.02D-01 Trust test= 1.02D-01 RLast= 2.00D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00128 0.00217 0.00607 0.01040 0.01090 Eigenvalues --- 0.01427 0.01471 0.01628 0.01772 0.01800 Eigenvalues --- 0.01841 0.01891 0.01958 0.02058 0.02087 Eigenvalues --- 0.02118 0.02147 0.02152 0.02183 0.02191 Eigenvalues --- 0.02206 0.02213 0.02223 0.02383 0.02415 Eigenvalues --- 0.02492 0.02520 0.02544 0.02627 0.02672 Eigenvalues --- 0.03107 0.03304 0.04663 0.05389 0.05823 Eigenvalues --- 0.05952 0.06146 0.06427 0.07247 0.07384 Eigenvalues --- 0.07958 0.09052 0.09192 0.11395 0.12946 Eigenvalues --- 0.13213 0.14768 0.15791 0.15918 0.15945 Eigenvalues --- 0.15991 0.16002 0.16006 0.16017 0.16128 Eigenvalues --- 0.16539 0.17879 0.18537 0.20384 0.21522 Eigenvalues --- 0.21976 0.22180 0.22593 0.22922 0.23584 Eigenvalues --- 0.23764 0.24049 0.24390 0.24705 0.24843 Eigenvalues --- 0.25044 0.25249 0.25880 0.26296 0.28740 Eigenvalues --- 0.29570 0.29688 0.30896 0.31842 0.32489 Eigenvalues --- 0.33272 0.33449 0.34341 0.34655 0.34923 Eigenvalues --- 0.35028 0.35142 0.35292 0.35386 0.35416 Eigenvalues --- 0.35444 0.35480 0.35658 0.35728 0.35908 Eigenvalues --- 0.36022 0.36139 0.37235 0.40093 0.41969 Eigenvalues --- 0.42476 0.43650 0.45744 0.46051 0.46398 Eigenvalues --- 0.47319 0.48016 0.48570 0.49054 0.49497 Eigenvalues --- 0.51382 0.51973 0.52285 0.53396 0.54662 Eigenvalues --- 0.55161 0.56533 0.57984 0.59898 0.61658 Eigenvalues --- 0.64466 0.66712 1.29603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.07157272D-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: 0.69734 0.30266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29611 -0.00000 -0.00000 -0.00000 -0.00000 3.29611 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 -0.00000 0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 -0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 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-0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.944256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578352 5.333663 7.261310 2 9 0 -1.127515 7.968418 3.817405 3 9 0 3.875568 9.622291 3.827634 4 8 0 3.099164 5.642123 4.899180 5 1 0 3.278974 5.389133 3.971800 6 7 0 5.299185 7.394305 0.961998 7 7 0 4.424380 5.993433 2.492943 8 7 0 4.969128 7.070877 3.098481 9 7 0 2.035440 7.549764 8.474669 10 7 0 -0.329117 9.373870 15.482038 11 6 0 4.644339 6.235774 1.212879 12 6 0 5.481487 7.894449 2.169873 13 6 0 4.924535 7.192411 4.546625 14 6 0 3.516947 6.947941 5.055013 15 6 0 2.405363 8.022702 4.909240 16 6 0 1.045695 7.535058 4.562285 17 6 0 0.101543 8.394999 4.137208 18 6 0 0.338416 9.827032 4.264420 19 6 0 1.627505 10.192304 4.201375 20 6 0 2.655273 9.363439 4.345398 21 6 0 3.040045 7.600901 6.286249 22 6 0 2.257447 6.937829 7.349625 23 6 0 0.953205 5.546230 8.843946 24 6 0 1.296789 6.773809 9.340240 25 6 0 0.946975 7.315622 10.666765 26 6 0 0.339230 6.516358 11.643361 27 6 0 0.007351 7.041437 12.881990 28 6 0 0.286483 8.384024 13.162362 29 6 0 0.898727 9.190789 12.197750 30 6 0 1.225311 8.656049 10.960533 31 6 0 -0.054519 8.932884 14.447537 32 1 0 4.320337 5.552487 0.441559 33 1 0 5.958788 8.830823 2.419590 34 1 0 0.815544 6.482141 4.667165 35 1 0 -0.478168 10.461962 4.602234 36 1 0 3.661862 8.394641 6.688464 37 1 0 0.371259 4.765982 9.311859 38 1 0 0.130198 5.471128 11.441981 39 1 0 -0.462014 6.420126 13.636356 40 1 0 1.113214 10.229574 12.422725 41 1 0 1.699648 9.270358 10.204471 42 1 0 5.293346 8.179801 4.814265 43 1 0 5.569279 6.427058 4.988198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111177 0.000000 3 F 5.954801 5.269368 0.000000 4 O 2.826247 4.944361 4.194372 0.000000 5 H 3.703520 5.108199 4.277421 0.977941 0.000000 6 N 7.600801 7.055879 3.899035 4.838558 4.142569 7 N 5.592181 6.039728 3.905279 2.769403 1.965745 8 N 5.643086 6.204151 2.870061 2.963212 2.539206 9 N 2.567542 5.645323 5.410765 4.189836 5.146895 10 N 9.356393 11.776094 12.392184 11.733539 12.703622 11 C 6.840876 6.565052 4.347004 4.040891 3.192596 12 C 6.907591 6.811662 2.883155 4.265859 3.791386 13 C 4.692696 6.145019 2.742553 2.420676 2.508008 14 C 3.351385 4.913662 2.964324 1.379850 1.913076 15 C 3.667030 3.698145 2.426944 2.479641 2.928767 16 C 3.523436 2.337839 3.592274 2.813083 3.152967 17 C 4.616573 1.339712 3.980621 4.140611 4.377060 18 C 5.541583 2.408987 3.569894 5.053525 5.331740 19 C 5.742126 3.561353 2.349124 4.832894 5.084339 20 C 5.089341 4.066244 1.350631 3.788392 4.040258 21 C 2.868389 4.857861 3.290730 2.400890 3.210246 22 C 1.744224 4.999666 4.714772 2.896899 3.853787 23 C 1.714856 5.955040 7.093509 4.491716 5.401082 24 C 2.544651 6.148662 6.719581 4.924661 5.887829 25 C 3.990479 7.186333 7.789166 6.379464 7.346573 26 C 4.704951 8.093541 9.123492 7.339312 8.292501 27 C 6.080838 9.182261 10.178668 8.674252 9.634579 28 C 6.767277 9.460461 10.077301 9.149283 10.118834 29 C 6.301409 8.708044 8.894190 8.408572 9.369333 30 C 4.984691 7.552014 7.670446 7.023894 7.983274 31 C 8.201373 10.727591 11.344744 10.580451 11.550385 32 H 7.353595 6.849245 5.312873 4.622735 3.684254 33 H 7.406794 7.274155 2.636061 4.949104 4.629901 34 H 2.937765 2.589709 4.464202 2.444254 2.783287 35 H 6.131835 2.693579 4.501119 6.009686 6.344065 36 H 3.746832 5.600248 3.120440 3.330844 4.069390 37 H 2.446240 6.533831 8.120384 5.261257 6.112230 38 H 4.426518 8.121112 9.446599 7.186949 8.107103 39 H 6.781203 9.962525 11.192833 9.467076 10.414489 40 H 7.129270 9.175250 9.048479 9.032853 9.976898 41 H 4.916755 7.105104 6.747039 6.577906 7.510283 42 H 5.281071 6.501221 2.250403 3.355810 3.543341 43 H 4.721233 6.970911 3.798037 2.593360 2.712167 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350671 0.000000 9 N 8.192462 6.626481 6.143229 0.000000 10 N 15.698026 14.238668 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827293 15.433464 12 C 1.319978 2.199025 1.342794 7.193365 14.600190 13 C 3.609803 2.430085 1.453919 4.889182 12.326511 14 C 4.486467 2.880750 2.439664 3.775063 11.375421 15 C 4.934552 3.746045 3.279895 3.615633 11.003958 16 C 5.574410 4.251387 4.213254 4.035662 11.158511 17 C 6.172425 5.211338 5.150304 4.823686 11.395123 18 C 6.436876 5.876198 5.513555 5.078586 11.246596 19 C 5.639467 5.326515 4.703841 5.040880 11.478309 20 C 4.723892 4.232998 3.487774 4.552416 11.529590 21 C 5.787404 4.346206 3.763529 2.408532 9.952749 22 C 7.089593 5.401374 5.044120 1.299799 8.874725 23 C 9.188473 7.251502 7.173741 2.306891 7.769134 24 C 9.305865 7.568110 7.248026 1.377289 6.864807 25 C 10.636279 8.980640 8.574179 2.458631 5.389958 26 C 11.809465 10.034543 9.734394 3.739742 4.831925 27 C 13.046618 11.337582 10.969830 4.878117 3.509088 28 C 13.227079 11.690749 11.177353 5.072406 2.596085 29 C 12.199734 10.809097 10.191118 4.224501 3.511078 30 C 10.870104 9.435234 8.851034 2.838960 4.834824 31 C 14.590721 13.100123 12.550106 6.477353 1.157612 32 H 2.149719 2.100818 3.128206 8.587242 16.199889 33 H 2.150171 3.226541 2.130194 7.327875 14.507247 34 H 5.887558 4.241435 4.478799 4.138243 11.253170 35 H 7.485963 6.960735 6.590429 5.458468 10.935095 36 H 6.039363 4.893835 4.043423 2.559218 9.706377 37 H 10.045532 8.026957 8.065917 3.349601 7.732675 38 H 11.842596 9.939722 9.776934 4.093362 5.635994 39 H 13.956354 12.175162 11.872978 5.844345 3.485513 40 H 12.526347 11.292000 10.572935 4.859940 3.488832 41 H 10.094530 8.810792 8.125411 2.462806 5.655026 42 H 3.931539 3.305123 2.068512 4.940593 12.117726 43 H 4.149555 2.779410 2.084638 5.089594 12.393363 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479587 2.540079 0.000000 14 C 4.066963 3.616535 1.516420 0.000000 15 C 4.676452 4.121058 2.677144 1.553055 0.000000 16 C 5.084967 5.052627 3.893977 2.587387 1.485554 17 C 5.818157 5.750196 4.987494 3.821168 2.458094 18 C 6.383573 5.879896 5.296541 4.360878 2.818451 19 C 5.804009 4.925475 4.470902 3.850270 2.411080 20 C 4.852973 3.857243 3.146968 2.660952 1.475787 21 C 5.493306 4.794931 2.597010 1.473002 1.573814 22 C 6.621917 6.175709 3.877497 2.617573 2.674754 23 C 8.504888 8.400162 6.078515 4.784723 4.870687 24 C 8.806223 8.377451 6.026152 4.829347 4.735233 25 C 10.208454 9.648524 7.300156 6.183180 5.981301 26 C 11.287499 10.866873 8.476186 7.327379 7.203220 27 C 12.582484 12.059986 9.678833 8.578321 8.383203 28 C 12.899458 12.168096 9.857098 8.844622 8.528437 29 C 11.976189 11.101374 8.873576 7.931213 7.533708 30 C 10.609630 9.796468 7.547497 6.560823 6.197726 31 C 14.300693 13.508025 11.218212 10.242796 9.892349 32 H 1.080182 3.133708 4.461611 4.886377 5.452454 33 H 3.149318 1.080264 2.877212 4.056265 4.413417 34 H 5.162602 5.477418 4.171669 2.768568 2.226983 35 H 7.455767 6.930078 6.315240 5.339878 3.789326 36 H 5.967243 4.896824 2.761733 2.186802 2.209698 37 H 9.274318 9.322537 7.023343 5.725123 5.841820 38 H 11.206992 10.976373 8.572889 7.378645 7.373169 39 H 13.433228 12.999195 10.594081 9.473657 9.324841 40 H 12.412893 11.386640 9.261936 8.416069 7.936774 41 H 9.936228 8.986111 6.835860 5.934064 5.485813 42 H 4.143721 2.666389 1.087470 2.175094 2.893812 43 H 3.891675 3.178664 1.093822 2.118455 3.544387 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457055 0.000000 19 C 2.744033 2.358598 1.341324 0.000000 20 C 2.445559 2.739116 2.364170 1.328181 0.000000 21 C 2.637010 3.726092 4.042554 3.613494 2.649810 22 C 3.097465 4.134113 4.642053 4.571642 3.881653 23 C 4.721929 5.567243 6.298832 6.602587 6.140444 24 C 4.844729 5.579283 6.000382 6.180891 5.787927 25 C 6.109221 6.671951 6.904169 7.109128 6.860869 26 C 7.188775 7.741326 8.087604 8.399726 8.168855 27 C 8.398769 8.849419 9.062652 9.375818 9.234533 28 C 8.675164 9.027055 9.014341 9.239454 9.182008 29 C 7.814306 8.138865 7.978501 8.091734 8.048272 30 C 6.498190 6.920171 6.855342 6.943203 6.804793 31 C 10.044033 10.325529 10.229847 10.459406 10.468121 32 H 5.624433 6.287759 6.981525 6.550989 5.704012 33 H 5.514402 6.119435 5.998701 4.877335 3.860781 34 H 1.082869 2.109426 3.402668 3.826428 3.433659 35 H 3.300079 2.196509 1.088147 2.160385 3.330341 36 H 3.479059 4.380043 4.355803 3.681822 2.727957 37 H 5.539053 6.326098 7.147862 7.559112 7.142763 38 H 7.240730 7.868262 8.398490 8.772560 8.478654 39 H 9.265799 9.718618 10.004043 10.373731 10.232422 40 H 8.309723 8.546282 8.204894 8.237505 8.268696 41 H 5.939123 6.334972 6.119398 6.073907 5.937222 42 H 4.303688 5.240185 5.250431 4.226606 2.929209 43 H 4.676738 5.873084 6.280573 5.507608 4.186521 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888237 2.422930 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096662 4.721585 3.025697 2.507503 1.400684 27 C 7.281074 5.973335 4.408638 3.778660 2.421837 28 C 7.448242 6.305877 5.210212 4.268738 2.793874 29 C 6.485278 5.516001 4.953159 3.763723 2.421259 30 C 5.124015 4.129921 3.771599 2.484610 1.400184 31 C 8.829333 7.726952 6.624588 5.707199 4.232347 32 H 6.324204 7.341394 9.051946 9.477341 10.910686 33 H 4.998282 6.448922 8.781615 8.594239 9.768828 34 H 2.970094 3.079338 4.282567 4.706835 6.058644 35 H 4.837292 5.239395 6.648712 6.261121 6.979185 36 H 1.085567 2.128806 4.482897 3.905455 4.935765 37 H 4.930872 3.482095 1.079996 2.211059 2.944127 38 H 6.291638 4.839812 2.726310 2.734087 2.161074 39 H 8.226951 6.869241 5.072843 4.655652 3.406704 40 H 6.948304 6.154770 5.896352 4.634406 3.406192 41 H 4.464998 3.728535 4.034518 2.672442 2.145047 42 H 2.753040 4.145749 6.481578 6.199495 7.340948 43 H 3.075690 4.099446 6.078716 6.108574 7.375728 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398639 0.000000 30 C 2.414471 2.789695 2.409034 1.386834 0.000000 31 C 3.722639 2.456081 1.438473 2.456977 3.724754 32 H 11.927222 13.250779 13.642155 12.773123 11.395618 33 H 11.046001 12.168950 12.156555 11.015725 9.766477 34 H 6.992522 8.273412 8.721550 8.003337 6.670852 35 H 8.112546 8.971627 8.841850 7.823272 6.825770 36 H 6.254506 7.317540 7.301004 6.214580 4.925007 37 H 2.915603 4.249231 5.284296 5.309002 4.310470 38 H 1.084783 2.134148 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150941 41 H 3.392000 3.873122 3.395843 2.149644 1.083514 42 H 8.599237 9.712148 9.736587 8.651626 7.385956 43 H 8.464785 9.675974 9.927467 9.023852 7.714094 31 32 33 34 35 31 C 0.000000 32 H 15.057684 0.000000 33 H 13.447743 4.164687 0.000000 34 H 10.120219 5.568085 6.084477 0.000000 35 H 9.972339 8.027441 6.989918 4.185318 0.000000 36 H 8.620001 6.894581 4.867176 3.980556 5.076024 37 H 6.627182 9.741459 9.759446 4.971496 7.439508 38 H 4.588163 11.771710 11.254490 6.884038 8.488856 39 H 2.671707 14.061520 13.147396 9.059933 9.897073 40 H 2.672989 13.255531 11.202624 8.618617 7.984145 41 H 4.603760 10.770562 8.884696 6.262392 6.127631 42 H 11.043855 5.193272 2.569262 4.791075 6.209959 43 H 11.286512 4.795483 3.539428 4.764881 7.280181 36 37 38 39 40 36 H 0.000000 37 H 5.556747 0.000000 38 H 6.604204 2.256714 0.000000 39 H 8.317348 4.704446 2.463046 0.000000 40 H 6.537915 6.330783 4.956913 4.297224 0.000000 41 H 4.120615 4.780249 4.292873 4.957262 2.486896 42 H 2.494097 7.490625 8.827323 10.679416 8.919851 43 H 3.224984 6.962229 8.494040 10.543585 9.465084 41 42 43 41 H 0.000000 42 H 6.569498 0.000000 43 H 7.089986 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253062 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4347175764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000024 -0.000017 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1298. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3023 902. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1298. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2159 398. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001975 -0.000000201 0.000000139 2 9 -0.000000725 -0.000002797 0.000000318 3 9 -0.000001861 0.000001102 -0.000000281 4 8 0.000001205 0.000000458 0.000000522 5 1 0.000001434 0.000000898 -0.000000297 6 7 -0.000000509 0.000002012 -0.000000198 7 7 0.000000772 0.000001668 -0.000000065 8 7 -0.000000238 0.000001913 -0.000000665 9 7 0.000000292 0.000000033 0.000000115 10 7 -0.000000414 -0.000001613 0.000000254 11 6 0.000000447 0.000001985 -0.000000649 12 6 -0.000000807 0.000002758 -0.000000431 13 6 0.000000088 0.000002097 -0.000000108 14 6 0.000000377 0.000001223 -0.000000238 15 6 -0.000000767 -0.000000252 0.000000102 16 6 -0.000000141 -0.000001067 0.000000110 17 6 -0.000000853 -0.000001634 0.000000276 18 6 -0.000002242 -0.000001333 0.000000161 19 6 -0.000002789 -0.000001232 0.000000118 20 6 -0.000001410 0.000000731 -0.000000281 21 6 -0.000000074 0.000000745 -0.000000278 22 6 0.000000458 0.000000026 -0.000000242 23 6 0.000001609 -0.000001044 0.000000552 24 6 0.000000972 -0.000000686 0.000000081 25 6 0.000000631 -0.000000923 0.000000156 26 6 0.000001395 -0.000001340 0.000000545 27 6 0.000001188 -0.000001682 0.000000157 28 6 0.000000074 -0.000001099 0.000000283 29 6 -0.000000613 -0.000000807 -0.000000057 30 6 -0.000000390 -0.000000237 0.000000171 31 6 -0.000000028 -0.000001597 -0.000000074 32 1 0.000000889 0.000001506 -0.000000048 33 1 -0.000001583 0.000002749 -0.000000587 34 1 0.000000655 -0.000001101 0.000000228 35 1 -0.000002503 -0.000002231 0.000000205 36 1 -0.000000632 0.000001140 -0.000000268 37 1 0.000002573 -0.000001321 0.000000293 38 1 0.000002298 -0.000001430 0.000000358 39 1 0.000001800 -0.000001855 0.000000342 40 1 -0.000001466 -0.000000593 -0.000000036 41 1 -0.000001023 -0.000000227 0.000000097 42 1 -0.000000691 0.000002460 -0.000000509 43 1 0.000000627 0.000002793 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002797 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000108 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 23 DE= -7.73D-11 DEPred=-3.94D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 6.93D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00065 0.00222 0.00575 0.01036 0.01105 Eigenvalues --- 0.01418 0.01490 0.01631 0.01766 0.01805 Eigenvalues --- 0.01851 0.01893 0.01961 0.02056 0.02088 Eigenvalues --- 0.02121 0.02146 0.02154 0.02183 0.02195 Eigenvalues --- 0.02207 0.02215 0.02229 0.02387 0.02424 Eigenvalues --- 0.02496 0.02531 0.02543 0.02629 0.02732 Eigenvalues --- 0.03124 0.03311 0.04638 0.05465 0.05850 Eigenvalues --- 0.05971 0.06161 0.06478 0.07289 0.07526 Eigenvalues --- 0.08001 0.09199 0.09218 0.11313 0.12968 Eigenvalues --- 0.13216 0.14862 0.15796 0.15932 0.15969 Eigenvalues --- 0.15991 0.16002 0.16006 0.16041 0.16141 Eigenvalues --- 0.16513 0.17903 0.18613 0.20406 0.21600 Eigenvalues --- 0.21988 0.22198 0.22790 0.22937 0.23637 Eigenvalues --- 0.23784 0.24083 0.24377 0.24701 0.24964 Eigenvalues --- 0.25176 0.25350 0.25900 0.26498 0.28533 Eigenvalues --- 0.29265 0.29779 0.31080 0.31509 0.32795 Eigenvalues --- 0.33293 0.33475 0.34357 0.34693 0.34921 Eigenvalues --- 0.35041 0.35144 0.35281 0.35389 0.35417 Eigenvalues --- 0.35447 0.35510 0.35668 0.35745 0.35897 Eigenvalues --- 0.36044 0.36206 0.37595 0.40745 0.42033 Eigenvalues --- 0.42488 0.43698 0.45756 0.46096 0.46469 Eigenvalues --- 0.47146 0.47967 0.48566 0.49237 0.49656 Eigenvalues --- 0.51457 0.51834 0.52363 0.53650 0.54427 Eigenvalues --- 0.54993 0.56789 0.57829 0.59137 0.63466 Eigenvalues --- 0.64946 0.69118 1.29781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.56668894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37630 0.62370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29611 -0.00000 0.00000 -0.00000 0.00000 3.29611 R2 3.24061 0.00000 -0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 -0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 -0.00000 0.00000 -0.00000 2.49678 R11 2.53751 0.00000 -0.00000 0.00000 -0.00000 2.53751 R12 2.74751 0.00000 -0.00000 0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 -0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 0.00000 2.04140 R18 2.86562 0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05502 0.00000 -0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 -0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 0.00000 -0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78883 -0.00000 -0.00000 0.00000 0.00000 2.78883 R25 2.97408 -0.00000 0.00000 -0.00000 0.00000 2.97408 R26 2.54350 0.00000 -0.00000 0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 0.00000 2.53473 R30 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 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D73 2.71971 -0.00000 0.00000 -0.00000 0.00000 2.71971 D74 -0.25449 0.00000 -0.00000 0.00000 -0.00000 -0.25449 D75 -0.14571 0.00000 -0.00000 0.00000 -0.00000 -0.14572 D76 2.98318 -0.00000 -0.00000 0.00000 -0.00000 2.98317 D77 1.17053 0.00000 -0.00000 0.00000 -0.00000 1.17053 D78 -1.98376 -0.00000 -0.00000 -0.00000 -0.00000 -1.98376 D79 -2.75770 0.00000 -0.00000 0.00000 -0.00000 -2.75770 D80 0.37119 0.00000 -0.00000 0.00000 -0.00000 0.37119 D81 0.01200 -0.00000 0.00000 -0.00000 0.00000 0.01200 D82 -3.13796 0.00000 -0.00000 0.00000 -0.00000 -3.13796 D83 -3.12439 0.00000 0.00000 -0.00000 0.00000 -3.12439 D84 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D85 -3.00632 0.00000 0.00002 0.00000 0.00002 -3.00630 D86 0.13595 0.00000 0.00002 0.00000 0.00002 0.13597 D87 0.14398 0.00000 0.00002 -0.00000 0.00002 0.14400 D88 -2.99693 0.00000 0.00002 -0.00000 0.00002 -2.99691 D89 -3.13339 -0.00000 0.00000 -0.00000 0.00000 -3.13339 D90 0.01859 0.00000 0.00000 -0.00000 0.00000 0.01859 D91 0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 -0.00000 0.00000 -3.12368 D93 3.13488 -0.00000 -0.00000 0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13672 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 0.00000 -0.00000 3.12749 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 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=-1.752253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578347 5.333667 7.261307 2 9 0 -1.127515 7.968429 3.817408 3 9 0 3.875572 9.622289 3.827631 4 8 0 3.099161 5.642123 4.899181 5 1 0 3.278969 5.389133 3.971801 6 7 0 5.299188 7.394299 0.961998 7 7 0 4.424377 5.993431 2.492943 8 7 0 4.969127 7.070874 3.098481 9 7 0 2.035441 7.549765 8.474669 10 7 0 -0.329118 9.373867 15.482039 11 6 0 4.644339 6.235770 1.212879 12 6 0 5.481490 7.894444 2.169873 13 6 0 4.924535 7.192408 4.546625 14 6 0 3.516946 6.947940 5.055013 15 6 0 2.405365 8.022703 4.909238 16 6 0 1.045696 7.535062 4.562283 17 6 0 0.101544 8.395006 4.137211 18 6 0 0.338422 9.827038 4.264426 19 6 0 1.627511 10.192308 4.201378 20 6 0 2.655277 9.363440 4.345398 21 6 0 3.040045 7.600902 6.286249 22 6 0 2.257445 6.937831 7.349624 23 6 0 0.953200 5.546233 8.843943 24 6 0 1.296787 6.773811 9.340238 25 6 0 0.946974 7.315622 10.666765 26 6 0 0.339248 6.516352 11.643367 27 6 0 0.007367 7.041430 12.881996 28 6 0 0.286482 8.384022 13.162361 29 6 0 0.898709 9.190793 12.197744 30 6 0 1.225293 8.656054 10.960527 31 6 0 -0.054521 8.932882 14.447537 32 1 0 4.320336 5.552484 0.441559 33 1 0 5.958794 8.830816 2.419590 34 1 0 0.815543 6.482144 4.667161 35 1 0 -0.478161 10.461969 4.602243 36 1 0 3.661863 8.394641 6.688463 37 1 0 0.371250 4.765987 9.311855 38 1 0 0.130231 5.471118 11.441991 39 1 0 -0.461983 6.420115 13.636367 40 1 0 1.113182 10.229582 12.422714 41 1 0 1.699617 9.270368 10.204459 42 1 0 5.293348 8.179797 4.814264 43 1 0 5.569278 6.427054 4.988199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111174 0.000000 3 F 5.954800 5.269367 0.000000 4 O 2.826245 4.944363 4.194372 0.000000 5 H 3.703518 5.108200 4.277420 0.977941 0.000000 6 N 7.600800 7.055885 3.899036 4.838559 4.142570 7 N 5.592179 6.039730 3.905277 2.769403 1.965745 8 N 5.643084 6.204152 2.870060 2.963212 2.539207 9 N 2.567542 5.645321 5.410767 4.189835 5.146894 10 N 9.356392 11.776090 12.392188 11.733537 12.703620 11 C 6.840875 6.565057 4.347004 4.040892 3.192597 12 C 6.907590 6.811666 2.883155 4.265860 3.791387 13 C 4.692696 6.145021 2.742553 2.420676 2.508009 14 C 3.351385 4.913663 2.964324 1.379851 1.913076 15 C 3.667029 3.698145 2.426944 2.479640 2.928765 16 C 3.523434 2.337839 3.592273 2.813084 3.152965 17 C 4.616570 1.339712 3.980621 4.140612 4.377061 18 C 5.541578 2.408987 3.569894 5.053524 5.331739 19 C 5.742123 3.561353 2.349124 4.832894 5.084339 20 C 5.089339 4.066244 1.350631 3.788392 4.040257 21 C 2.868389 4.857860 3.290731 2.400889 3.210245 22 C 1.744224 4.999664 4.714772 2.896898 3.853786 23 C 1.714856 5.955037 7.093509 4.491714 5.401079 24 C 2.544651 6.148659 6.719583 4.924659 5.887827 25 C 3.990479 7.186331 7.789168 6.379462 7.346571 26 C 4.704951 8.093550 9.123495 7.339308 8.292498 27 C 6.080837 9.182268 10.178672 8.674249 9.634576 28 C 6.767276 9.460457 10.077304 9.149281 10.118831 29 C 6.301408 8.708029 8.894193 8.408571 9.369333 30 C 4.984690 7.551998 7.670449 7.023894 7.983273 31 C 8.201372 10.727587 11.344748 10.580449 11.550383 32 H 7.353594 6.849250 5.312873 4.622737 3.684255 33 H 7.406793 7.274158 2.636062 4.949104 4.629902 34 H 2.937764 2.589710 4.464201 2.444255 2.783284 35 H 6.131829 2.693579 4.501119 6.009686 6.344064 36 H 3.746832 5.600246 3.120441 3.330844 4.069390 37 H 2.446240 6.533826 8.120385 5.261255 6.112228 38 H 4.426517 8.121130 9.446601 7.186944 8.107097 39 H 6.781203 9.962538 11.192837 9.467072 10.414485 40 H 7.129269 9.175229 9.048483 9.032853 9.976899 41 H 4.916754 7.105078 6.747041 6.577908 7.510284 42 H 5.281071 6.501222 2.250404 3.355810 3.543342 43 H 4.721233 6.970912 3.798037 2.593360 2.712168 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350671 0.000000 9 N 8.192463 6.626480 6.143228 0.000000 10 N 15.698028 14.238668 13.664834 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827293 15.433464 12 C 1.319978 2.199025 1.342794 7.193366 14.600192 13 C 3.609803 2.430085 1.453919 4.889182 12.326512 14 C 4.486468 2.880750 2.439664 3.775063 11.375421 15 C 4.934553 3.746043 3.279893 3.615634 11.003960 16 C 5.574412 4.251386 4.213253 4.035663 11.158511 17 C 6.172430 5.211340 5.150306 4.823685 11.395120 18 C 6.436882 5.876200 5.513556 5.078582 11.246591 19 C 5.639472 5.326516 4.703842 5.040879 11.478308 20 C 4.723894 4.232997 3.487774 4.552416 11.529592 21 C 5.787405 4.346206 3.763529 2.408532 9.952749 22 C 7.089593 5.401373 5.044119 1.299799 8.874725 23 C 9.188472 7.251500 7.173740 2.306891 7.769133 24 C 9.305866 7.568108 7.248025 1.377289 6.864806 25 C 10.636280 8.980639 8.574178 2.458631 5.389958 26 C 11.809464 10.034540 9.734390 3.739740 4.831925 27 C 13.046618 11.337579 10.969827 4.878116 3.509089 28 C 13.227080 11.690748 11.177353 5.072406 2.596085 29 C 12.199737 10.809099 10.191121 4.224502 3.511078 30 C 10.870107 9.435236 8.851037 2.838962 4.834823 31 C 14.590723 13.100122 12.550107 6.477353 1.157612 32 H 2.149719 2.100818 3.128206 8.587243 16.199889 33 H 2.150171 3.226541 2.130195 7.327876 14.507249 34 H 5.887558 4.241433 4.478797 4.138246 11.253172 35 H 7.485970 6.960737 6.590430 5.458462 10.935087 36 H 6.039364 4.893835 4.043423 2.559218 9.706378 37 H 10.045532 8.026956 8.065916 3.349601 7.732673 38 H 11.842593 9.939717 9.776927 4.093360 5.635994 39 H 13.956352 12.175158 11.872973 5.844344 3.485514 40 H 12.526351 11.292003 10.572940 4.859942 3.488831 41 H 10.094535 8.810795 8.125417 2.462809 5.655026 42 H 3.931538 3.305123 2.068512 4.940594 12.117728 43 H 4.149554 2.779411 2.084639 5.089593 12.393363 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479587 2.540079 0.000000 14 C 4.066963 3.616536 1.516420 0.000000 15 C 4.676452 4.121058 2.677144 1.553054 0.000000 16 C 5.084968 5.052628 3.893977 2.587387 1.485554 17 C 5.818161 5.750199 4.987495 3.821168 2.458093 18 C 6.383578 5.879900 5.296541 4.360877 2.818450 19 C 5.804013 4.925479 4.470901 3.850270 2.411080 20 C 4.852974 3.857245 3.146967 2.660952 1.475787 21 C 5.493307 4.794931 2.597010 1.473002 1.573815 22 C 6.621917 6.175709 3.877497 2.617572 2.674754 23 C 8.504887 8.400161 6.078515 4.784723 4.870686 24 C 8.806222 8.377451 6.026152 4.829346 4.735234 25 C 10.208454 9.648525 7.300156 6.183179 5.981302 26 C 11.287498 10.866870 8.476182 7.327377 7.203223 27 C 12.582483 12.059984 9.678830 8.578319 8.383207 28 C 12.899458 12.168097 9.857099 8.844622 8.528438 29 C 11.976191 11.101378 8.873581 7.931214 7.533708 30 C 10.609631 9.796471 7.547502 6.560825 6.197725 31 C 14.300694 13.508027 11.218213 10.242796 9.892351 32 H 1.080182 3.133708 4.461612 4.886378 5.452454 33 H 3.149319 1.080264 2.877212 4.056266 4.413417 34 H 5.162600 5.477417 4.171669 2.768569 2.226983 35 H 7.455773 6.930083 6.315239 5.339876 3.789325 36 H 5.967244 4.896825 2.761734 2.186802 2.209698 37 H 9.274317 9.322537 7.023343 5.725123 5.841819 38 H 11.206989 10.976368 8.572880 7.378641 7.373173 39 H 13.433226 12.999192 10.594075 9.473654 9.324846 40 H 12.412896 11.386646 9.261944 8.416072 7.936773 41 H 9.936231 8.986117 6.835869 5.934067 5.485810 42 H 4.143721 2.666388 1.087470 2.175094 2.893812 43 H 3.891675 3.178663 1.093822 2.118455 3.544387 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417045 1.457055 0.000000 19 C 2.744033 2.358599 1.341324 0.000000 20 C 2.445559 2.739116 2.364170 1.328181 0.000000 21 C 2.637010 3.726090 4.042551 3.613491 2.649809 22 C 3.097465 4.134110 4.642049 4.571640 3.881652 23 C 4.721928 5.567239 6.298827 6.602584 6.140443 24 C 4.844730 5.579281 6.000378 6.180889 5.787928 25 C 6.109222 6.671949 6.904165 7.109126 6.860870 26 C 7.188782 7.741332 8.087609 8.399731 8.168859 27 C 8.398775 8.849424 9.062655 9.375821 9.234536 28 C 8.675165 9.027052 9.014336 9.239452 9.182009 29 C 7.814301 8.138854 7.978487 8.091727 8.048271 30 C 6.498184 6.920159 6.855327 6.943194 6.804791 31 C 10.044034 10.325526 10.229842 10.459405 10.468123 32 H 5.624434 6.287764 6.981530 6.550993 5.704013 33 H 5.514403 6.119438 5.998704 4.877339 3.860783 34 H 1.082869 2.109426 3.402668 3.826429 3.433659 35 H 3.300079 2.196509 1.088147 2.160385 3.330340 36 H 3.479058 4.380041 4.355798 3.681818 2.727955 37 H 5.539051 6.326094 7.147856 7.559109 7.142762 38 H 7.240741 7.868276 8.398501 8.772569 8.478659 39 H 9.265808 9.718628 10.004052 10.373738 10.232428 40 H 8.309715 8.546265 8.204874 8.237493 8.268693 41 H 5.939112 6.334951 6.119373 6.073891 5.937217 42 H 4.303688 5.240185 5.250430 4.226605 2.929209 43 H 4.676738 5.873085 6.280573 5.507608 4.186521 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888237 2.422930 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096661 4.721584 3.025697 2.507502 1.400684 27 C 7.281073 5.973335 4.408638 3.778660 2.421837 28 C 7.448242 6.305877 5.210211 4.268738 2.793874 29 C 6.485279 5.516001 4.953157 3.763723 2.421259 30 C 5.124016 4.129921 3.771597 2.484610 1.400184 31 C 8.829333 7.726952 6.624587 5.707199 4.232347 32 H 6.324204 7.341394 9.051945 9.477341 10.910686 33 H 4.998283 6.448923 8.781615 8.594239 9.768830 34 H 2.970096 3.079340 4.282567 4.706837 6.058647 35 H 4.837287 5.239388 6.648704 6.261114 6.979178 36 H 1.085567 2.128807 4.482898 3.905456 4.935766 37 H 4.930872 3.482095 1.079996 2.211058 2.944126 38 H 6.291636 4.839810 2.726312 2.734086 2.161074 39 H 8.226949 6.869240 5.072843 4.655652 3.406704 40 H 6.948306 6.154771 5.896350 4.634406 3.406192 41 H 4.465001 3.728537 4.034516 2.672442 2.145048 42 H 2.753041 4.145749 6.481579 6.199495 7.340949 43 H 3.075691 4.099446 6.078716 6.108573 7.375728 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398639 0.000000 30 C 2.414471 2.789695 2.409034 1.386834 0.000000 31 C 3.722639 2.456081 1.438473 2.456977 3.724754 32 H 11.927221 13.250779 13.642155 12.773124 11.395619 33 H 11.045999 12.168949 12.156557 11.015731 9.766482 34 H 6.992530 8.273419 8.721552 8.003334 6.670849 35 H 8.112550 8.971629 8.841842 7.823253 6.825749 36 H 6.254503 7.317538 7.301005 6.214584 4.925011 37 H 2.915604 4.249231 5.284294 5.309000 4.310467 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150941 41 H 3.392000 3.873122 3.395843 2.149644 1.083514 42 H 8.599233 9.712146 9.736588 8.651632 7.385962 43 H 8.464777 9.675967 9.927467 9.023858 7.714101 31 32 33 34 35 31 C 0.000000 32 H 15.057685 0.000000 33 H 13.447746 4.164687 0.000000 34 H 10.120221 5.568084 6.084477 0.000000 35 H 9.972331 8.027447 6.989922 4.185318 0.000000 36 H 8.620002 6.894582 4.867177 3.980557 5.076017 37 H 6.627180 9.741458 9.759446 4.971496 7.439499 38 H 4.588164 11.771708 11.254485 6.884050 8.488868 39 H 2.671707 14.061519 13.147393 9.059943 9.897082 40 H 2.672989 13.255533 11.202632 8.618612 7.984118 41 H 4.603760 10.770564 8.884704 6.262383 6.127597 42 H 11.043857 5.193273 2.569262 4.791075 6.209958 43 H 11.286512 4.795483 3.539427 4.764881 7.280179 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604199 2.256719 0.000000 39 H 8.317345 4.704447 2.463047 0.000000 40 H 6.537921 6.330780 4.956913 4.297224 0.000000 41 H 4.120623 4.780246 4.292873 4.957262 2.486896 42 H 2.494098 7.490626 8.827315 10.679411 8.919860 43 H 3.224985 6.962230 8.494026 10.543575 9.465095 41 42 43 41 H 0.000000 42 H 6.569509 0.000000 43 H 7.089999 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253063 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4348690390 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000015 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1171 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2930 1774. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001919 -0.000000262 0.000000151 2 9 -0.000000679 -0.000002774 0.000000343 3 9 -0.000001937 0.000001141 -0.000000273 4 8 0.000001266 0.000000474 0.000000361 5 1 0.000001450 0.000000883 -0.000000226 6 7 -0.000000556 0.000002051 -0.000000303 7 7 0.000000802 0.000001634 0.000000034 8 7 -0.000000208 0.000001811 -0.000000621 9 7 0.000000205 0.000000144 0.000000071 10 7 -0.000000436 -0.000001608 0.000000300 11 6 0.000000543 0.000002198 -0.000000620 12 6 -0.000000845 0.000002654 -0.000000578 13 6 0.000000078 0.000002124 -0.000000142 14 6 0.000000391 0.000001027 -0.000000165 15 6 -0.000000827 -0.000000007 0.000000211 16 6 -0.000000084 -0.000001126 0.000000158 17 6 -0.000000932 -0.000001711 0.000000215 18 6 -0.000002287 -0.000001141 0.000000102 19 6 -0.000002729 -0.000001424 0.000000165 20 6 -0.000001386 0.000000769 -0.000000329 21 6 -0.000000026 0.000000829 -0.000000304 22 6 0.000000449 -0.000000063 -0.000000178 23 6 0.000001627 -0.000001101 0.000000537 24 6 0.000001053 -0.000000671 0.000000058 25 6 0.000000641 -0.000000916 0.000000120 26 6 0.000001289 -0.000001386 0.000000642 27 6 0.000001157 -0.000001594 0.000000151 28 6 0.000000048 -0.000001018 0.000000419 29 6 -0.000000633 -0.000000878 0.000000062 30 6 -0.000000322 -0.000000142 0.000000237 31 6 0.000000059 -0.000001689 -0.000000339 32 1 0.000000888 0.000001501 -0.000000006 33 1 -0.000001568 0.000002732 -0.000000577 34 1 0.000000633 -0.000001072 0.000000229 35 1 -0.000002511 -0.000002254 0.000000186 36 1 -0.000000665 0.000001084 -0.000000268 37 1 0.000002600 -0.000001310 0.000000274 38 1 0.000002260 -0.000001386 0.000000330 39 1 0.000001775 -0.000001824 0.000000292 40 1 -0.000001428 -0.000000656 -0.000000043 41 1 -0.000000981 -0.000000260 0.000000100 42 1 -0.000000714 0.000002425 -0.000000496 43 1 0.000000621 0.000002793 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002793 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000562 RMS 0.000000114 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 24 DE= 7.73D-12 DEPred=-1.75D-11 R=-4.41D-01 Trust test=-4.41D-01 RLast= 4.20D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00092 0.00209 0.00590 0.01045 0.01088 Eigenvalues --- 0.01389 0.01472 0.01621 0.01761 0.01801 Eigenvalues --- 0.01835 0.01882 0.01965 0.02046 0.02087 Eigenvalues --- 0.02119 0.02147 0.02153 0.02185 0.02194 Eigenvalues --- 0.02207 0.02216 0.02226 0.02391 0.02423 Eigenvalues --- 0.02495 0.02529 0.02540 0.02631 0.02675 Eigenvalues --- 0.03149 0.03314 0.04722 0.05499 0.05829 Eigenvalues --- 0.05876 0.06138 0.06489 0.07294 0.07431 Eigenvalues --- 0.08029 0.09139 0.09208 0.11193 0.12961 Eigenvalues --- 0.13208 0.14302 0.15795 0.15929 0.15955 Eigenvalues --- 0.15989 0.16002 0.16006 0.16032 0.16132 Eigenvalues --- 0.16526 0.17640 0.17904 0.20352 0.21482 Eigenvalues --- 0.21992 0.22236 0.22668 0.22939 0.23615 Eigenvalues --- 0.23789 0.24054 0.24348 0.24610 0.24900 Eigenvalues --- 0.25076 0.25238 0.25917 0.26609 0.27794 Eigenvalues --- 0.29212 0.29790 0.30710 0.31214 0.32888 Eigenvalues --- 0.33298 0.33517 0.34338 0.34709 0.34931 Eigenvalues --- 0.35056 0.35152 0.35272 0.35388 0.35416 Eigenvalues --- 0.35449 0.35547 0.35654 0.35775 0.35892 Eigenvalues --- 0.36098 0.36239 0.37802 0.40880 0.42158 Eigenvalues --- 0.42502 0.43556 0.45759 0.46004 0.46326 Eigenvalues --- 0.46776 0.47940 0.48515 0.48978 0.49606 Eigenvalues --- 0.51314 0.51520 0.52296 0.52702 0.53772 Eigenvalues --- 0.54965 0.56311 0.56813 0.58886 0.62471 Eigenvalues --- 0.64699 0.68865 1.29761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.06246535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70278 0.29722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29611 -0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 -0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 -0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 -0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 -0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 0.00000 0.00000 2.80729 R24 2.78883 -0.00000 -0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 -0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 -0.00000 0.00000 2.58506 R35 2.04090 -0.00000 -0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 -0.00000 0.00000 0.00000 2.04994 R41 2.64498 0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 -0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 A1 1.55200 0.00000 -0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 -0.00000 -0.00000 0.00000 0.00000 1.79405 A4 1.79353 -0.00000 -0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A7 2.27738 -0.00000 0.00000 -0.00000 -0.00000 2.27738 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 0.00000 0.00000 -0.00000 -0.00000 2.00082 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 0.00000 0.00000 2.12451 A12 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 -0.00000 -0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 -0.00000 0.00000 0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 -0.00000 0.00000 0.00000 1.90237 A18 1.95916 -0.00000 -0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 -0.00000 -0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 -0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 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0.00000 -0.00000 -0.00000 2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 0.00000 -0.00000 0.00000 -0.00000 2.07858 A61 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 0.00000 -0.00000 0.00000 -0.00000 2.07706 A64 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 0.00000 -0.00000 0.00000 0.00000 2.09055 A67 2.09722 0.00000 -0.00000 0.00000 0.00000 2.09722 A68 2.09173 -0.00000 -0.00000 0.00000 0.00000 2.09173 A69 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 0.00000 -0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 -0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A74 2.07532 0.00000 -0.00000 0.00000 0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 -0.00000 -0.00000 0.00000 0.00000 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D54 3.08564 -0.00000 -0.00000 0.00001 0.00000 3.08565 D55 -2.44256 -0.00000 -0.00000 0.00001 0.00000 -2.44256 D56 0.53888 -0.00000 -0.00000 0.00000 0.00000 0.53888 D57 1.27785 -0.00000 -0.00000 0.00001 0.00001 1.27785 D58 -2.02389 -0.00000 -0.00000 0.00001 0.00001 -2.02389 D59 -0.19088 -0.00000 -0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 -0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 -0.00000 -0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 -0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 -0.00000 0.00000 0.00000 -2.82167 D68 0.53947 0.00000 -0.00000 0.00000 0.00000 0.53947 D69 0.51686 -0.00000 -0.00000 0.00000 0.00000 0.51686 D70 -2.40518 0.00000 -0.00000 0.00000 0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71971 -0.00000 -0.00000 -0.00000 -0.00000 2.71971 D74 -0.25449 0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 -0.00000 0.00000 -0.00000 -0.00000 -0.14572 D76 2.98317 -0.00000 0.00000 -0.00000 -0.00000 2.98317 D77 1.17053 -0.00000 0.00000 -0.00000 -0.00000 1.17053 D78 -1.98376 -0.00000 0.00000 -0.00000 -0.00000 -1.98377 D79 -2.75770 -0.00000 0.00000 -0.00000 -0.00000 -2.75770 D80 0.37119 -0.00000 0.00000 -0.00000 -0.00000 0.37119 D81 0.01200 0.00000 -0.00000 0.00000 0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12439 0.00000 -0.00000 0.00000 -0.00000 -3.12439 D84 0.00884 -0.00000 -0.00000 -0.00000 -0.00000 0.00884 D85 -3.00630 -0.00000 -0.00001 -0.00000 -0.00001 -3.00631 D86 0.13597 -0.00000 -0.00001 -0.00000 -0.00001 0.13596 D87 0.14400 -0.00000 -0.00001 -0.00000 -0.00001 0.14399 D88 -2.99691 -0.00000 -0.00001 -0.00000 -0.00001 -2.99692 D89 -3.13339 -0.00000 -0.00000 -0.00000 -0.00000 -3.13339 D90 0.01859 -0.00000 -0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12368 -0.00000 -0.00000 -0.00000 -0.00000 -3.12368 D93 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 -0.00000 0.00000 3.13672 D97 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D99 3.12749 -0.00000 0.00000 -0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.653116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578342 5.333669 7.261305 2 9 0 -1.127519 7.968423 3.817411 3 9 0 3.875564 9.622288 3.827622 4 8 0 3.099165 5.642122 4.899182 5 1 0 3.278973 5.389134 3.971801 6 7 0 5.299198 7.394297 0.961998 7 7 0 4.424382 5.993432 2.492943 8 7 0 4.969129 7.070876 3.098481 9 7 0 2.035438 7.549766 8.474668 10 7 0 -0.329109 9.373866 15.482041 11 6 0 4.644348 6.235768 1.212879 12 6 0 5.481495 7.894444 2.169873 13 6 0 4.924535 7.192414 4.546625 14 6 0 3.516946 6.947942 5.055012 15 6 0 2.405363 8.022701 4.909236 16 6 0 1.045694 7.535058 4.562282 17 6 0 0.101540 8.395001 4.137214 18 6 0 0.338415 9.827033 4.264432 19 6 0 1.627504 10.192303 4.201381 20 6 0 2.655272 9.363438 4.345395 21 6 0 3.040042 7.600903 6.286247 22 6 0 2.257443 6.937832 7.349622 23 6 0 0.953195 5.546235 8.843941 24 6 0 1.296784 6.773812 9.340237 25 6 0 0.946973 7.315623 10.666764 26 6 0 0.339237 6.516356 11.643363 27 6 0 0.007359 7.041434 12.881993 28 6 0 0.286485 8.384022 13.162362 29 6 0 0.898721 9.190791 12.197748 30 6 0 1.225303 8.656052 10.960530 31 6 0 -0.054514 8.932881 14.447538 32 1 0 4.320348 5.552480 0.441559 33 1 0 5.958797 8.830817 2.419590 34 1 0 0.815544 6.482140 4.667157 35 1 0 -0.478166 10.461963 4.602255 36 1 0 3.661859 8.394643 6.688462 37 1 0 0.371244 4.765989 9.311853 38 1 0 0.130211 5.471124 11.441984 39 1 0 -0.461999 6.420121 13.636361 40 1 0 1.113204 10.229576 12.422721 41 1 0 1.699633 9.270364 10.204465 42 1 0 5.293343 8.179805 4.814261 43 1 0 5.569280 6.427064 4.988202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111166 0.000000 3 F 5.954802 5.269366 0.000000 4 O 2.826247 4.944366 4.194372 0.000000 5 H 3.703520 5.108204 4.277418 0.977941 0.000000 6 N 7.600804 7.055898 3.899036 4.838561 4.142572 7 N 5.592182 6.039736 3.905274 2.769405 1.965746 8 N 5.643087 6.204158 2.870059 2.963212 2.539207 9 N 2.567542 5.645318 5.410771 4.189835 5.146894 10 N 9.356391 11.776090 12.392194 11.733537 12.703620 11 C 6.840879 6.565068 4.347002 4.040894 3.192599 12 C 6.907594 6.811675 2.883157 4.265861 3.791388 13 C 4.692699 6.145022 2.742553 2.420676 2.508010 14 C 3.351386 4.913664 2.964325 1.379851 1.913076 15 C 3.667026 3.698146 2.426945 2.479640 2.928763 16 C 3.523429 2.337839 3.592273 2.813086 3.152966 17 C 4.616562 1.339712 3.980621 4.140615 4.377063 18 C 5.541569 2.408988 3.569895 5.053526 5.331742 19 C 5.742114 3.561352 2.349125 4.832893 5.084338 20 C 5.089337 4.066245 1.350631 3.788392 4.040257 21 C 2.868389 4.857859 3.290734 2.400889 3.210245 22 C 1.744224 4.999660 4.714776 2.896898 3.853786 23 C 1.714856 5.955029 7.093512 4.491716 5.401081 24 C 2.544650 6.148654 6.719587 4.924660 5.887828 25 C 3.990479 7.186327 7.789173 6.379463 7.346572 26 C 4.704951 8.093540 9.123499 7.339310 8.292499 27 C 6.080837 9.182260 10.178676 8.674250 9.634577 28 C 6.767276 9.460456 10.077309 9.149281 10.118832 29 C 6.301408 8.708035 8.894200 8.408571 9.369333 30 C 4.984690 7.552003 7.670455 7.023893 7.983273 31 C 8.201372 10.727587 11.344753 10.580449 11.550383 32 H 7.353598 6.849263 5.312871 4.622739 3.684257 33 H 7.406797 7.274167 2.636066 4.949106 4.629903 34 H 2.937762 2.589710 4.464199 2.444256 2.783283 35 H 6.131817 2.693582 4.501119 6.009686 6.344065 36 H 3.746833 5.600244 3.120446 3.330844 4.069390 37 H 2.446240 6.533816 8.120387 5.261257 6.112229 38 H 4.426517 8.121114 9.446605 7.186946 8.107099 39 H 6.781203 9.962526 11.192841 9.467073 10.414486 40 H 7.129269 9.175239 9.048490 9.032853 9.976898 41 H 4.916754 7.105090 6.747048 6.577907 7.510284 42 H 5.281074 6.501220 2.250403 3.355810 3.543342 43 H 4.721239 6.970915 3.798036 2.593362 2.712171 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192466 6.626482 6.143230 0.000000 10 N 15.698031 14.238668 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433467 12 C 1.319978 2.199025 1.342794 7.193368 14.600192 13 C 3.609803 2.430086 1.453920 4.889182 12.326509 14 C 4.486470 2.880751 2.439665 3.775064 11.375420 15 C 4.934558 3.746043 3.279894 3.615635 11.003962 16 C 5.574420 4.251389 4.213256 4.035663 11.158514 17 C 6.172443 5.211345 5.150311 4.823680 11.395119 18 C 6.436897 5.876206 5.513562 5.078575 11.246586 19 C 5.639483 5.326519 4.703845 5.040873 11.478304 20 C 4.723900 4.232998 3.487775 4.552417 11.529593 21 C 5.787409 4.346207 3.763531 2.408533 9.952748 22 C 7.089596 5.401375 5.044121 1.299799 8.874725 23 C 9.188476 7.251503 7.173742 2.306891 7.769133 24 C 9.305869 7.568111 7.248027 1.377289 6.864806 25 C 10.636284 8.980641 8.574180 2.458631 5.389957 26 C 11.809468 10.034542 9.734393 3.739741 4.831925 27 C 13.046622 11.337581 10.969829 4.878116 3.509088 28 C 13.227083 11.690749 11.177353 5.072406 2.596085 29 C 12.199740 10.809099 10.191120 4.224502 3.511077 30 C 10.870110 9.435236 8.851037 2.838961 4.834823 31 C 14.590725 13.100123 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128206 8.587246 16.199893 33 H 2.150171 3.226541 2.130195 7.327879 14.507250 34 H 5.887562 4.241433 4.478798 4.138249 11.253178 35 H 7.485985 6.960743 6.590435 5.458451 10.935077 36 H 6.039367 4.893836 4.043424 2.559218 9.706376 37 H 10.045536 8.026959 8.065919 3.349602 7.732674 38 H 11.842598 9.939720 9.776931 4.093361 5.635994 39 H 13.956356 12.175161 11.872976 5.844345 3.485514 40 H 12.526353 11.292002 10.572938 4.859941 3.488831 41 H 10.094538 8.810795 8.125415 2.462808 5.655025 42 H 3.931537 3.305123 2.068512 4.940594 12.117726 43 H 4.149554 2.779414 2.084639 5.089592 12.393357 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616538 1.516420 0.000000 15 C 4.676455 4.121062 2.677142 1.553053 0.000000 16 C 5.084974 5.052634 3.893977 2.587388 1.485555 17 C 5.818172 5.750209 4.987496 3.821169 2.458094 18 C 6.383590 5.879911 5.296541 4.360877 2.818450 19 C 5.804020 4.925487 4.470899 3.850267 2.411078 20 C 4.852978 3.857250 3.146966 2.660951 1.475788 21 C 5.493310 4.794934 2.597010 1.473003 1.573814 22 C 6.621920 6.175712 3.877498 2.617573 2.674753 23 C 8.504891 8.400165 6.078517 4.784725 4.870685 24 C 8.806226 8.377454 6.026153 4.829348 4.735234 25 C 10.208457 9.648527 7.300156 6.183180 5.981303 26 C 11.287502 10.866874 8.476184 7.327378 7.203222 27 C 12.582487 12.059988 9.678831 8.578320 8.383207 28 C 12.899461 12.168099 9.857097 8.844622 8.528440 29 C 11.976194 11.101378 8.873577 7.931214 7.533711 30 C 10.609634 9.796472 7.547499 6.560825 6.197728 31 C 14.300696 13.508028 11.218210 10.242796 9.892352 32 H 1.080182 3.133708 4.461613 4.886380 5.452458 33 H 3.149319 1.080264 2.877211 4.056268 4.413422 34 H 5.162603 5.477420 4.171669 2.768569 2.226983 35 H 7.455785 6.930093 6.315237 5.339874 3.789324 36 H 5.967246 4.896827 2.761734 2.186802 2.209698 37 H 9.274321 9.322541 7.023346 5.725125 5.841818 38 H 11.206993 10.976373 8.572885 7.378644 7.373171 39 H 13.433229 12.999196 10.594078 9.473656 9.324845 40 H 12.412898 11.386646 9.261938 8.416071 7.936777 41 H 9.936233 8.986117 6.835863 5.934066 5.485815 42 H 4.143721 2.666387 1.087470 2.175094 2.893810 43 H 3.891677 3.178661 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744030 2.358597 1.341323 0.000000 20 C 2.445559 2.739117 2.364171 1.328181 0.000000 21 C 2.637010 3.726088 4.042547 3.613487 2.649809 22 C 3.097464 4.134105 4.642042 4.571633 3.881651 23 C 4.721925 5.567231 6.298817 6.602576 6.140442 24 C 4.844729 5.579275 6.000369 6.180882 5.787927 25 C 6.109223 6.671944 6.904157 7.109120 6.860870 26 C 7.188779 7.741323 8.087596 8.399721 8.168858 27 C 8.398773 8.849416 9.062644 9.375813 9.234536 28 C 8.675167 9.027050 9.014330 9.239448 9.182011 29 C 7.814307 8.138857 7.978487 8.091727 8.048275 30 C 6.498190 6.920162 6.855326 6.943194 6.804794 31 C 10.044036 10.325524 10.229837 10.459401 10.468124 32 H 5.624440 6.287776 6.981543 6.551001 5.704017 33 H 5.514410 6.119447 5.998716 4.877348 3.860789 34 H 1.082869 2.109426 3.402669 3.826426 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330341 36 H 3.479058 4.380038 4.355794 3.681814 2.727955 37 H 5.539047 6.326085 7.147846 7.559100 7.142760 38 H 7.240734 7.868262 8.398485 8.772557 8.478657 39 H 9.265804 9.718617 10.004038 10.373728 10.232426 40 H 8.309723 8.546272 8.204878 8.237496 8.268698 41 H 5.939121 6.334959 6.119379 6.073895 5.937223 42 H 4.303687 5.240184 5.250427 4.226600 2.929205 43 H 4.676739 5.873086 6.280572 5.507605 4.186519 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096661 4.721585 3.025697 2.507502 1.400684 27 C 7.281074 5.973335 4.408637 3.778660 2.421837 28 C 7.448242 6.305877 5.210211 4.268738 2.793874 29 C 6.485278 5.516001 4.953158 3.763723 2.421259 30 C 5.124016 4.129921 3.771598 2.484610 1.400184 31 C 8.829333 7.726951 6.624587 5.707198 4.232346 32 H 6.324207 7.341397 9.051949 9.477344 10.910690 33 H 4.998286 6.448926 8.781619 8.594243 9.768833 34 H 2.970097 3.079342 4.282568 4.706840 6.058651 35 H 4.837281 5.239378 6.648690 6.261101 6.979165 36 H 1.085567 2.128807 4.482899 3.905456 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944127 38 H 6.291637 4.839811 2.726311 2.734086 2.161074 39 H 8.226950 6.869241 5.072843 4.655652 3.406704 40 H 6.948305 6.154770 5.896351 4.634406 3.406192 41 H 4.465000 3.728537 4.034518 2.672443 2.145048 42 H 2.753041 4.145751 6.481582 6.199497 7.340950 43 H 3.075689 4.099446 6.078719 6.108574 7.375726 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927225 13.250783 13.642159 12.773128 11.395623 33 H 11.046003 12.168952 12.156559 11.015731 9.766483 34 H 6.992531 8.273421 8.721558 8.003343 6.670857 35 H 8.112532 8.971612 8.841831 7.823248 6.825744 36 H 6.254504 7.317539 7.301003 6.214581 4.925009 37 H 2.915604 4.249231 5.284295 5.309001 4.310469 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150941 41 H 3.392000 3.873122 3.395842 2.149644 1.083514 42 H 8.599237 9.712148 9.736587 8.651629 7.385959 43 H 8.464780 9.675968 9.927463 9.023850 7.714094 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447747 4.164687 0.000000 34 H 10.120227 5.568087 6.084481 0.000000 35 H 9.972321 8.027462 6.989933 4.185319 0.000000 36 H 8.620000 6.894584 4.867180 3.980559 5.076010 37 H 6.627181 9.741463 9.759450 4.971496 7.439484 38 H 4.588163 11.771712 11.254491 6.884047 8.488845 39 H 2.671707 14.061523 13.147397 9.059943 9.897061 40 H 2.672988 13.255536 11.202632 8.618623 7.984119 41 H 4.603759 10.770568 8.884704 6.262395 6.127600 42 H 11.043855 5.193272 2.569260 4.791074 6.209953 43 H 11.286507 4.795486 3.539424 4.764883 7.280177 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604201 2.256717 0.000000 39 H 8.317346 4.704446 2.463046 0.000000 40 H 6.537917 6.330781 4.956913 4.297224 0.000000 41 H 4.120619 4.780248 4.292873 4.957262 2.486895 42 H 2.494098 7.490629 8.827321 10.679415 8.919854 43 H 3.224982 6.962234 8.494033 10.543578 9.465084 41 42 43 41 H 0.000000 42 H 6.569503 0.000000 43 H 7.089988 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253062 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4347353990 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000003 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2517 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2694 2498. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001878 -0.000000380 0.000000074 2 9 -0.000000648 -0.000002766 0.000000420 3 9 -0.000001971 0.000001239 -0.000000343 4 8 0.000001321 0.000000513 0.000000050 5 1 0.000001392 0.000000824 -0.000000060 6 7 -0.000000521 0.000002254 -0.000000385 7 7 0.000000736 0.000001477 0.000000114 8 7 -0.000000203 0.000001897 -0.000000563 9 7 0.000000264 0.000000099 0.000000198 10 7 -0.000000462 -0.000001600 0.000000324 11 6 0.000000551 0.000002226 -0.000000318 12 6 -0.000000846 0.000002500 -0.000000665 13 6 0.000000129 0.000002136 -0.000000197 14 6 0.000000281 0.000000856 -0.000000021 15 6 -0.000000855 0.000000280 0.000000062 16 6 -0.000000028 -0.000001107 0.000000175 17 6 -0.000001008 -0.000001736 0.000000090 18 6 -0.000002277 -0.000001351 0.000000121 19 6 -0.000002486 -0.000000915 0.000000040 20 6 -0.000001656 0.000000413 -0.000000161 21 6 0.000000075 0.000000799 -0.000000282 22 6 0.000000484 -0.000000091 -0.000000079 23 6 0.000001792 -0.000001039 0.000000439 24 6 0.000000976 -0.000000541 0.000000015 25 6 0.000000655 -0.000000891 0.000000097 26 6 0.000001423 -0.000001379 0.000000423 27 6 0.000001174 -0.000001746 0.000000197 28 6 0.000000062 -0.000001103 0.000000347 29 6 -0.000000611 -0.000000725 -0.000000096 30 6 -0.000000359 -0.000000351 0.000000103 31 6 -0.000000038 -0.000001533 0.000000024 32 1 0.000000851 0.000001486 -0.000000029 33 1 -0.000001548 0.000002766 -0.000000548 34 1 0.000000604 -0.000001117 0.000000220 35 1 -0.000002548 -0.000002272 0.000000179 36 1 -0.000000715 0.000001119 -0.000000228 37 1 0.000002619 -0.000001293 0.000000275 38 1 0.000002319 -0.000001375 0.000000363 39 1 0.000001800 -0.000001831 0.000000375 40 1 -0.000001495 -0.000000602 -0.000000013 41 1 -0.000001030 -0.000000254 0.000000055 42 1 -0.000000728 0.000002371 -0.000000451 43 1 0.000000645 0.000002741 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002766 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 0.000000279 RMS 0.000000084 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 25 DE= -1.32D-11 DEPred=-8.65D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 3.11D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00042 0.00236 0.00547 0.01050 0.01123 Eigenvalues --- 0.01387 0.01534 0.01623 0.01770 0.01804 Eigenvalues --- 0.01849 0.01895 0.01968 0.02044 0.02090 Eigenvalues --- 0.02123 0.02146 0.02155 0.02186 0.02199 Eigenvalues --- 0.02209 0.02219 0.02242 0.02390 0.02428 Eigenvalues --- 0.02499 0.02539 0.02557 0.02630 0.02758 Eigenvalues --- 0.03159 0.03356 0.04695 0.05570 0.05813 Eigenvalues --- 0.05933 0.06241 0.06534 0.07310 0.07527 Eigenvalues --- 0.08064 0.09207 0.09292 0.11133 0.12902 Eigenvalues --- 0.13148 0.14632 0.15805 0.15923 0.15969 Eigenvalues --- 0.15993 0.16002 0.16006 0.16048 0.16129 Eigenvalues --- 0.16568 0.17696 0.17899 0.20438 0.21657 Eigenvalues --- 0.22001 0.22287 0.22820 0.22945 0.23611 Eigenvalues --- 0.23779 0.24111 0.24300 0.24638 0.24897 Eigenvalues --- 0.25053 0.25260 0.25936 0.27108 0.27902 Eigenvalues --- 0.29278 0.29780 0.31012 0.31306 0.33006 Eigenvalues --- 0.33356 0.33572 0.34343 0.34697 0.34935 Eigenvalues --- 0.35059 0.35143 0.35273 0.35393 0.35419 Eigenvalues --- 0.35450 0.35569 0.35655 0.35790 0.35899 Eigenvalues --- 0.36132 0.36400 0.37892 0.41001 0.42076 Eigenvalues --- 0.42491 0.43622 0.45754 0.45965 0.46483 Eigenvalues --- 0.46730 0.47890 0.48632 0.48904 0.49784 Eigenvalues --- 0.51263 0.51614 0.52434 0.52858 0.53802 Eigenvalues --- 0.55007 0.56326 0.56863 0.58921 0.62749 Eigenvalues --- 0.64844 0.71058 1.29889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.00934187D-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: 0.28317 0.71683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 -0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60754 0.00000 -0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 -0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 -0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 -0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 0.00000 0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 -0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 0.00000 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0.01859 D91 0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 -0.00000 0.00000 -3.12368 D93 3.13488 -0.00000 -0.00000 0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13672 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12749 0.00000 -0.00000 0.00000 -0.00000 3.12749 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 -0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 -0.00000 -0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.257164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578338 5.333671 7.261304 2 9 0 -1.127519 7.968424 3.817407 3 9 0 3.875564 9.622288 3.827621 4 8 0 3.099164 5.642123 4.899182 5 1 0 3.278974 5.389133 3.971802 6 7 0 5.299199 7.394295 0.961999 7 7 0 4.424384 5.993430 2.492945 8 7 0 4.969130 7.070875 3.098482 9 7 0 2.035437 7.549767 8.474668 10 7 0 -0.329105 9.373863 15.482043 11 6 0 4.644350 6.235766 1.212881 12 6 0 5.481495 7.894444 2.169874 13 6 0 4.924534 7.192414 4.546626 14 6 0 3.516945 6.947942 5.055012 15 6 0 2.405362 8.022701 4.909236 16 6 0 1.045693 7.535059 4.562280 17 6 0 0.101540 8.395002 4.137211 18 6 0 0.338415 9.827034 4.264429 19 6 0 1.627504 10.192303 4.201378 20 6 0 2.655273 9.363439 4.345394 21 6 0 3.040041 7.600904 6.286247 22 6 0 2.257440 6.937833 7.349622 23 6 0 0.953191 5.546237 8.843941 24 6 0 1.296782 6.773813 9.340237 25 6 0 0.946973 7.315623 10.666765 26 6 0 0.339240 6.516354 11.643364 27 6 0 0.007363 7.041432 12.881995 28 6 0 0.286487 8.384021 13.162364 29 6 0 0.898720 9.190791 12.197749 30 6 0 1.225300 8.656053 10.960531 31 6 0 -0.054511 8.932879 14.447540 32 1 0 4.320351 5.552478 0.441561 33 1 0 5.958797 8.830817 2.419590 34 1 0 0.815543 6.482141 4.667155 35 1 0 -0.478166 10.461964 4.602251 36 1 0 3.661857 8.394644 6.688462 37 1 0 0.371240 4.765992 9.311851 38 1 0 0.130216 5.471123 11.441986 39 1 0 -0.461992 6.420118 13.636364 40 1 0 1.113201 10.229577 12.422722 41 1 0 1.699629 9.270366 10.204465 42 1 0 5.293343 8.179805 4.814262 43 1 0 5.569279 6.427064 4.988204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111165 0.000000 3 F 5.954801 5.269366 0.000000 4 O 2.826247 4.944366 4.194372 0.000000 5 H 3.703519 5.108204 4.277418 0.977941 0.000000 6 N 7.600804 7.055897 3.899035 4.838561 4.142572 7 N 5.592183 6.039737 3.905275 2.769405 1.965747 8 N 5.643087 6.204158 2.870059 2.963213 2.539207 9 N 2.567542 5.645321 5.410773 4.189835 5.146894 10 N 9.356391 11.776097 12.392196 11.733536 12.703620 11 C 6.840879 6.565069 4.347002 4.040895 3.192599 12 C 6.907593 6.811674 2.883155 4.265862 3.791388 13 C 4.692699 6.145022 2.742553 2.420676 2.508009 14 C 3.351387 4.913664 2.964325 1.379851 1.913076 15 C 3.667025 3.698146 2.426945 2.479640 2.928764 16 C 3.523428 2.337839 3.592272 2.813086 3.152967 17 C 4.616561 1.339712 3.980620 4.140615 4.377064 18 C 5.541568 2.408988 3.569895 5.053527 5.331743 19 C 5.742113 3.561351 2.349125 4.832892 5.084338 20 C 5.089336 4.066245 1.350631 3.788392 4.040257 21 C 2.868389 4.857859 3.290735 2.400889 3.210245 22 C 1.744224 4.999661 4.714776 2.896898 3.853786 23 C 1.714856 5.955030 7.093512 4.491716 5.401081 24 C 2.544650 6.148657 6.719588 4.924659 5.887827 25 C 3.990479 7.186332 7.789174 6.379462 7.346571 26 C 4.704951 8.093547 9.123500 7.339309 8.292498 27 C 6.080837 9.182267 10.178678 8.674249 9.634576 28 C 6.767276 9.460463 10.077312 9.149280 10.118831 29 C 6.301408 8.708039 8.894202 8.408571 9.369333 30 C 4.984690 7.552007 7.670457 7.023894 7.983274 31 C 8.201371 10.727593 11.344755 10.580448 11.550383 32 H 7.353598 6.849264 5.312871 4.622740 3.684258 33 H 7.406797 7.274165 2.636064 4.949106 4.629903 34 H 2.937762 2.589710 4.464199 2.444256 2.783284 35 H 6.131815 2.693582 4.501119 6.009686 6.344066 36 H 3.746833 5.600244 3.120447 3.330843 4.069390 37 H 2.446240 6.533817 8.120387 5.261257 6.112229 38 H 4.426517 8.121121 9.446606 7.186944 8.107098 39 H 6.781202 9.962534 11.192843 9.467072 10.414485 40 H 7.129269 9.175243 9.048492 9.032853 9.976899 41 H 4.916754 7.105092 6.747050 6.577908 7.510285 42 H 5.281075 6.501220 2.250402 3.355811 3.543342 43 H 4.721239 6.970915 3.798036 2.593362 2.712171 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192466 6.626482 6.143230 0.000000 10 N 15.698031 14.238668 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433467 12 C 1.319978 2.199025 1.342794 7.193368 14.600192 13 C 3.609803 2.430086 1.453920 4.889182 12.326508 14 C 4.486470 2.880751 2.439665 3.775064 11.375420 15 C 4.934558 3.746045 3.279895 3.615636 11.003964 16 C 5.574419 4.251390 4.213256 4.035665 11.158517 17 C 6.172442 5.211347 5.150311 4.823683 11.395124 18 C 6.436897 5.876208 5.513562 5.078578 11.246592 19 C 5.639483 5.326520 4.703845 5.040874 11.478309 20 C 4.723900 4.232999 3.487775 4.552418 11.529596 21 C 5.787409 4.346208 3.763531 2.408533 9.952748 22 C 7.089596 5.401376 5.044121 1.299799 8.874725 23 C 9.188476 7.251504 7.173743 2.306892 7.769132 24 C 9.305869 7.568111 7.248027 1.377289 6.864806 25 C 10.636284 8.980641 8.574180 2.458631 5.389957 26 C 11.809468 10.034542 9.734393 3.739741 4.831925 27 C 13.046622 11.337581 10.969828 4.878116 3.509088 28 C 13.227083 11.690750 11.177353 5.072406 2.596084 29 C 12.199741 10.809100 10.191121 4.224502 3.511077 30 C 10.870111 9.435238 8.851037 2.838962 4.834822 31 C 14.590726 13.100123 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128206 8.587247 16.199893 33 H 2.150171 3.226541 2.130195 7.327879 14.507250 34 H 5.887561 4.241434 4.478798 4.138251 11.253181 35 H 7.485985 6.960745 6.590436 5.458453 10.935084 36 H 6.039367 4.893837 4.043425 2.559217 9.706376 37 H 10.045536 8.026959 8.065919 3.349602 7.732673 38 H 11.842597 9.939719 9.776930 4.093361 5.635994 39 H 13.956355 12.175160 11.872975 5.844344 3.485514 40 H 12.526355 11.292004 10.572939 4.859942 3.488831 41 H 10.094539 8.810797 8.125417 2.462809 5.655025 42 H 3.931537 3.305123 2.068512 4.940594 12.117725 43 H 4.149554 2.779414 2.084639 5.089591 12.393354 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616537 1.516420 0.000000 15 C 4.676456 4.121061 2.677142 1.553053 0.000000 16 C 5.084975 5.052633 3.893977 2.587388 1.485555 17 C 5.818172 5.750208 4.987496 3.821169 2.458094 18 C 6.383591 5.879910 5.296541 4.360877 2.818451 19 C 5.804021 4.925486 4.470899 3.850267 2.411078 20 C 4.852979 3.857249 3.146965 2.660951 1.475788 21 C 5.493310 4.794934 2.597010 1.473003 1.573814 22 C 6.621920 6.175712 3.877498 2.617573 2.674753 23 C 8.504891 8.400165 6.078517 4.784725 4.870686 24 C 8.806226 8.377454 6.026153 4.829347 4.735234 25 C 10.208458 9.648527 7.300156 6.183180 5.981304 26 C 11.287502 10.866873 8.476183 7.327378 7.203224 27 C 12.582487 12.059987 9.678830 8.578320 8.383208 28 C 12.899462 12.168099 9.857097 8.844622 8.528441 29 C 11.976195 11.101379 8.873577 7.931214 7.533713 30 C 10.609635 9.796473 7.547499 6.560825 6.197729 31 C 14.300697 13.508028 11.218209 10.242796 9.892354 32 H 1.080182 3.133708 4.461612 4.886380 5.452459 33 H 3.149319 1.080264 2.877211 4.056267 4.413421 34 H 5.162603 5.477419 4.171669 2.768569 2.226983 35 H 7.455786 6.930092 6.315237 5.339874 3.789324 36 H 5.967247 4.896827 2.761734 2.186802 2.209698 37 H 9.274321 9.322541 7.023346 5.725125 5.841818 38 H 11.206992 10.976371 8.572883 7.378642 7.373172 39 H 13.433229 12.999195 10.594076 9.473655 9.324846 40 H 12.412900 11.386647 9.261939 8.416072 7.936779 41 H 9.936235 8.986119 6.835865 5.934067 5.485816 42 H 4.143721 2.666387 1.087470 2.175094 2.893810 43 H 3.891677 3.178662 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744030 2.358596 1.341323 0.000000 20 C 2.445559 2.739117 2.364171 1.328181 0.000000 21 C 2.637010 3.726088 4.042547 3.613486 2.649809 22 C 3.097464 4.134106 4.642042 4.571633 3.881652 23 C 4.721926 5.567232 6.298818 6.602576 6.140442 24 C 4.844731 5.579278 6.000372 6.180883 5.787928 25 C 6.109225 6.671948 6.904161 7.109123 6.860872 26 C 7.188782 7.741328 8.087601 8.399725 8.168860 27 C 8.398777 8.849422 9.062650 9.375817 9.234538 28 C 8.675170 9.027055 9.014335 9.239452 9.182013 29 C 7.814309 8.138860 7.978491 8.091730 8.048277 30 C 6.498192 6.920165 6.855330 6.943196 6.804796 31 C 10.044039 10.325530 10.229842 10.459406 10.468127 32 H 5.624441 6.287777 6.981545 6.551002 5.704018 33 H 5.514408 6.119445 5.998714 4.877346 3.860787 34 H 1.082869 2.109426 3.402669 3.826425 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330341 36 H 3.479059 4.380039 4.355794 3.681814 2.727955 37 H 5.539048 6.326086 7.147846 7.559100 7.142761 38 H 7.240738 7.868267 8.398490 8.772560 8.478659 39 H 9.265808 9.718623 10.004044 10.373732 10.232429 40 H 8.309725 8.546275 8.204882 8.237499 8.268701 41 H 5.939122 6.334961 6.119380 6.073897 5.937224 42 H 4.303687 5.240183 5.250427 4.226599 2.929204 43 H 4.676739 5.873086 6.280572 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096661 4.721585 3.025696 2.507502 1.400684 27 C 7.281073 5.973335 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210210 4.268738 2.793874 29 C 6.485279 5.516001 4.953157 3.763723 2.421259 30 C 5.124017 4.129922 3.771598 2.484610 1.400184 31 C 8.829333 7.726951 6.624586 5.707198 4.232346 32 H 6.324208 7.341398 9.051949 9.477345 10.910690 33 H 4.998286 6.448926 8.781619 8.594242 9.768832 34 H 2.970097 3.079342 4.282569 4.706842 6.058653 35 H 4.837281 5.239378 6.648691 6.261103 6.979169 36 H 1.085567 2.128807 4.482899 3.905456 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291636 4.839810 2.726311 2.734086 2.161074 39 H 8.226950 6.869240 5.072843 4.655652 3.406704 40 H 6.948306 6.154771 5.896351 4.634406 3.406192 41 H 4.465001 3.728537 4.034518 2.672443 2.145048 42 H 2.753042 4.145751 6.481582 6.199497 7.340949 43 H 3.075689 4.099446 6.078719 6.108572 7.375724 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927225 13.250783 13.642160 12.773129 11.395624 33 H 11.046002 12.168951 12.156558 11.015732 9.766483 34 H 6.992534 8.273424 8.721561 8.003346 6.670860 35 H 8.112538 8.971618 8.841837 7.823252 6.825748 36 H 6.254504 7.317538 7.301003 6.214581 4.925009 37 H 2.915604 4.249230 5.284294 5.309000 4.310468 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150181 1.084158 2.154486 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599235 9.712147 9.736587 8.651629 7.385960 43 H 8.464777 9.675965 9.927460 9.023849 7.714093 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447746 4.164687 0.000000 34 H 10.120230 5.568088 6.084479 0.000000 35 H 9.972327 8.027463 6.989931 4.185319 0.000000 36 H 8.620000 6.894584 4.867180 3.980559 5.076010 37 H 6.627180 9.741463 9.759450 4.971496 7.439485 38 H 4.588163 11.771712 11.254489 6.884051 8.488851 39 H 2.671707 14.061523 13.147396 9.059947 9.897069 40 H 2.672988 13.255538 11.202632 8.618625 7.984123 41 H 4.603759 10.770570 8.884706 6.262396 6.127601 42 H 11.043855 5.193272 2.569260 4.791074 6.209952 43 H 11.286504 4.795486 3.539425 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604200 2.256718 0.000000 39 H 8.317345 4.704446 2.463046 0.000000 40 H 6.537918 6.330781 4.956913 4.297224 0.000000 41 H 4.120620 4.780247 4.292873 4.957262 2.486895 42 H 2.494098 7.490630 8.827319 10.679413 8.919855 43 H 3.224982 6.962234 8.494029 10.543574 9.465083 41 42 43 41 H 0.000000 42 H 6.569505 0.000000 43 H 7.089989 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4346443502 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2083 679. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2776 1250. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 2 cycles NFock= 2 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001888 -0.000000423 0.000000083 2 9 -0.000000675 -0.000002778 0.000000420 3 9 -0.000002011 0.000001270 -0.000000346 4 8 0.000001372 0.000000565 0.000000029 5 1 0.000001374 0.000000798 -0.000000099 6 7 -0.000000529 0.000002227 -0.000000325 7 7 0.000000659 0.000001535 0.000000037 8 7 -0.000000177 0.000001942 -0.000000460 9 7 0.000000227 0.000000046 0.000000182 10 7 -0.000000432 -0.000001611 0.000000286 11 6 0.000000535 0.000002109 -0.000000327 12 6 -0.000000796 0.000002488 -0.000000627 13 6 0.000000099 0.000002136 -0.000000220 14 6 0.000000257 0.000000864 -0.000000030 15 6 -0.000000838 0.000000276 0.000000018 16 6 -0.000000046 -0.000001082 0.000000147 17 6 -0.000000987 -0.000001749 0.000000122 18 6 -0.000002239 -0.000001412 0.000000144 19 6 -0.000002464 -0.000000775 0.000000019 20 6 -0.000001659 0.000000337 -0.000000169 21 6 0.000000062 0.000000769 -0.000000253 22 6 0.000000513 -0.000000066 -0.000000039 23 6 0.000001839 -0.000000964 0.000000390 24 6 0.000000965 -0.000000516 0.000000038 25 6 0.000000668 -0.000000864 0.000000107 26 6 0.000001428 -0.000001320 0.000000315 27 6 0.000001136 -0.000001769 0.000000171 28 6 0.000000099 -0.000001165 0.000000254 29 6 -0.000000551 -0.000000707 -0.000000126 30 6 -0.000000338 -0.000000488 0.000000066 31 6 -0.000000143 -0.000001427 0.000000279 32 1 0.000000843 0.000001471 -0.000000070 33 1 -0.000001541 0.000002800 -0.000000533 34 1 0.000000596 -0.000001141 0.000000209 35 1 -0.000002559 -0.000002264 0.000000200 36 1 -0.000000705 0.000001150 -0.000000211 37 1 0.000002601 -0.000001312 0.000000290 38 1 0.000002282 -0.000001388 0.000000351 39 1 0.000001754 -0.000001825 0.000000403 40 1 -0.000001468 -0.000000584 0.000000026 41 1 -0.000000991 -0.000000255 0.000000041 42 1 -0.000000733 0.000002394 -0.000000433 43 1 0.000000681 0.000002708 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002800 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000055 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 26 DE= -1.14D-11 DEPred=-3.26D-12 R= 3.49D+00 Trust test= 3.49D+00 RLast= 9.98D-06 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00078 0.00208 0.00435 0.01042 0.01092 Eigenvalues --- 0.01364 0.01497 0.01628 0.01754 0.01801 Eigenvalues --- 0.01853 0.01890 0.01975 0.02042 0.02089 Eigenvalues --- 0.02123 0.02146 0.02154 0.02186 0.02198 Eigenvalues --- 0.02208 0.02217 0.02235 0.02393 0.02426 Eigenvalues --- 0.02497 0.02538 0.02570 0.02631 0.02729 Eigenvalues --- 0.03169 0.03287 0.04767 0.05507 0.05810 Eigenvalues --- 0.05880 0.06162 0.06519 0.07313 0.07470 Eigenvalues --- 0.08089 0.09192 0.09273 0.11000 0.12907 Eigenvalues --- 0.13023 0.14072 0.15802 0.15934 0.15969 Eigenvalues --- 0.15991 0.16003 0.16006 0.16056 0.16128 Eigenvalues --- 0.16589 0.17175 0.17986 0.20467 0.21472 Eigenvalues --- 0.21991 0.22246 0.22821 0.22992 0.23596 Eigenvalues --- 0.23777 0.24113 0.24301 0.24573 0.24899 Eigenvalues --- 0.25057 0.25263 0.25940 0.26967 0.27591 Eigenvalues --- 0.29205 0.29845 0.30704 0.31247 0.33071 Eigenvalues --- 0.33393 0.33637 0.34350 0.34719 0.34943 Eigenvalues --- 0.35048 0.35155 0.35269 0.35396 0.35417 Eigenvalues --- 0.35448 0.35545 0.35660 0.35806 0.35901 Eigenvalues --- 0.36155 0.36440 0.38026 0.40949 0.42026 Eigenvalues --- 0.42497 0.43782 0.45633 0.45790 0.46502 Eigenvalues --- 0.46603 0.47886 0.48531 0.48770 0.49885 Eigenvalues --- 0.50773 0.51538 0.52453 0.52639 0.53667 Eigenvalues --- 0.54985 0.56103 0.56871 0.58926 0.62516 Eigenvalues --- 0.64893 0.71059 1.29974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.55491835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.76555091D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58507 0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27738 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00082 0.00000 0.00000 0.00000 0.00000 2.00082 A10 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 0.00000 0.00000 -0.00000 -0.00000 2.01263 A23 1.99970 0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A26 2.03739 -0.00000 0.00000 0.00000 0.00000 2.03739 A27 2.14523 0.00000 0.00000 0.00000 0.00000 2.14523 A28 1.94333 -0.00000 0.00000 0.00000 0.00000 1.94333 A29 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A30 2.10537 0.00000 0.00000 -0.00000 -0.00000 2.10537 A31 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 0.00000 0.00000 0.00000 0.00000 2.08413 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A35 2.07479 -0.00000 0.00000 0.00000 0.00000 2.07479 A36 2.07867 -0.00000 0.00000 -0.00000 -0.00000 2.07867 A37 2.00400 -0.00000 0.00000 0.00000 0.00000 2.00400 A38 2.06984 0.00000 0.00000 0.00000 0.00000 2.06984 A39 2.18573 0.00000 0.00000 -0.00000 -0.00000 2.18573 A40 2.17565 0.00000 0.00000 -0.00000 -0.00000 2.17565 A41 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 A42 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A43 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 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3.12432 -0.00000 0.00000 -0.00000 -0.00000 3.12432 D5 -0.87220 -0.00000 0.00000 -0.00001 -0.00001 -0.87221 D6 1.68098 -0.00000 0.00000 -0.00001 -0.00001 1.68098 D7 2.90136 -0.00000 0.00000 -0.00001 -0.00001 2.90136 D8 -0.00777 -0.00000 0.00000 -0.00000 -0.00000 -0.00777 D9 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D10 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D11 -3.12391 -0.00000 0.00000 0.00000 0.00000 -3.12391 D12 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D13 3.13385 -0.00000 0.00000 0.00000 0.00000 3.13386 D14 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D15 -3.13665 0.00000 0.00000 -0.00000 -0.00000 -3.13665 D16 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D17 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D18 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D19 -0.00604 0.00000 0.00000 -0.00000 -0.00000 -0.00604 D20 -0.86290 0.00000 0.00000 0.00001 0.00001 -0.86290 D21 -3.01220 0.00000 0.00000 0.00001 0.00001 -3.01219 D22 1.19221 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-2.56342 D41 2.45548 0.00000 0.00000 -0.00000 -0.00000 2.45548 D42 -0.06197 0.00000 0.00000 -0.00000 -0.00000 -0.06198 D43 0.07343 0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 0.00000 0.00000 0.00000 0.00000 2.66087 D45 -2.38610 0.00000 0.00000 -0.00000 -0.00000 -2.38611 D46 0.20133 0.00000 0.00000 0.00000 0.00000 0.20133 D47 -2.89082 -0.00000 0.00000 -0.00000 -0.00000 -2.89082 D48 0.26532 -0.00000 0.00000 -0.00000 -0.00000 0.26532 D49 -0.30398 -0.00000 0.00000 -0.00000 -0.00000 -0.30398 D50 2.85216 -0.00000 0.00000 0.00000 0.00000 2.85216 D51 2.26905 0.00000 0.00000 -0.00000 -0.00000 2.26905 D52 -0.85800 0.00000 0.00000 -0.00000 -0.00000 -0.85800 D53 0.10420 0.00000 0.00000 0.00000 0.00000 0.10420 D54 3.08565 0.00000 0.00000 0.00000 0.00000 3.08565 D55 -2.44256 0.00000 0.00000 -0.00000 -0.00000 -2.44256 D56 0.53888 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27785 0.00000 0.00000 0.00000 0.00000 1.27785 D58 -2.02389 0.00000 0.00000 0.00000 0.00000 -2.02389 D59 -0.19088 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0.00001 1.17053 D78 -1.98377 0.00000 0.00000 0.00001 0.00001 -1.98376 D79 -2.75770 0.00000 0.00000 0.00001 0.00001 -2.75769 D80 0.37119 0.00000 0.00000 0.00001 0.00001 0.37119 D81 0.01200 -0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12439 -0.00000 0.00000 0.00000 0.00000 -3.12439 D84 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D85 -3.00631 0.00000 0.00000 0.00002 0.00002 -3.00629 D86 0.13596 0.00000 0.00000 0.00002 0.00002 0.13598 D87 0.14400 0.00000 0.00000 0.00002 0.00002 0.14401 D88 -2.99692 0.00000 0.00000 0.00002 0.00002 -2.99690 D89 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01859 0.00000 0.00000 0.00000 0.00000 0.01859 D91 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12368 D93 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 0.00000 0.00000 -0.00000 -0.00000 3.12749 D100 -0.00910 -0.00000 0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.796306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578349 5.333665 7.261308 2 9 0 -1.127517 7.968437 3.817423 3 9 0 3.875572 9.622284 3.827624 4 8 0 3.099161 5.642120 4.899181 5 1 0 3.278962 5.389134 3.971798 6 7 0 5.299197 7.394297 0.961995 7 7 0 4.424365 5.993437 2.492936 8 7 0 4.969125 7.070872 3.098476 9 7 0 2.035442 7.549763 8.474669 10 7 0 -0.329127 9.373872 15.482032 11 6 0 4.644333 6.235775 1.212873 12 6 0 5.481500 7.894438 2.169872 13 6 0 4.924536 7.192405 4.546622 14 6 0 3.516948 6.947938 5.055012 15 6 0 2.405367 8.022700 4.909239 16 6 0 1.045696 7.535063 4.562286 17 6 0 0.101544 8.395010 4.137223 18 6 0 0.338425 9.827041 4.264445 19 6 0 1.627515 10.192306 4.201390 20 6 0 2.655281 9.363438 4.345400 21 6 0 3.040048 7.600899 6.286249 22 6 0 2.257447 6.937829 7.349624 23 6 0 0.953201 5.546231 8.843944 24 6 0 1.296788 6.773810 9.340238 25 6 0 0.946973 7.315622 10.666763 26 6 0 0.339259 6.516349 11.643370 27 6 0 0.007376 7.041428 12.881998 28 6 0 0.286476 8.384024 13.162357 29 6 0 0.898692 9.190799 12.197735 30 6 0 1.225279 8.656058 10.960519 31 6 0 -0.054528 8.932885 14.447531 32 1 0 4.320325 5.552493 0.441551 33 1 0 5.958814 8.830805 2.419591 34 1 0 0.815543 6.482145 4.667160 35 1 0 -0.478152 10.461973 4.602273 36 1 0 3.661867 8.394637 6.688463 37 1 0 0.371250 4.765986 9.311855 38 1 0 0.130254 5.471111 11.441999 39 1 0 -0.461965 6.420110 13.636373 40 1 0 1.113154 10.229590 12.422700 41 1 0 1.699593 9.270375 10.204448 42 1 0 5.293350 8.179794 4.814259 43 1 0 5.569279 6.427051 4.988194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111172 0.000000 3 F 5.954802 5.269366 0.000000 4 O 2.826244 4.944367 4.194372 0.000000 5 H 3.703516 5.108198 4.277416 0.977941 0.000000 6 N 7.600805 7.055903 3.899034 4.838565 4.142576 7 N 5.592180 6.039726 3.905266 2.769405 1.965747 8 N 5.643086 6.204156 2.870055 2.963214 2.539210 9 N 2.567542 5.645311 5.410771 4.189835 5.146893 10 N 9.356391 11.776068 12.392192 11.733536 12.703619 11 C 6.840879 6.565064 4.346995 4.040897 3.192602 12 C 6.907595 6.811682 2.883158 4.265865 3.791393 13 C 4.692696 6.145022 2.742553 2.420676 2.508011 14 C 3.351385 4.913664 2.964325 1.379851 1.913075 15 C 3.667028 3.698145 2.426945 2.479640 2.928759 16 C 3.523434 2.337839 3.592272 2.813086 3.152960 17 C 4.616567 1.339712 3.980621 4.140615 4.377058 18 C 5.541573 2.408988 3.569895 5.053526 5.331737 19 C 5.742117 3.561351 2.349125 4.832893 5.084334 20 C 5.089339 4.066245 1.350631 3.788392 4.040253 21 C 2.868389 4.857858 3.290734 2.400889 3.210244 22 C 1.744223 4.999658 4.714776 2.896897 3.853784 23 C 1.714856 5.955030 7.093513 4.491714 5.401078 24 C 2.544650 6.148648 6.719587 4.924658 5.887825 25 C 3.990479 7.186316 7.789172 6.379462 7.346570 26 C 4.704951 8.093543 9.123499 7.339307 8.292496 27 C 6.080837 9.182257 10.178676 8.674248 9.634574 28 C 6.767275 9.460438 10.077308 9.149280 10.118830 29 C 6.301407 8.708003 8.894197 8.408572 9.369332 30 C 4.984689 7.551973 7.670453 7.023894 7.983272 31 C 8.201371 10.727566 11.344752 10.580449 11.550382 32 H 7.353598 6.849254 5.312861 4.622742 3.684260 33 H 7.406799 7.274180 2.636075 4.949110 4.629908 34 H 2.937768 2.589710 4.464199 2.444256 2.783277 35 H 6.131819 2.693582 4.501120 6.009685 6.344060 36 H 3.746832 5.600242 3.120446 3.330844 4.069390 37 H 2.446241 6.533818 8.120388 5.261255 6.112227 38 H 4.426517 8.121132 9.446605 7.186942 8.107095 39 H 6.781202 9.962532 11.192841 9.467070 10.414483 40 H 7.129268 9.175196 9.048486 9.032854 9.976898 41 H 4.916753 7.105046 6.747044 6.577909 7.510284 42 H 5.281072 6.501222 2.250405 3.355811 3.543343 43 H 4.721234 6.970914 3.798037 2.593360 2.712173 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192468 6.626480 6.143230 0.000000 10 N 15.698032 14.238667 13.664836 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433466 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430086 1.453920 4.889184 12.326515 14 C 4.486472 2.880748 2.439665 3.775064 11.375421 15 C 4.934559 3.746036 3.279892 3.615633 11.003957 16 C 5.574422 4.251379 4.213254 4.035659 11.158504 17 C 6.172446 5.211335 5.150309 4.823674 11.395101 18 C 6.436900 5.876196 5.513560 5.078567 11.246566 19 C 5.639485 5.326509 4.703842 5.040868 11.478291 20 C 4.723900 4.232988 3.487772 4.552414 11.529587 21 C 5.787410 4.346204 3.763530 2.408533 9.952748 22 C 7.089598 5.401373 5.044120 1.299799 8.874725 23 C 9.188478 7.251502 7.173742 2.306892 7.769132 24 C 9.305871 7.568109 7.248027 1.377289 6.864806 25 C 10.636285 8.980639 8.574181 2.458631 5.389957 26 C 11.809469 10.034539 9.734391 3.739740 4.831925 27 C 13.046622 11.337579 10.969828 4.878115 3.509089 28 C 13.227084 11.690748 11.177355 5.072406 2.596085 29 C 12.199742 10.809099 10.191125 4.224502 3.511077 30 C 10.870112 9.435236 8.851041 2.838962 4.834823 31 C 14.590727 13.100122 12.550109 6.477352 1.157612 32 H 2.149719 2.100818 3.128206 8.587244 16.199889 33 H 2.150171 3.226541 2.130195 7.327883 14.507256 34 H 5.887565 4.241425 4.478796 4.138246 11.253169 35 H 7.485989 6.960733 6.590433 5.458440 10.935050 36 H 6.039367 4.893834 4.043424 2.559219 9.706379 37 H 10.045538 8.026957 8.065918 3.349602 7.732672 38 H 11.842597 9.939716 9.776926 4.093359 5.635995 39 H 13.956356 12.175158 11.872973 5.844343 3.485514 40 H 12.526356 11.292003 10.572945 4.859943 3.488831 41 H 10.094541 8.810796 8.125422 2.462811 5.655025 42 H 3.931536 3.305123 2.068511 4.940597 12.117732 43 H 4.149552 2.779417 2.084640 5.089596 12.393368 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616540 1.516420 0.000000 15 C 4.676451 4.121065 2.677142 1.553053 0.000000 16 C 5.084969 5.052638 3.893977 2.587388 1.485554 17 C 5.818166 5.750215 4.987496 3.821169 2.458094 18 C 6.383583 5.879917 5.296541 4.360876 2.818450 19 C 5.804013 4.925492 4.470899 3.850267 2.411078 20 C 4.852971 3.857253 3.146965 2.660951 1.475788 21 C 5.493308 4.794936 2.597011 1.473003 1.573814 22 C 6.621919 6.175714 3.877498 2.617573 2.674753 23 C 8.504891 8.400167 6.078517 4.784724 4.870686 24 C 8.806225 8.377456 6.026154 4.829347 4.735232 25 C 10.208457 9.648530 7.300159 6.183180 5.981301 26 C 11.287500 10.866874 8.476182 7.327376 7.203223 27 C 12.582485 12.059988 9.678830 8.578319 8.383206 28 C 12.899460 12.168102 9.857102 8.844622 8.528436 29 C 11.976193 11.101384 8.873586 7.931216 7.533704 30 C 10.609633 9.796478 7.547508 6.560827 6.197721 31 C 14.300695 13.508031 11.218216 10.242797 9.892348 32 H 1.080182 3.133708 4.461613 4.886379 5.452451 33 H 3.149319 1.080264 2.877211 4.056272 4.413430 34 H 5.162600 5.477424 4.171669 2.768570 2.226983 35 H 7.455779 6.930099 6.315236 5.339873 3.789323 36 H 5.967245 4.896828 2.761735 2.186802 2.209698 37 H 9.274321 9.322542 7.023345 5.725124 5.841819 38 H 11.206991 10.976370 8.572877 7.378639 7.373174 39 H 13.433228 12.999195 10.594074 9.473653 9.324846 40 H 12.412897 11.386653 9.261951 8.416074 7.936767 41 H 9.936233 8.986125 6.835877 5.934070 5.485804 42 H 4.143720 2.666386 1.087470 2.175095 2.893811 43 H 3.891678 3.178659 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417045 1.457056 0.000000 19 C 2.744030 2.358596 1.341323 0.000000 20 C 2.445559 2.739117 2.364171 1.328181 0.000000 21 C 2.637010 3.726087 4.042545 3.613485 2.649808 22 C 3.097463 4.134104 4.642039 4.571631 3.881651 23 C 4.721927 5.567233 6.298817 6.602576 6.140443 24 C 4.844726 5.579271 6.000363 6.180878 5.787926 25 C 6.109218 6.671936 6.904146 7.109114 6.860868 26 C 7.188782 7.741326 8.087597 8.399722 8.168859 27 C 8.398773 8.849415 9.062641 9.375812 9.234535 28 C 8.675158 9.027035 9.014313 9.239437 9.182006 29 C 7.814291 8.138831 7.978458 8.091707 8.048265 30 C 6.498174 6.920137 6.855299 6.943175 6.804785 31 C 10.044027 10.325509 10.229818 10.459389 10.468119 32 H 5.624432 6.287767 6.981534 6.550991 5.704008 33 H 5.514419 6.119459 5.998729 4.877361 3.860799 34 H 1.082869 2.109427 3.402668 3.826426 3.433659 35 H 3.300078 2.196510 1.088147 2.160385 3.330341 36 H 3.479058 4.380037 4.355791 3.681811 2.727954 37 H 5.539050 6.326087 7.147846 7.559101 7.142762 38 H 7.240744 7.868276 8.398497 8.772565 8.478661 39 H 9.265809 9.718622 10.004041 10.373731 10.232428 40 H 8.309701 8.546237 8.204839 8.237469 8.268685 41 H 5.939098 6.334923 6.119338 6.073867 5.937209 42 H 4.303688 5.240185 5.250429 4.226602 2.929206 43 H 4.676739 5.873086 6.280572 5.507605 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721584 3.025697 2.507502 1.400684 27 C 7.281073 5.973334 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210210 4.268737 2.793873 29 C 6.485280 5.516002 4.953156 3.763722 2.421258 30 C 5.124018 4.129922 3.771597 2.484610 1.400184 31 C 8.829333 7.726951 6.624586 5.707198 4.232346 32 H 6.324205 7.341396 9.051949 9.477343 10.910687 33 H 4.998290 6.448929 8.781622 8.594246 9.768837 34 H 2.970098 3.079342 4.282570 4.706837 6.058646 35 H 4.837277 5.239374 6.648689 6.261092 6.979151 36 H 1.085567 2.128807 4.482899 3.905457 4.935767 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291634 4.839809 2.726312 2.734086 2.161074 39 H 8.226949 6.869240 5.072843 4.655652 3.406704 40 H 6.948307 6.154771 5.896349 4.634406 3.406192 41 H 4.465003 3.728538 4.034516 2.672443 2.145048 42 H 2.753042 4.145751 6.481582 6.199499 7.340952 43 H 3.075691 4.099447 6.078718 6.108576 7.375731 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456082 1.438473 2.456976 3.724754 32 H 11.927224 13.250781 13.642156 12.773124 11.395619 33 H 11.046004 12.168954 12.156564 11.015740 9.766491 34 H 6.992533 8.273421 8.721550 8.003329 6.670843 35 H 8.112531 8.971606 8.841808 7.823210 6.825709 36 H 6.254503 7.317538 7.301006 6.214587 4.925015 37 H 2.915605 4.249231 5.284293 5.308999 4.310467 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599234 9.712147 9.736592 8.651639 7.385969 43 H 8.464777 9.675968 9.927471 9.023866 7.714109 31 32 33 34 35 31 C 0.000000 32 H 15.057685 0.000000 33 H 13.447753 4.164686 0.000000 34 H 10.120218 5.568081 6.084489 0.000000 35 H 9.972296 8.027452 6.989946 4.185318 0.000000 36 H 8.620003 6.894582 4.867183 3.980559 5.076005 37 H 6.627179 9.741463 9.759453 4.971498 7.439484 38 H 4.588164 11.771711 11.254488 6.884058 8.488858 39 H 2.671707 14.061522 13.147397 9.059948 9.897064 40 H 2.672989 13.255532 11.202643 8.618603 7.984068 41 H 4.603759 10.770564 8.884716 6.262374 6.127548 42 H 11.043861 5.193271 2.569259 4.791075 6.209953 43 H 11.286517 4.795488 3.539420 4.764882 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604196 2.256722 0.000000 39 H 8.317344 4.704448 2.463047 0.000000 40 H 6.537926 6.330778 4.956913 4.297225 0.000000 41 H 4.120630 4.780245 4.292873 4.957262 2.486895 42 H 2.494099 7.490629 8.827313 10.679411 8.919870 43 H 3.224985 6.962232 8.494022 10.543574 9.465106 41 42 43 41 H 0.000000 42 H 6.569520 0.000000 43 H 7.090012 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253067 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4350748693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000001 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2133 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3294 1791. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001815 -0.000000486 0.000000137 2 9 -0.000000592 -0.000002732 0.000000394 3 9 -0.000002007 0.000001282 -0.000000369 4 8 0.000001427 0.000000579 -0.000000239 5 1 0.000001379 0.000000789 0.000000105 6 7 -0.000000574 0.000002323 -0.000000501 7 7 0.000000791 0.000001629 -0.000000025 8 7 -0.000000114 0.000002018 -0.000000339 9 7 0.000000183 0.000000131 0.000000108 10 7 -0.000000422 -0.000001625 0.000000324 11 6 0.000000525 0.000001978 -0.000000264 12 6 -0.000000865 0.000002335 -0.000000529 13 6 0.000000075 0.000002111 -0.000000327 14 6 0.000000249 0.000000854 -0.000000115 15 6 -0.000000638 0.000000211 0.000000041 16 6 -0.000000208 -0.000000992 0.000000189 17 6 -0.000001068 -0.000002019 0.000000213 18 6 -0.000002225 -0.000001184 0.000000020 19 6 -0.000002369 -0.000000972 0.000000067 20 6 -0.000001733 0.000000484 -0.000000121 21 6 -0.000000009 0.000000835 -0.000000239 22 6 0.000000482 -0.000000105 0.000000046 23 6 0.000001808 -0.000000956 0.000000217 24 6 0.000001093 -0.000000573 0.000000129 25 6 0.000000657 -0.000000832 0.000000096 26 6 0.000001444 -0.000001330 0.000000373 27 6 0.000001147 -0.000001425 0.000000330 28 6 0.000000077 -0.000001174 0.000000386 29 6 -0.000000685 -0.000000819 0.000000159 30 6 -0.000000408 -0.000000476 0.000000086 31 6 -0.000000044 -0.000001593 -0.000000165 32 1 0.000000839 0.000001453 -0.000000107 33 1 -0.000001544 0.000002828 -0.000000509 34 1 0.000000603 -0.000001144 0.000000211 35 1 -0.000002589 -0.000002274 0.000000200 36 1 -0.000000678 0.000001132 -0.000000184 37 1 0.000002585 -0.000001288 0.000000298 38 1 0.000002289 -0.000001410 0.000000334 39 1 0.000001801 -0.000001792 0.000000334 40 1 -0.000001467 -0.000000653 -0.000000002 41 1 -0.000000952 -0.000000244 -0.000000008 42 1 -0.000000764 0.000002413 -0.000000395 43 1 0.000000687 0.000002713 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002828 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000057 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 27 DE= 1.36D-12 DEPred=-5.80D-12 R=-2.35D-01 Trust test=-2.35D-01 RLast= 4.72D-05 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00066 0.00208 0.00551 0.01028 0.01118 Eigenvalues --- 0.01368 0.01472 0.01629 0.01757 0.01804 Eigenvalues --- 0.01826 0.01892 0.01976 0.02045 0.02090 Eigenvalues --- 0.02125 0.02147 0.02155 0.02185 0.02196 Eigenvalues --- 0.02207 0.02216 0.02236 0.02388 0.02433 Eigenvalues --- 0.02505 0.02551 0.02556 0.02636 0.02702 Eigenvalues --- 0.03161 0.03303 0.04779 0.05494 0.05806 Eigenvalues --- 0.05918 0.06262 0.06509 0.07334 0.07457 Eigenvalues --- 0.08122 0.09198 0.09305 0.10923 0.12944 Eigenvalues --- 0.12965 0.14247 0.15804 0.15923 0.15974 Eigenvalues --- 0.15991 0.16003 0.16007 0.16071 0.16096 Eigenvalues --- 0.16607 0.17220 0.17904 0.20448 0.21605 Eigenvalues --- 0.21996 0.22271 0.22777 0.22936 0.23605 Eigenvalues --- 0.23792 0.24094 0.24302 0.24580 0.24910 Eigenvalues --- 0.25063 0.25250 0.25944 0.26811 0.27858 Eigenvalues --- 0.29260 0.29814 0.30644 0.31326 0.33060 Eigenvalues --- 0.33378 0.33675 0.34330 0.34731 0.34900 Eigenvalues --- 0.35053 0.35149 0.35264 0.35392 0.35418 Eigenvalues --- 0.35450 0.35545 0.35657 0.35818 0.35899 Eigenvalues --- 0.36195 0.36429 0.38013 0.41009 0.42126 Eigenvalues --- 0.42495 0.43898 0.45251 0.45774 0.46383 Eigenvalues --- 0.46676 0.47879 0.48517 0.48801 0.49625 Eigenvalues --- 0.50532 0.51555 0.52406 0.52525 0.53718 Eigenvalues --- 0.55000 0.56089 0.56906 0.58937 0.62498 Eigenvalues --- 0.64981 0.70557 1.29947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.79583563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.55329614D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 0.00000 -0.00001 -0.00001 2.93484 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58506 0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 -0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04755 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27737 0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00082 0.00000 0.00000 -0.00000 -0.00000 2.00082 A10 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 -0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 -0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 0.00000 0.00000 -0.00000 -0.00000 2.01262 A23 1.99970 0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 -0.00000 0.00000 0.00000 0.00000 2.11922 A25 2.10516 -0.00000 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0.00000 0.00000 -0.00003 -0.00003 1.17051 D78 -1.98376 0.00000 0.00000 -0.00003 -0.00003 -1.98379 D79 -2.75769 -0.00000 0.00000 -0.00002 -0.00002 -2.75772 D80 0.37119 -0.00000 0.00000 -0.00002 -0.00002 0.37117 D81 0.01200 0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12439 0.00000 0.00000 0.00001 0.00001 -3.12438 D84 0.00884 0.00000 0.00000 0.00001 0.00001 0.00885 D85 -3.00629 0.00000 0.00000 0.00009 0.00009 -3.00620 D86 0.13598 0.00000 0.00000 0.00009 0.00009 0.13607 D87 0.14401 0.00000 0.00000 0.00010 0.00010 0.14411 D88 -2.99690 0.00000 0.00000 0.00010 0.00010 -2.99680 D89 -3.13339 -0.00000 0.00000 0.00000 0.00000 -3.13338 D90 0.01859 -0.00000 0.00000 0.00001 0.00001 0.01860 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00001 0.00001 -3.12367 D93 3.13487 0.00000 0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00605 0.00000 0.00000 -0.00000 -0.00000 -0.00606 D96 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 0.00000 -0.00001 -0.00001 3.12748 D100 -0.00910 -0.00000 0.00000 -0.00001 -0.00001 -0.00910 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13941 D112 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.726146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578284 5.333693 7.261282 2 9 0 -1.127520 7.968487 3.817394 3 9 0 3.875582 9.622280 3.827608 4 8 0 3.099138 5.642125 4.899179 5 1 0 3.278952 5.389131 3.971802 6 7 0 5.299234 7.394260 0.962012 7 7 0 4.424386 5.993411 2.492952 8 7 0 4.969135 7.070853 3.098491 9 7 0 2.035426 7.549770 8.474664 10 7 0 -0.329083 9.373838 15.482059 11 6 0 4.644370 6.235739 1.212890 12 6 0 5.481520 7.894412 2.169886 13 6 0 4.924528 7.192397 4.546635 14 6 0 3.516932 6.947941 5.055009 15 6 0 2.405363 8.022708 4.909223 16 6 0 1.045688 7.535085 4.562259 17 6 0 0.101544 8.395045 4.137203 18 6 0 0.338438 9.827074 4.264439 19 6 0 1.627532 10.192324 4.201386 20 6 0 2.655291 9.363446 4.345389 21 6 0 3.040025 7.600908 6.286241 22 6 0 2.257414 6.937843 7.349611 23 6 0 0.953147 5.546256 8.843923 24 6 0 1.296763 6.773821 9.340229 25 6 0 0.946967 7.315624 10.666763 26 6 0 0.339344 6.516319 11.643402 27 6 0 0.007474 7.041390 12.882037 28 6 0 0.286495 8.384007 13.162371 29 6 0 0.898621 9.190813 12.197717 30 6 0 1.225196 8.656081 10.960494 31 6 0 -0.054495 8.932859 14.447553 32 1 0 4.320374 5.552450 0.441569 33 1 0 5.958828 8.830782 2.419604 34 1 0 0.815527 6.482168 4.667119 35 1 0 -0.478132 10.462011 4.602275 36 1 0 3.661845 8.394644 6.688460 37 1 0 0.371175 4.766022 9.311828 38 1 0 0.130410 5.471064 11.442051 39 1 0 -0.461794 6.420048 13.636437 40 1 0 1.113024 10.229621 12.422664 41 1 0 1.699443 9.270421 10.204399 42 1 0 5.293343 8.179787 4.814269 43 1 0 5.569262 6.427043 4.988221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111151 0.000000 3 F 5.954803 5.269361 0.000000 4 O 2.826244 4.944376 4.194373 0.000000 5 H 3.703515 5.108220 4.277418 0.977941 0.000000 6 N 7.600803 7.055928 3.899038 4.838563 4.142574 7 N 5.592181 6.039762 3.905276 2.769406 1.965748 8 N 5.643086 6.204173 2.870061 2.963213 2.539208 9 N 2.567542 5.645326 5.410786 4.189831 5.146891 10 N 9.356388 11.776117 12.392222 11.733530 12.703615 11 C 6.840878 6.565103 4.347004 4.040897 3.192601 12 C 6.907593 6.811695 2.883159 4.265862 3.791389 13 C 4.692700 6.145029 2.742557 2.420677 2.508011 14 C 3.351387 4.913669 2.964327 1.379852 1.913076 15 C 3.667021 3.698146 2.426946 2.479637 2.928761 16 C 3.523422 2.337839 3.592269 2.813089 3.152971 17 C 4.616546 1.339712 3.980617 4.140621 4.377076 18 C 5.541548 2.408989 3.569894 5.053529 5.331753 19 C 5.742097 3.561350 2.349125 4.832893 5.084345 20 C 5.089331 4.066245 1.350630 3.788392 4.040260 21 C 2.868389 4.857854 3.290742 2.400889 3.210245 22 C 1.744224 4.999656 4.714783 2.896895 3.853783 23 C 1.714856 5.955028 7.093520 4.491712 5.401076 24 C 2.544650 6.148665 6.719600 4.924654 5.887822 25 C 3.990478 7.186346 7.789191 6.379456 7.346566 26 C 4.704949 8.093631 9.123519 7.339292 8.292484 27 C 6.080835 9.182345 10.178701 8.674235 9.634564 28 C 6.767273 9.460480 10.077334 9.149274 10.118826 29 C 6.301405 8.707992 8.894222 8.408574 9.369335 30 C 4.984687 7.551949 7.670473 7.023897 7.983276 31 C 8.201369 10.727612 11.344780 10.580443 11.550378 32 H 7.353597 6.849305 5.312872 4.622742 3.684260 33 H 7.406797 7.274180 2.636068 4.949106 4.629904 34 H 2.937766 2.589712 4.464193 2.444259 2.783282 35 H 6.131786 2.693586 4.501119 6.009684 6.344074 36 H 3.746834 5.600235 3.120457 3.330844 4.069391 37 H 2.446242 6.533809 8.120393 5.261255 6.112226 38 H 4.426516 8.121262 9.446622 7.186917 8.107074 39 H 6.781201 9.962653 11.192867 9.467052 10.414469 40 H 7.129266 9.175153 9.048513 9.032861 9.976906 41 H 4.916751 7.104969 6.747063 6.577920 7.510295 42 H 5.281078 6.501222 2.250408 3.355811 3.543343 43 H 4.721242 6.970923 3.798041 2.593364 2.712174 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626481 6.143227 0.000000 10 N 15.698040 14.238667 13.664831 7.617199 0.000000 11 C 1.354237 1.321240 2.087673 7.827300 15.433473 12 C 1.319978 2.199025 1.342794 7.193369 14.600197 13 C 3.609803 2.430086 1.453920 4.889176 12.326501 14 C 4.486472 2.880752 2.439665 3.775063 11.375420 15 C 4.934563 3.746046 3.279894 3.615646 11.003982 16 C 5.574430 4.251398 4.213261 4.035679 11.158541 17 C 6.172471 5.211369 5.150325 4.823686 11.395141 18 C 6.436933 5.876231 5.513578 5.078570 11.246601 19 C 5.639513 5.326538 4.703857 5.040870 11.478321 20 C 4.723915 4.233008 3.487780 4.552424 11.529615 21 C 5.787413 4.346210 3.763532 2.408532 9.952750 22 C 7.089599 5.401375 5.044120 1.299799 8.874725 23 C 9.188478 7.251501 7.173740 2.306892 7.769128 24 C 9.305872 7.568108 7.248023 1.377289 6.864805 25 C 10.636288 8.980638 8.574176 2.458631 5.389956 26 C 11.809462 10.034526 9.734370 3.739734 4.831925 27 C 13.046618 11.337568 10.969809 4.878112 3.509089 28 C 13.227090 11.690747 11.177350 5.072406 2.596085 29 C 12.199757 10.809109 10.191134 4.224508 3.511077 30 C 10.870126 9.435247 8.851052 2.838970 4.834822 31 C 14.590734 13.100122 12.550105 6.477353 1.157612 32 H 2.149719 2.100819 3.128206 8.587251 16.199901 33 H 2.150171 3.226541 2.130195 7.327880 14.507256 34 H 5.887560 4.241432 4.478795 4.138276 11.253214 35 H 7.486025 6.960768 6.590450 5.458435 10.935084 36 H 6.039372 4.893840 4.043427 2.559213 9.706375 37 H 10.045538 8.026958 8.065918 3.349602 7.732664 38 H 11.842578 9.939690 9.776890 4.093347 5.635996 39 H 13.956346 12.175140 11.872946 5.844338 3.485514 40 H 12.526379 11.292022 10.572966 4.859951 3.488830 41 H 10.094563 8.810818 8.125449 2.462825 5.655025 42 H 3.931536 3.305123 2.068512 4.940590 12.117721 43 H 4.149552 2.779414 2.084639 5.089578 12.393334 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066968 3.616538 1.516420 0.000000 15 C 4.676461 4.121064 2.677140 1.553050 0.000000 16 C 5.084987 5.052640 3.893980 2.587391 1.485556 17 C 5.818202 5.750227 4.987501 3.821172 2.458094 18 C 6.383626 5.879934 5.296543 4.360875 2.818449 19 C 5.804050 4.925507 4.470899 3.850263 2.411076 20 C 4.852993 3.857259 3.146965 2.660950 1.475789 21 C 5.493314 4.794937 2.597010 1.473003 1.573815 22 C 6.621922 6.175713 3.877495 2.617573 2.674756 23 C 8.504891 8.400165 6.078514 4.784724 4.870689 24 C 8.806227 8.377454 6.026146 4.829346 4.735244 25 C 10.208460 9.648527 7.300147 6.183178 5.981317 26 C 11.287495 10.866858 8.476148 7.327365 7.203250 27 C 12.582482 12.059975 9.678799 8.578310 8.383235 28 C 12.899466 12.168102 9.857088 8.844621 8.528458 29 C 11.976206 11.101397 8.873593 7.931223 7.533717 30 C 10.609646 9.796491 7.547518 6.560835 6.197729 31 C 14.300702 13.508032 11.218202 10.242796 9.892372 32 H 1.080182 3.133708 4.461613 4.886383 5.452465 33 H 3.149319 1.080264 2.877210 4.056267 4.413423 34 H 5.162603 5.477417 4.171670 2.768573 2.226984 35 H 7.455825 6.930117 6.315235 5.339868 3.789321 36 H 5.967251 4.896831 2.761735 2.186803 2.209699 37 H 9.274322 9.322541 7.023345 5.725126 5.841820 38 H 11.206975 10.976340 8.572824 7.378618 7.373204 39 H 13.433220 12.999174 10.594031 9.473639 9.324880 40 H 12.412918 11.386677 9.261972 8.416088 7.936775 41 H 9.936253 8.986151 6.835909 5.934088 5.485800 42 H 4.143721 2.666385 1.087470 2.175094 2.893807 43 H 3.891676 3.178660 1.093822 2.118455 3.544383 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341322 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637011 3.726082 4.042533 3.613474 2.649806 22 C 3.097468 4.134099 4.642027 4.571621 3.881651 23 C 4.721933 5.567228 6.298805 6.602567 6.140444 24 C 4.844745 5.579282 6.000366 6.180880 5.787935 25 C 6.109245 6.671959 6.904161 7.109126 6.860883 26 C 7.188837 7.741393 8.087657 8.399764 8.168888 27 C 8.398829 8.849483 9.062702 9.375856 9.234568 28 C 8.675192 9.027069 9.014341 9.239460 9.182030 29 C 7.814299 8.138824 7.978442 8.091702 8.048276 30 C 6.498174 6.920118 6.855270 6.943159 6.804790 31 C 10.044063 10.325546 10.229850 10.459416 10.468145 32 H 5.624456 6.287812 6.981586 6.551035 5.704034 33 H 5.514413 6.119460 5.998732 4.877363 3.860794 34 H 1.082869 2.109427 3.402670 3.826424 3.433658 35 H 3.300079 2.196511 1.088147 2.160384 3.330341 36 H 3.479058 4.380028 4.355774 3.681795 2.727950 37 H 5.539050 6.326077 7.147829 7.559087 7.142760 38 H 7.240818 7.868373 8.398584 8.772622 8.478696 39 H 9.265879 9.718714 10.004127 10.373791 10.232468 40 H 8.309694 8.546205 8.204795 8.237446 8.268689 41 H 5.939068 6.334858 6.119259 6.073816 5.937197 42 H 4.303687 5.240184 5.250424 4.226595 2.929201 43 H 4.676743 5.873091 6.280572 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612461 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540363 1.474992 0.000000 26 C 6.096653 4.721579 3.025699 2.507501 1.400684 27 C 7.281068 5.973331 4.408638 3.778659 2.421836 28 C 7.448243 6.305877 5.210206 4.268736 2.793873 29 C 6.485287 5.516006 4.953151 3.763722 2.421258 30 C 5.124025 4.129927 3.771591 2.484610 1.400184 31 C 8.829335 7.726952 6.624582 5.707197 4.232345 32 H 6.324213 7.341401 9.051951 9.477348 10.910694 33 H 4.998288 6.448926 8.781619 8.594241 9.768832 34 H 2.970106 3.079358 4.282588 4.706868 6.058684 35 H 4.837259 5.239354 6.648667 6.261087 6.979160 36 H 1.085567 2.128806 4.482898 3.905452 4.935762 37 H 4.930873 3.482097 1.079996 2.211058 2.944123 38 H 6.291619 4.839799 2.726320 2.734083 2.161073 39 H 8.226940 6.869235 5.072846 4.655651 3.406704 40 H 6.948320 6.154778 5.896342 4.634406 3.406191 41 H 4.465019 3.728547 4.034508 2.672443 2.145048 42 H 2.753042 4.145750 6.481581 6.199492 7.340943 43 H 3.075688 4.099441 6.078713 6.108558 7.375706 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927225 13.250785 13.642166 12.773139 11.395633 33 H 11.045984 12.168937 12.156562 11.015752 9.766504 34 H 6.992598 8.273485 8.721592 8.003347 6.670855 35 H 8.112596 8.971673 8.841832 7.823179 6.825662 36 H 6.254483 7.317521 7.301001 6.214596 4.925027 37 H 2.915612 4.249232 5.284286 5.308986 4.310454 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153278 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599202 9.712118 9.736582 8.651650 7.385984 43 H 8.464718 9.675911 9.927440 9.023865 7.714115 31 32 33 34 35 31 C 0.000000 32 H 15.057696 0.000000 33 H 13.447751 4.164687 0.000000 34 H 10.120262 5.568088 6.084477 0.000000 35 H 9.972325 8.027510 6.989950 4.185320 0.000000 36 H 8.619999 6.894590 4.867183 3.980566 5.075980 37 H 6.627172 9.741464 9.759451 4.971511 7.439456 38 H 4.588165 11.771704 11.254453 6.884143 8.488958 39 H 2.671707 14.061522 13.147371 9.060026 9.897163 40 H 2.672988 13.255552 11.202668 8.618607 7.984001 41 H 4.603759 10.770582 8.884744 6.262358 6.127440 42 H 11.043851 5.193272 2.569258 4.791075 6.209944 43 H 11.286484 4.795485 3.539422 4.764886 7.280171 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604164 2.256746 0.000000 39 H 8.317320 4.704455 2.463049 0.000000 40 H 6.537945 6.330763 4.956914 4.297225 0.000000 41 H 4.120660 4.780229 4.292873 4.957263 2.486896 42 H 2.494101 7.490631 8.827261 10.679369 8.919896 43 H 3.224982 6.962232 8.493935 10.543498 9.465126 41 42 43 41 H 0.000000 42 H 6.569558 0.000000 43 H 7.090050 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253054 0.0636596 0.0617089 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4340994169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000104 0.000067 -0.000045 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2661 607. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2776 1250. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001868 -0.000000419 0.000000141 2 9 -0.000000586 -0.000002702 0.000000461 3 9 -0.000001901 0.000001360 -0.000000388 4 8 0.000001449 0.000000715 0.000000049 5 1 0.000001419 0.000000792 -0.000000176 6 7 -0.000000555 0.000002214 -0.000000183 7 7 0.000000765 0.000001469 0.000000051 8 7 -0.000000041 0.000002002 -0.000000402 9 7 0.000000156 0.000000156 0.000000147 10 7 -0.000000465 -0.000001581 0.000000387 11 6 0.000000540 0.000002262 -0.000000457 12 6 -0.000000887 0.000002486 -0.000000840 13 6 0.000000151 0.000002176 -0.000000315 14 6 0.000000106 0.000000283 0.000000107 15 6 -0.000001121 0.000001052 0.000000134 16 6 0.000000343 -0.000001188 0.000000263 17 6 -0.000001120 -0.000001887 -0.000000007 18 6 -0.000002382 -0.000001342 0.000000158 19 6 -0.000002199 -0.000000777 0.000000032 20 6 -0.000001965 0.000000013 -0.000000151 21 6 0.000000213 0.000000807 -0.000000511 22 6 0.000000457 -0.000000180 0.000000022 23 6 0.000001858 -0.000001093 0.000000412 24 6 0.000000976 -0.000000483 0.000000073 25 6 0.000000658 -0.000000892 -0.000000017 26 6 0.000001383 -0.000001370 0.000000515 27 6 0.000001116 -0.000001739 0.000000119 28 6 0.000000051 -0.000000949 0.000000572 29 6 -0.000000567 -0.000000849 -0.000000072 30 6 -0.000000334 -0.000000300 0.000000169 31 6 0.000000005 -0.000001650 -0.000000243 32 1 0.000000832 0.000001449 -0.000000005 33 1 -0.000001522 0.000002739 -0.000000529 34 1 0.000000535 -0.000001116 0.000000289 35 1 -0.000002628 -0.000002282 0.000000129 36 1 -0.000000684 0.000001033 -0.000000188 37 1 0.000002617 -0.000001279 0.000000270 38 1 0.000002245 -0.000001349 0.000000326 39 1 0.000001766 -0.000001792 0.000000343 40 1 -0.000001451 -0.000000636 0.000000006 41 1 -0.000000970 -0.000000283 0.000000067 42 1 -0.000000758 0.000002363 -0.000000424 43 1 0.000000629 0.000002765 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002765 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 0.000000337 RMS 0.000000088 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 28 DE= 3.68D-11 DEPred=-1.73D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00076 0.00215 0.00385 0.01038 0.01118 Eigenvalues --- 0.01370 0.01481 0.01631 0.01758 0.01801 Eigenvalues --- 0.01833 0.01893 0.01979 0.02046 0.02089 Eigenvalues --- 0.02125 0.02147 0.02155 0.02184 0.02195 Eigenvalues --- 0.02207 0.02216 0.02238 0.02396 0.02435 Eigenvalues --- 0.02507 0.02550 0.02566 0.02638 0.02716 Eigenvalues --- 0.03170 0.03333 0.04757 0.05450 0.05809 Eigenvalues --- 0.05933 0.06353 0.06527 0.07372 0.07470 Eigenvalues --- 0.08152 0.09197 0.09296 0.10997 0.12954 Eigenvalues --- 0.13050 0.14180 0.15801 0.15928 0.15976 Eigenvalues --- 0.15990 0.16002 0.16007 0.16080 0.16100 Eigenvalues --- 0.16627 0.17298 0.17947 0.20472 0.21625 Eigenvalues --- 0.22002 0.22257 0.22783 0.22940 0.23585 Eigenvalues --- 0.23786 0.24124 0.24307 0.24610 0.24830 Eigenvalues --- 0.25042 0.25233 0.25952 0.26993 0.28195 Eigenvalues --- 0.29324 0.29833 0.30913 0.31377 0.33023 Eigenvalues --- 0.33388 0.33631 0.34345 0.34742 0.34928 Eigenvalues --- 0.35053 0.35155 0.35266 0.35393 0.35420 Eigenvalues --- 0.35452 0.35556 0.35663 0.35828 0.35899 Eigenvalues --- 0.36223 0.36532 0.37808 0.40958 0.42109 Eigenvalues --- 0.42494 0.44062 0.45757 0.45774 0.46386 Eigenvalues --- 0.46798 0.47915 0.48575 0.48950 0.49774 Eigenvalues --- 0.50620 0.51606 0.52398 0.52544 0.53697 Eigenvalues --- 0.55013 0.56029 0.56949 0.58949 0.62329 Eigenvalues --- 0.64994 0.69638 1.29974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.18694744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37122 0.62878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 -0.00000 -0.00000 2.06702 R21 2.93484 0.00000 0.00000 0.00000 0.00001 2.93485 R22 2.78357 -0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 -0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 0.00000 2.05630 R31 2.50990 -0.00000 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0.01860 -0.00000 -0.00001 -0.00000 -0.00001 0.01860 D91 0.00753 0.00000 -0.00000 0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00001 0.00000 -0.00001 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D94 -0.00555 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 -0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 -0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00001 -0.00000 0.00001 3.12748 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 -0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 -0.00000 0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D111 -3.13941 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.415093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578321 5.333677 7.261298 2 9 0 -1.127515 7.968452 3.817402 3 9 0 3.875579 9.622283 3.827624 4 8 0 3.099152 5.642122 4.899180 5 1 0 3.278959 5.389133 3.971800 6 7 0 5.299207 7.394286 0.962003 7 7 0 4.424375 5.993426 2.492944 8 7 0 4.969130 7.070865 3.098484 9 7 0 2.035435 7.549767 8.474668 10 7 0 -0.329105 9.373855 15.482047 11 6 0 4.644346 6.235763 1.212881 12 6 0 5.481505 7.894430 2.169879 13 6 0 4.924533 7.192401 4.546628 14 6 0 3.516941 6.947939 5.055012 15 6 0 2.405365 8.022705 4.909235 16 6 0 1.045694 7.535072 4.562276 17 6 0 0.101546 8.395022 4.137208 18 6 0 0.338431 9.827052 4.264429 19 6 0 1.627522 10.192312 4.201381 20 6 0 2.655286 9.363442 4.345396 21 6 0 3.040039 7.600902 6.286247 22 6 0 2.257433 6.937834 7.349620 23 6 0 0.953177 5.546243 8.843936 24 6 0 1.296777 6.773815 9.340235 25 6 0 0.946970 7.315623 10.666764 26 6 0 0.339292 6.516337 11.643384 27 6 0 0.007415 7.041413 12.882015 28 6 0 0.286486 8.384017 13.162365 29 6 0 0.898666 9.190804 12.197730 30 6 0 1.225247 8.656067 10.960512 31 6 0 -0.054511 8.932873 14.447543 32 1 0 4.320342 5.552478 0.441559 33 1 0 5.958815 8.830799 2.419598 34 1 0 0.815537 6.482155 4.667149 35 1 0 -0.478146 10.461987 4.602252 36 1 0 3.661859 8.394638 6.688463 37 1 0 0.371217 4.766002 9.311844 38 1 0 0.130314 5.471093 11.442020 39 1 0 -0.461897 6.420085 13.636400 40 1 0 1.113107 10.229601 12.422690 41 1 0 1.699535 9.270393 10.204431 42 1 0 5.293348 8.179790 4.814266 43 1 0 5.569271 6.427046 4.988206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111164 0.000000 3 F 5.954801 5.269365 0.000000 4 O 2.826246 4.944367 4.194372 0.000000 5 H 3.703518 5.108203 4.277418 0.977941 0.000000 6 N 7.600804 7.055900 3.899035 4.838562 4.142573 7 N 5.592182 6.039735 3.905272 2.769405 1.965747 8 N 5.643087 6.204158 2.870058 2.963213 2.539208 9 N 2.567542 5.645323 5.410774 4.189834 5.146893 10 N 9.356389 11.776101 12.392202 11.733535 12.703618 11 C 6.840878 6.565068 4.347000 4.040896 3.192600 12 C 6.907594 6.811677 2.883157 4.265863 3.791390 13 C 4.692699 6.145023 2.742553 2.420676 2.508010 14 C 3.351386 4.913664 2.964325 1.379851 1.913076 15 C 3.667025 3.698146 2.426945 2.479640 2.928762 16 C 3.523428 2.337839 3.592272 2.813086 3.152965 17 C 4.616560 1.339712 3.980620 4.140615 4.377063 18 C 5.541568 2.408988 3.569895 5.053527 5.331741 19 C 5.742112 3.561351 2.349125 4.832892 5.084337 20 C 5.089336 4.066245 1.350631 3.788392 4.040256 21 C 2.868389 4.857859 3.290735 2.400889 3.210245 22 C 1.744223 4.999661 4.714777 2.896897 3.853785 23 C 1.714856 5.955033 7.093513 4.491714 5.401079 24 C 2.544650 6.148661 6.719589 4.924658 5.887826 25 C 3.990478 7.186337 7.789177 6.379461 7.346570 26 C 4.704950 8.093587 9.123504 7.339302 8.292493 27 C 6.080836 9.182303 10.178683 8.674243 9.634571 28 C 6.767274 9.460467 10.077316 9.149279 10.118830 29 C 6.301406 8.708011 8.894205 8.408574 9.369335 30 C 4.984689 7.551975 7.670458 7.023897 7.983276 31 C 8.201370 10.727597 11.344760 10.580447 11.550381 32 H 7.353597 6.849262 5.312867 4.622740 3.684258 33 H 7.406798 7.274171 2.636068 4.949107 4.629905 34 H 2.937762 2.589710 4.464199 2.444257 2.783282 35 H 6.131814 2.693583 4.501119 6.009686 6.344065 36 H 3.746833 5.600244 3.120447 3.330843 4.069390 37 H 2.446241 6.533818 8.120388 5.261256 6.112228 38 H 4.426516 8.121191 9.446609 7.186933 8.107088 39 H 6.781202 9.962590 11.192849 9.467064 10.414478 40 H 7.129268 9.175193 9.048494 9.032858 9.976903 41 H 4.916753 7.105027 6.747049 6.577915 7.510290 42 H 5.281075 6.501221 2.250404 3.355811 3.543342 43 H 4.721238 6.970915 3.798037 2.593361 2.712171 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192467 6.626481 6.143229 0.000000 10 N 15.698034 14.238668 13.664834 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193369 14.600195 13 C 3.609803 2.430086 1.453920 4.889181 12.326509 14 C 4.486471 2.880750 2.439665 3.775063 11.375421 15 C 4.934559 3.746042 3.279894 3.615637 11.003967 16 C 5.574420 4.251387 4.213256 4.035667 11.158521 17 C 6.172445 5.211344 5.150311 4.823685 11.395128 18 C 6.436899 5.876205 5.513562 5.078579 11.246597 19 C 5.639485 5.326517 4.703845 5.040875 11.478314 20 C 4.723901 4.232996 3.487774 4.552419 11.529601 21 C 5.787409 4.346207 3.763531 2.408533 9.952750 22 C 7.089597 5.401374 5.044121 1.299799 8.874725 23 C 9.188477 7.251503 7.173742 2.306892 7.769130 24 C 9.305870 7.568109 7.248026 1.377289 6.864805 25 C 10.636285 8.980640 8.574179 2.458631 5.389956 26 C 11.809464 10.034535 9.734383 3.739738 4.831925 27 C 13.046619 11.337575 10.969821 4.878114 3.509088 28 C 13.227085 11.690748 11.177353 5.072406 2.596085 29 C 12.199746 10.809104 10.191129 4.224505 3.511077 30 C 10.870116 9.435242 8.851046 2.838966 4.834822 31 C 14.590728 13.100122 12.550107 6.477353 1.157612 32 H 2.149719 2.100818 3.128206 8.587246 16.199893 33 H 2.150171 3.226541 2.130195 7.327880 14.507254 34 H 5.887562 4.241431 4.478797 4.138254 11.253184 35 H 7.485988 6.960742 6.590436 5.458454 10.935089 36 H 6.039368 4.893836 4.043425 2.559217 9.706378 37 H 10.045537 8.026959 8.065919 3.349602 7.732668 38 H 11.842588 9.939706 9.776912 4.093354 5.635994 39 H 13.956351 12.175151 11.872963 5.844341 3.485513 40 H 12.526364 11.292012 10.572953 4.859946 3.488831 41 H 10.094548 8.810806 8.125433 2.462817 5.655025 42 H 3.931537 3.305123 2.068512 4.940594 12.117727 43 H 4.149554 2.779415 2.084640 5.089589 12.393354 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616538 1.516420 0.000000 15 C 4.676455 4.121063 2.677143 1.553053 0.000000 16 C 5.084973 5.052635 3.893977 2.587388 1.485554 17 C 5.818171 5.750211 4.987496 3.821169 2.458094 18 C 6.383590 5.879913 5.296542 4.360877 2.818451 19 C 5.804019 4.925489 4.470899 3.850266 2.411077 20 C 4.852977 3.857251 3.146966 2.660951 1.475788 21 C 5.493310 4.794935 2.597010 1.473003 1.573814 22 C 6.621920 6.175713 3.877497 2.617573 2.674754 23 C 8.504891 8.400165 6.078516 4.784724 4.870687 24 C 8.806226 8.377454 6.026151 4.829347 4.735236 25 C 10.208457 9.648528 7.300154 6.183179 5.981306 26 C 11.287498 10.866867 8.476169 7.327372 7.203233 27 C 12.582484 12.059982 9.678818 8.578315 8.383217 28 C 12.899462 12.168101 9.857096 8.844622 8.528444 29 C 11.976198 11.101388 8.873589 7.931219 7.533709 30 C 10.609638 9.796482 7.547512 6.560830 6.197724 31 C 14.300697 13.508030 11.218210 10.242796 9.892357 32 H 1.080182 3.133708 4.461612 4.886380 5.452456 33 H 3.149318 1.080264 2.877211 4.056269 4.413424 34 H 5.162602 5.477421 4.171669 2.768570 2.226983 35 H 7.455786 6.930096 6.315237 5.339874 3.789324 36 H 5.967246 4.896828 2.761734 2.186802 2.209698 37 H 9.274321 9.322541 7.023346 5.725125 5.841818 38 H 11.206984 10.976357 8.572856 7.378630 7.373185 39 H 13.433224 12.999185 10.594057 9.473648 9.324859 40 H 12.412905 11.386661 9.261960 8.416080 7.936771 41 H 9.936240 8.986134 6.835890 5.934078 5.485803 42 H 4.143721 2.666387 1.087470 2.175095 2.893811 43 H 3.891677 3.178661 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744029 2.358596 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637010 3.726088 4.042546 3.613485 2.649808 22 C 3.097465 4.134106 4.642042 4.571632 3.881652 23 C 4.721929 5.567235 6.298820 6.602577 6.140443 24 C 4.844734 5.579281 6.000375 6.180885 5.787930 25 C 6.109229 6.671953 6.904165 7.109126 6.860875 26 C 7.188804 7.741360 8.087633 8.399746 8.168871 27 C 8.398796 8.849450 9.062679 9.375837 9.234550 28 C 8.675174 9.027059 9.014340 9.239456 9.182017 29 C 7.814297 8.138839 7.978468 8.091716 8.048272 30 C 6.498176 6.920139 6.855303 6.943178 6.804789 31 C 10.044043 10.325534 10.229847 10.459410 10.468131 32 H 5.624438 6.287775 6.981543 6.550999 5.704016 33 H 5.514412 6.119451 5.998720 4.877352 3.860792 34 H 1.082869 2.109426 3.402669 3.826425 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330341 36 H 3.479058 4.380038 4.355793 3.681812 2.727954 37 H 5.539049 6.326086 7.147846 7.559099 7.142761 38 H 7.240774 7.868320 8.398542 8.772593 8.478675 39 H 9.265837 9.718667 10.004089 10.373763 10.232445 40 H 8.309701 8.546236 8.204839 8.237471 8.268689 41 H 5.939088 6.334907 6.119322 6.073857 5.937206 42 H 4.303688 5.240185 5.250429 4.226601 2.929205 43 H 4.676739 5.873086 6.280572 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096657 4.721582 3.025698 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210208 4.268737 2.793873 29 C 6.485283 5.516004 4.953154 3.763722 2.421258 30 C 5.124021 4.129924 3.771595 2.484610 1.400184 31 C 8.829334 7.726951 6.624584 5.707197 4.232345 32 H 6.324207 7.341397 9.051949 9.477344 10.910689 33 H 4.998287 6.448927 8.781620 8.594243 9.768833 34 H 2.970098 3.079344 4.282572 4.706845 6.058657 35 H 4.837279 5.239377 6.648692 6.261106 6.979174 36 H 1.085567 2.128806 4.482899 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291628 4.839804 2.726314 2.734084 2.161074 39 H 8.226945 6.869238 5.072844 4.655651 3.406704 40 H 6.948313 6.154774 5.896346 4.634406 3.406192 41 H 4.465011 3.728543 4.034513 2.672443 2.145048 42 H 2.753042 4.145751 6.481581 6.199495 7.340948 43 H 3.075690 4.099445 6.078717 6.108569 7.375721 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927223 13.250781 13.642159 12.773130 11.395624 33 H 11.045995 12.168946 12.156561 11.015743 9.766494 34 H 6.992555 8.273443 8.721564 8.003334 6.670845 35 H 8.112576 8.971654 8.841841 7.823222 6.825713 36 H 6.254495 7.317531 7.301004 6.214591 4.925020 37 H 2.915608 4.249231 5.284290 5.308993 4.310462 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599220 9.712135 9.736587 8.651643 7.385975 43 H 8.464753 9.675945 9.927459 9.023866 7.714112 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447750 4.164686 0.000000 34 H 10.120233 5.568085 6.084482 0.000000 35 H 9.972332 8.027461 6.989937 4.185319 0.000000 36 H 8.620001 6.894583 4.867181 3.980560 5.076007 37 H 6.627176 9.741462 9.759451 4.971498 7.439484 38 H 4.588164 11.771707 11.254472 6.884087 8.488914 39 H 2.671707 14.061521 13.147385 9.059975 9.897123 40 H 2.672988 13.255539 11.202651 8.618603 7.984067 41 H 4.603759 10.770571 8.884725 6.262366 6.127528 42 H 11.043856 5.193272 2.569260 4.791075 6.209953 43 H 11.286503 4.795486 3.539423 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604183 2.256731 0.000000 39 H 8.317334 4.704450 2.463047 0.000000 40 H 6.537934 6.330772 4.956913 4.297225 0.000000 41 H 4.120643 4.780239 4.292873 4.957262 2.486895 42 H 2.494099 7.490630 8.827292 10.679394 8.919880 43 H 3.224983 6.962233 8.493987 10.543543 9.465114 41 42 43 41 H 0.000000 42 H 6.569535 0.000000 43 H 7.090027 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253062 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4346152548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000063 -0.000040 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2150 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 505. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3330 328. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001822 -0.000000504 0.000000150 2 9 -0.000000496 -0.000002744 0.000000448 3 9 -0.000001694 0.000001293 -0.000000446 4 8 0.000001366 0.000000687 0.000000087 5 1 0.000001416 0.000000774 -0.000000163 6 7 -0.000000580 0.000002150 -0.000000208 7 7 0.000000594 0.000001403 -0.000000203 8 7 -0.000000060 0.000002165 -0.000000193 9 7 0.000000211 0.000000032 0.000000292 10 7 -0.000000407 -0.000001619 0.000000311 11 6 0.000000537 0.000002001 -0.000000428 12 6 -0.000000781 0.000002537 -0.000000741 13 6 -0.000000064 0.000002117 -0.000000187 14 6 0.000000256 0.000000826 -0.000000201 15 6 -0.000000459 0.000000018 0.000000268 16 6 -0.000000344 -0.000001043 0.000000052 17 6 -0.000001099 -0.000001593 0.000000053 18 6 -0.000001807 -0.000001283 0.000000222 19 6 -0.000002948 -0.000001102 0.000000084 20 6 -0.000002030 0.000000705 -0.000000241 21 6 0.000000026 0.000000739 -0.000000358 22 6 0.000000471 -0.000000042 -0.000000078 23 6 0.000001886 -0.000000820 0.000000316 24 6 0.000000911 -0.000000647 0.000000123 25 6 0.000000703 -0.000000851 0.000000076 26 6 0.000001450 -0.000001260 0.000000342 27 6 0.000001241 -0.000001441 0.000000308 28 6 0.000000099 -0.000001181 0.000000287 29 6 -0.000000724 -0.000000849 0.000000087 30 6 -0.000000412 -0.000000517 0.000000138 31 6 -0.000000089 -0.000001569 -0.000000068 32 1 0.000000871 0.000001462 -0.000000070 33 1 -0.000001551 0.000002836 -0.000000489 34 1 0.000000604 -0.000001279 0.000000216 35 1 -0.000002506 -0.000002345 0.000000175 36 1 -0.000000628 0.000001241 -0.000000147 37 1 0.000002586 -0.000001311 0.000000302 38 1 0.000002312 -0.000001446 0.000000355 39 1 0.000001833 -0.000001833 0.000000359 40 1 -0.000001506 -0.000000622 -0.000000028 41 1 -0.000001017 -0.000000217 -0.000000027 42 1 -0.000000733 0.000002476 -0.000000418 43 1 0.000000738 0.000002658 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002948 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000097 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 29 DE= -6.59D-11 DEPred=-3.42D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00246 0.00581 0.01057 0.01135 Eigenvalues --- 0.01373 0.01559 0.01636 0.01756 0.01807 Eigenvalues --- 0.01882 0.01914 0.01981 0.02050 0.02091 Eigenvalues --- 0.02127 0.02146 0.02158 0.02187 0.02201 Eigenvalues --- 0.02211 0.02221 0.02254 0.02392 0.02443 Eigenvalues --- 0.02509 0.02547 0.02576 0.02641 0.02973 Eigenvalues --- 0.03198 0.03344 0.04738 0.05580 0.05862 Eigenvalues --- 0.06036 0.06399 0.06598 0.07383 0.07715 Eigenvalues --- 0.08177 0.09204 0.09703 0.11018 0.12876 Eigenvalues --- 0.13151 0.14393 0.15811 0.15923 0.15978 Eigenvalues --- 0.15991 0.16003 0.16007 0.16091 0.16167 Eigenvalues --- 0.16666 0.17652 0.18004 0.20661 0.21688 Eigenvalues --- 0.22011 0.22303 0.22910 0.23104 0.23647 Eigenvalues --- 0.23853 0.24246 0.24322 0.24677 0.24977 Eigenvalues --- 0.25174 0.25955 0.26198 0.27418 0.28466 Eigenvalues --- 0.29436 0.29881 0.31102 0.31490 0.33122 Eigenvalues --- 0.33436 0.33830 0.34385 0.34751 0.34948 Eigenvalues --- 0.35064 0.35167 0.35270 0.35394 0.35421 Eigenvalues --- 0.35452 0.35564 0.35675 0.35892 0.35900 Eigenvalues --- 0.36253 0.36692 0.37980 0.41630 0.42369 Eigenvalues --- 0.42532 0.44417 0.45782 0.46366 0.46644 Eigenvalues --- 0.47319 0.48081 0.48749 0.49370 0.50283 Eigenvalues --- 0.51581 0.51834 0.52569 0.53535 0.54861 Eigenvalues --- 0.55304 0.56945 0.58301 0.60015 0.63714 Eigenvalues --- 0.66772 0.84189 1.31043 Eigenvalue 1 is 5.55D-05 Eigenvector: D87 D88 D85 D86 D51 1 0.45815 0.45685 0.43349 0.43219 -0.12258 D52 D54 D53 D58 D57 1 -0.12133 0.11379 0.11241 0.11183 0.11045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.44877832D-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: 0.35949 0.64051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 -0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 -0.00000 0.00000 -0.00000 2.49678 R11 2.53751 0.00000 -0.00000 0.00000 -0.00000 2.53751 R12 2.74751 0.00000 -0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 -0.00000 0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 0.00000 2.06702 R21 2.93485 0.00000 -0.00000 0.00000 -0.00000 2.93484 R22 2.78357 -0.00000 0.00000 -0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 -0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 -0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 -0.00000 0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 -0.00000 0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 -0.00000 0.00000 2.05142 R34 2.58506 -0.00000 -0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 0.00000 -0.00000 2.64691 R38 2.64596 0.00000 -0.00000 0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 0.00000 2.04994 R41 2.64498 -0.00000 -0.00000 0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 0.00000 2.04755 A1 1.55200 -0.00000 0.00000 -0.00000 0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 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0.00000 0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13487 -0.00000 -0.00000 0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 -0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00606 D96 3.13671 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 -0.00000 -0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13941 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.084271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578307 5.333681 7.261293 2 9 0 -1.127513 7.968478 3.817400 3 9 0 3.875590 9.622280 3.827626 4 8 0 3.099142 5.642121 4.899178 5 1 0 3.278948 5.389133 3.971797 6 7 0 5.299216 7.394277 0.962005 7 7 0 4.424369 5.993423 2.492943 8 7 0 4.969129 7.070857 3.098485 9 7 0 2.035433 7.549766 8.474667 10 7 0 -0.329105 9.373851 15.482048 11 6 0 4.644346 6.235758 1.212881 12 6 0 5.481513 7.894419 2.169882 13 6 0 4.924531 7.192391 4.546630 14 6 0 3.516938 6.947936 5.055011 15 6 0 2.405367 8.022707 4.909233 16 6 0 1.045694 7.535082 4.562272 17 6 0 0.101551 8.395039 4.137207 18 6 0 0.338443 9.827068 4.264435 19 6 0 1.627537 10.192321 4.201387 20 6 0 2.655295 9.363444 4.345398 21 6 0 3.040037 7.600900 6.286246 22 6 0 2.257427 6.937835 7.349618 23 6 0 0.953166 5.546246 8.843932 24 6 0 1.296772 6.773816 9.340233 25 6 0 0.946968 7.315623 10.666764 26 6 0 0.339334 6.516324 11.643399 27 6 0 0.007457 7.041398 12.882031 28 6 0 0.286485 8.384014 13.162365 29 6 0 0.898623 9.190814 12.197715 30 6 0 1.225204 8.656079 10.960495 31 6 0 -0.054511 8.932869 14.447544 32 1 0 4.320340 5.552477 0.441557 33 1 0 5.958829 8.830784 2.419604 34 1 0 0.815531 6.482166 4.667140 35 1 0 -0.478130 10.462006 4.602262 36 1 0 3.661860 8.394633 6.688464 37 1 0 0.371199 4.766009 9.311839 38 1 0 0.130393 5.471070 11.442048 39 1 0 -0.461821 6.420060 13.636429 40 1 0 1.113031 10.229621 12.422662 41 1 0 1.699460 9.270415 10.204403 42 1 0 5.293351 8.179778 4.814269 43 1 0 5.569265 6.427032 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111165 0.000000 3 F 5.954802 5.269365 0.000000 4 O 2.826245 4.944369 4.194373 0.000000 5 H 3.703517 5.108204 4.277418 0.977941 0.000000 6 N 7.600805 7.055907 3.899037 4.838564 4.142575 7 N 5.592182 6.039737 3.905272 2.769406 1.965748 8 N 5.643087 6.204160 2.870059 2.963213 2.539209 9 N 2.567542 5.645324 5.410775 4.189834 5.146892 10 N 9.356388 11.776100 12.392204 11.733534 12.703617 11 C 6.840880 6.565073 4.347000 4.040897 3.192602 12 C 6.907595 6.811683 2.883159 4.265864 3.791391 13 C 4.692698 6.145024 2.742554 2.420676 2.508011 14 C 3.351386 4.913665 2.964325 1.379851 1.913076 15 C 3.667026 3.698145 2.426945 2.479639 2.928761 16 C 3.523430 2.337839 3.592272 2.813086 3.152964 17 C 4.616561 1.339712 3.980620 4.140616 4.377063 18 C 5.541566 2.408988 3.569895 5.053527 5.331741 19 C 5.742111 3.561351 2.349125 4.832893 5.084337 20 C 5.089336 4.066245 1.350631 3.788392 4.040256 21 C 2.868389 4.857858 3.290736 2.400889 3.210244 22 C 1.744223 4.999661 4.714777 2.896897 3.853784 23 C 1.714856 5.955036 7.093515 4.491714 5.401079 24 C 2.544650 6.148664 6.719591 4.924657 5.887825 25 C 3.990478 7.186339 7.789178 6.379460 7.346569 26 C 4.704950 8.093618 9.123507 7.339298 8.292489 27 C 6.080836 9.182329 10.178687 8.674240 9.634568 28 C 6.767273 9.460467 10.077318 9.149278 10.118829 29 C 6.301405 8.707985 8.894205 8.408576 9.369336 30 C 4.984687 7.551946 7.670458 7.023899 7.983277 31 C 8.201369 10.727597 11.344763 10.580446 11.550380 32 H 7.353599 6.849268 5.312867 4.622742 3.684260 33 H 7.406798 7.274176 2.636072 4.949108 4.629906 34 H 2.937767 2.589711 4.464198 2.444257 2.783279 35 H 6.131810 2.693583 4.501119 6.009685 6.344064 36 H 3.746833 5.600242 3.120448 3.330844 4.069390 37 H 2.446242 6.533820 8.120389 5.261257 6.112228 38 H 4.426516 8.121246 9.446612 7.186924 8.107081 39 H 6.781202 9.962634 11.192853 9.467058 10.414474 40 H 7.129266 9.175148 9.048494 9.032862 9.976905 41 H 4.916752 7.104971 6.747047 6.577920 7.510293 42 H 5.281075 6.501222 2.250406 3.355811 3.543343 43 H 4.721238 6.970916 3.798038 2.593361 2.712172 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192468 6.626481 6.143229 0.000000 10 N 15.698036 14.238668 13.664834 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433469 12 C 1.319978 2.199025 1.342794 7.193369 14.600197 13 C 3.609803 2.430086 1.453920 4.889180 12.326509 14 C 4.486472 2.880750 2.439665 3.775063 11.375421 15 C 4.934560 3.746041 3.279894 3.615639 11.003970 16 C 5.574423 4.251386 4.213256 4.035670 11.158524 17 C 6.172451 5.211346 5.150313 4.823686 11.395128 18 C 6.436907 5.876207 5.513564 5.078576 11.246594 19 C 5.639492 5.326519 4.703847 5.040873 11.478312 20 C 4.723905 4.232996 3.487775 4.552419 11.529602 21 C 5.787411 4.346207 3.763531 2.408532 9.952750 22 C 7.089598 5.401374 5.044120 1.299799 8.874725 23 C 9.188479 7.251503 7.173742 2.306892 7.769128 24 C 9.305871 7.568109 7.248025 1.377289 6.864805 25 C 10.636286 8.980639 8.574178 2.458631 5.389956 26 C 11.809462 10.034530 9.734376 3.739735 4.831925 27 C 13.046618 11.337571 10.969814 4.878113 3.509088 28 C 13.227087 11.690748 11.177353 5.072406 2.596085 29 C 12.199751 10.809107 10.191134 4.224507 3.511077 30 C 10.870120 9.435245 8.851052 2.838969 4.834822 31 C 14.590730 13.100122 12.550107 6.477353 1.157612 32 H 2.149719 2.100818 3.128206 8.587247 16.199895 33 H 2.150171 3.226541 2.130195 7.327881 14.507256 34 H 5.887563 4.241429 4.478796 4.138259 11.253189 35 H 7.485997 6.960744 6.590438 5.458449 10.935083 36 H 6.039369 4.893836 4.043425 2.559216 9.706378 37 H 10.045539 8.026960 8.065919 3.349602 7.732665 38 H 11.842582 9.939697 9.776898 4.093349 5.635995 39 H 13.956348 12.175145 11.872953 5.844339 3.485514 40 H 12.526371 11.292018 10.572964 4.859950 3.488830 41 H 10.094555 8.810813 8.125445 2.462823 5.655025 42 H 3.931537 3.305123 2.068512 4.940593 12.117728 43 H 4.149553 2.779415 2.084639 5.089588 12.393353 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616539 1.516420 0.000000 15 C 4.676455 4.121064 2.677142 1.553053 0.000000 16 C 5.084974 5.052638 3.893978 2.587389 1.485555 17 C 5.818176 5.750216 4.987497 3.821170 2.458094 18 C 6.383595 5.879919 5.296542 4.360876 2.818450 19 C 5.804024 4.925495 4.470900 3.850266 2.411077 20 C 4.852979 3.857254 3.146966 2.660951 1.475788 21 C 5.493310 4.794936 2.597011 1.473003 1.573814 22 C 6.621921 6.175714 3.877497 2.617573 2.674755 23 C 8.504892 8.400166 6.078515 4.784724 4.870689 24 C 8.806226 8.377455 6.026150 4.829346 4.735238 25 C 10.208458 9.648528 7.300153 6.183179 5.981309 26 C 11.287496 10.866861 8.476157 7.327367 7.203241 27 C 12.582482 12.059978 9.678808 8.578312 8.383224 28 C 12.899463 12.168102 9.857096 8.844622 8.528447 29 C 11.976200 11.101394 8.873597 7.931222 7.533706 30 C 10.609641 9.796488 7.547521 6.560834 6.197719 31 C 14.300698 13.508031 11.218210 10.242796 9.892359 32 H 1.080182 3.133708 4.461612 4.886381 5.452456 33 H 3.149318 1.080264 2.877211 4.056269 4.413426 34 H 5.162601 5.477421 4.171669 2.768571 2.226983 35 H 7.455792 6.930102 6.315237 5.339872 3.789323 36 H 5.967247 4.896829 2.761735 2.186802 2.209698 37 H 9.274323 9.322543 7.023346 5.725125 5.841820 38 H 11.206979 10.976346 8.572835 7.378622 7.373197 39 H 13.433222 12.999178 10.594042 9.473642 9.324869 40 H 12.412909 11.386672 9.261975 8.416086 7.936764 41 H 9.936245 8.986145 6.835910 5.934085 5.485791 42 H 4.143720 2.666386 1.087470 2.175094 2.893811 43 H 3.891677 3.178660 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744030 2.358596 1.341323 0.000000 20 C 2.445559 2.739117 2.364171 1.328181 0.000000 21 C 2.637010 3.726087 4.042543 3.613483 2.649807 22 C 3.097467 4.134105 4.642039 4.571630 3.881651 23 C 4.721933 5.567237 6.298819 6.602577 6.140445 24 C 4.844738 5.579283 6.000373 6.180884 5.787931 25 C 6.109233 6.671954 6.904163 7.109126 6.860876 26 C 7.188823 7.741384 8.087654 8.399760 8.168880 27 C 8.398813 8.849471 9.062697 9.375850 9.234558 28 C 8.675177 9.027059 9.014337 9.239455 9.182018 29 C 7.814286 8.138818 7.978443 8.091699 8.048266 30 C 6.498163 6.920115 6.855274 6.943160 6.804781 31 C 10.044046 10.325534 10.229844 10.459409 10.468133 32 H 5.624439 6.287779 6.981549 6.551004 5.704017 33 H 5.514415 6.119456 5.998726 4.877358 3.860795 34 H 1.082869 2.109427 3.402669 3.826426 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330341 36 H 3.479058 4.380035 4.355788 3.681807 2.727953 37 H 5.539052 6.326087 7.147844 7.559098 7.142762 38 H 7.240804 7.868362 8.398579 8.772618 8.478688 39 H 9.265862 9.718700 10.004119 10.373784 10.232457 40 H 8.309681 8.546200 8.204798 8.237443 8.268678 41 H 5.939060 6.334860 6.119269 6.073820 5.937189 42 H 4.303688 5.240185 5.250428 4.226601 2.929206 43 H 4.676740 5.873087 6.280572 5.507605 4.186519 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096654 4.721580 3.025699 2.507501 1.400684 27 C 7.281068 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268736 2.793873 29 C 6.485286 5.516005 4.953151 3.763722 2.421258 30 C 5.124024 4.129926 3.771592 2.484610 1.400184 31 C 8.829334 7.726951 6.624582 5.707197 4.232345 32 H 6.324208 7.341398 9.051951 9.477345 10.910690 33 H 4.998288 6.448928 8.781620 8.594243 9.768833 34 H 2.970100 3.079348 4.282579 4.706852 6.058664 35 H 4.837274 5.239372 6.648689 6.261102 6.979170 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930874 3.482097 1.079996 2.211058 2.944123 38 H 6.291621 4.839800 2.726318 2.734083 2.161073 39 H 8.226942 6.869235 5.072845 4.655651 3.406704 40 H 6.948318 6.154777 5.896343 4.634406 3.406191 41 H 4.465017 3.728546 4.034509 2.672443 2.145048 42 H 2.753042 4.145751 6.481580 6.199494 7.340947 43 H 3.075690 4.099445 6.078715 6.108567 7.375719 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927224 13.250782 13.642160 12.773131 11.395625 33 H 11.045988 12.168940 12.156562 11.015750 9.766502 34 H 6.992576 8.273461 8.721569 8.003326 6.670836 35 H 8.112599 8.971674 8.841836 7.823189 6.825676 36 H 6.254487 7.317525 7.301004 6.214598 4.925028 37 H 2.915611 4.249232 5.284287 5.308988 4.310456 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599208 9.712125 9.736587 8.651653 7.385986 43 H 8.464735 9.675929 9.927457 9.023879 7.714127 31 32 33 34 35 31 C 0.000000 32 H 15.057690 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120238 5.568084 6.084484 0.000000 35 H 9.972326 8.027468 6.989944 4.185319 0.000000 36 H 8.620002 6.894584 4.867182 3.980561 5.076001 37 H 6.627172 9.741465 9.759452 4.971504 7.439480 38 H 4.588164 11.771707 11.254459 6.884120 8.488959 39 H 2.671707 14.061522 13.147376 9.060001 9.897159 40 H 2.672988 13.255541 11.202664 8.618587 7.984012 41 H 4.603759 10.770572 8.884739 6.262343 6.127460 42 H 11.043856 5.193271 2.569259 4.791076 6.209952 43 H 11.286502 4.795486 3.539422 4.764883 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604169 2.256743 0.000000 39 H 8.317325 4.704453 2.463048 0.000000 40 H 6.537946 6.330765 4.956914 4.297225 0.000000 41 H 4.120659 4.780232 4.292873 4.957263 2.486895 42 H 2.494100 7.490630 8.827270 10.679378 8.919898 43 H 3.224984 6.962232 8.493954 10.543518 9.465137 41 42 43 41 H 0.000000 42 H 6.569558 0.000000 43 H 7.090057 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345078789 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000035 0.000025 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2244 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2423 1998. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001880 -0.000000472 0.000000176 2 9 -0.000000590 -0.000002725 0.000000405 3 9 -0.000001995 0.000001247 -0.000000333 4 8 0.000001381 0.000000563 -0.000000073 5 1 0.000001401 0.000000817 -0.000000006 6 7 -0.000000580 0.000002256 -0.000000299 7 7 0.000000769 0.000001594 -0.000000090 8 7 -0.000000079 0.000002072 -0.000000328 9 7 0.000000222 0.000000079 -0.000000017 10 7 -0.000000405 -0.000001633 0.000000265 11 6 0.000000452 0.000001935 -0.000000383 12 6 -0.000000841 0.000002466 -0.000000562 13 6 0.000000154 0.000002167 -0.000000361 14 6 0.000000187 0.000000622 -0.000000119 15 6 -0.000000667 0.000000509 0.000000178 16 6 -0.000000101 -0.000001098 0.000000173 17 6 -0.000001136 -0.000001977 0.000000169 18 6 -0.000002235 -0.000001244 0.000000071 19 6 -0.000002351 -0.000000914 0.000000048 20 6 -0.000001743 0.000000403 -0.000000210 21 6 0.000000005 0.000000815 -0.000000282 22 6 0.000000455 0.000000037 0.000000094 23 6 0.000001796 -0.000001042 0.000000252 24 6 0.000001062 -0.000000557 0.000000045 25 6 0.000000670 -0.000000864 0.000000130 26 6 0.000001351 -0.000001351 0.000000420 27 6 0.000001150 -0.000001558 0.000000229 28 6 0.000000081 -0.000001100 0.000000390 29 6 -0.000000630 -0.000000822 0.000000060 30 6 -0.000000312 -0.000000385 0.000000119 31 6 -0.000000092 -0.000001557 -0.000000023 32 1 0.000000844 0.000001441 -0.000000108 33 1 -0.000001538 0.000002821 -0.000000511 34 1 0.000000598 -0.000001132 0.000000229 35 1 -0.000002611 -0.000002271 0.000000190 36 1 -0.000000680 0.000001112 -0.000000203 37 1 0.000002594 -0.000001301 0.000000306 38 1 0.000002255 -0.000001392 0.000000331 39 1 0.000001763 -0.000001812 0.000000344 40 1 -0.000001442 -0.000000631 0.000000002 41 1 -0.000000961 -0.000000264 0.000000022 42 1 -0.000000755 0.000002432 -0.000000408 43 1 0.000000670 0.000002714 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002821 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000049 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 30 DE= 2.55D-11 DEPred=-5.08D-11 R=-5.01D-01 Trust test=-5.01D-01 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00225 0.00382 0.01053 0.01117 Eigenvalues --- 0.01338 0.01530 0.01637 0.01742 0.01801 Eigenvalues --- 0.01845 0.01891 0.01985 0.02044 0.02091 Eigenvalues --- 0.02127 0.02147 0.02158 0.02188 0.02201 Eigenvalues --- 0.02211 0.02221 0.02253 0.02400 0.02441 Eigenvalues --- 0.02508 0.02548 0.02567 0.02641 0.02825 Eigenvalues --- 0.03197 0.03326 0.04823 0.05486 0.05825 Eigenvalues --- 0.05938 0.06323 0.06574 0.07396 0.07524 Eigenvalues --- 0.08178 0.09175 0.09417 0.10709 0.12700 Eigenvalues --- 0.13002 0.13827 0.15803 0.15949 0.15975 Eigenvalues --- 0.15990 0.16003 0.16007 0.16078 0.16139 Eigenvalues --- 0.16673 0.17122 0.17992 0.20584 0.21477 Eigenvalues --- 0.22002 0.22270 0.22848 0.23011 0.23571 Eigenvalues --- 0.23812 0.24172 0.24316 0.24602 0.24876 Eigenvalues --- 0.25083 0.25278 0.25958 0.27172 0.28371 Eigenvalues --- 0.29333 0.29872 0.30900 0.31340 0.32965 Eigenvalues --- 0.33420 0.33664 0.34354 0.34762 0.34944 Eigenvalues --- 0.35073 0.35169 0.35265 0.35394 0.35422 Eigenvalues --- 0.35457 0.35559 0.35676 0.35868 0.35899 Eigenvalues --- 0.36280 0.36814 0.37702 0.41276 0.42346 Eigenvalues --- 0.42558 0.44128 0.45782 0.46323 0.46383 Eigenvalues --- 0.46980 0.48023 0.48449 0.49204 0.50109 Eigenvalues --- 0.51092 0.51518 0.52506 0.52938 0.53732 Eigenvalues --- 0.55078 0.56308 0.56948 0.59110 0.62435 Eigenvalues --- 0.65373 0.68677 1.30059 Eigenvalue 1 is 9.34D-05 Eigenvector: D87 D88 D85 D86 D75 1 -0.41965 -0.41252 -0.40179 -0.39466 0.17426 D76 D77 D78 D79 D80 1 0.16741 0.16331 0.15647 0.15569 0.14885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.92838056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74938 0.25062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 -0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 -0.00000 0.00000 0.00000 2.74751 R13 2.45626 -0.00000 -0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 0.00000 -0.00000 2.06702 R21 2.93484 0.00000 0.00000 0.00000 0.00000 2.93484 R22 2.78357 0.00000 -0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 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1.87155 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 -0.00000 0.00000 0.00000 2.09538 A7 2.27737 0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 0.00000 -0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 -0.00000 -0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 -0.00000 0.00000 0.00000 2.14166 A15 1.92721 0.00000 -0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 -0.00000 -0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 -0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 0.00000 -0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 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-0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D111 -3.13941 -0.00000 -0.00000 -0.00000 -0.00000 -3.13941 D112 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.161981D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578310 5.333680 7.261294 2 9 0 -1.127514 7.968471 3.817401 3 9 0 3.875587 9.622281 3.827623 4 8 0 3.099144 5.642121 4.899178 5 1 0 3.278950 5.389134 3.971797 6 7 0 5.299215 7.394279 0.962005 7 7 0 4.424371 5.993424 2.492943 8 7 0 4.969130 7.070859 3.098485 9 7 0 2.035433 7.549766 8.474667 10 7 0 -0.329103 9.373852 15.482048 11 6 0 4.644347 6.235759 1.212880 12 6 0 5.481512 7.894422 2.169882 13 6 0 4.924531 7.192394 4.546629 14 6 0 3.516939 6.947936 5.055011 15 6 0 2.405367 8.022706 4.909234 16 6 0 1.045693 7.535080 4.562274 17 6 0 0.101549 8.395035 4.137208 18 6 0 0.338439 9.827064 4.264434 19 6 0 1.627532 10.192318 4.201385 20 6 0 2.655293 9.363443 4.345397 21 6 0 3.040037 7.600901 6.286246 22 6 0 2.257429 6.937834 7.349618 23 6 0 0.953168 5.546245 8.843933 24 6 0 1.296773 6.773815 9.340234 25 6 0 0.946968 7.315623 10.666764 26 6 0 0.339323 6.516327 11.643395 27 6 0 0.007447 7.041402 12.882027 28 6 0 0.286486 8.384015 13.162365 29 6 0 0.898633 9.190812 12.197718 30 6 0 1.225214 8.656076 10.960499 31 6 0 -0.054511 8.932870 14.447543 32 1 0 4.320342 5.552477 0.441558 33 1 0 5.958827 8.830787 2.419602 34 1 0 0.815532 6.482163 4.667143 35 1 0 -0.478134 10.462001 4.602261 36 1 0 3.661860 8.394634 6.688464 37 1 0 0.371202 4.766008 9.311840 38 1 0 0.130373 5.471075 11.442041 39 1 0 -0.461839 6.420066 13.636422 40 1 0 1.113049 10.229616 12.422668 41 1 0 1.699478 9.270409 10.204409 42 1 0 5.293350 8.179781 4.814268 43 1 0 5.569267 6.427037 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111164 0.000000 3 F 5.954802 5.269364 0.000000 4 O 2.826246 4.944368 4.194372 0.000000 5 H 3.703518 5.108204 4.277417 0.977941 0.000000 6 N 7.600806 7.055907 3.899036 4.838564 4.142575 7 N 5.592182 6.039737 3.905271 2.769405 1.965748 8 N 5.643087 6.204161 2.870058 2.963213 2.539209 9 N 2.567542 5.645323 5.410776 4.189834 5.146893 10 N 9.356388 11.776100 12.392205 11.733534 12.703618 11 C 6.840880 6.565074 4.346999 4.040897 3.192601 12 C 6.907595 6.811683 2.883158 4.265864 3.791391 13 C 4.692699 6.145024 2.742554 2.420677 2.508011 14 C 3.351386 4.913665 2.964326 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479640 2.928761 16 C 3.523429 2.337839 3.592272 2.813087 3.152964 17 C 4.616560 1.339712 3.980620 4.140616 4.377063 18 C 5.541565 2.408988 3.569895 5.053527 5.331742 19 C 5.742110 3.561351 2.349125 4.832892 5.084336 20 C 5.089336 4.066245 1.350631 3.788392 4.040255 21 C 2.868389 4.857858 3.290737 2.400889 3.210244 22 C 1.744223 4.999660 4.714778 2.896897 3.853785 23 C 1.714856 5.955034 7.093515 4.491715 5.401080 24 C 2.544650 6.148662 6.719591 4.924657 5.887825 25 C 3.990478 7.186338 7.789179 6.379460 7.346569 26 C 4.704950 8.093609 9.123508 7.339299 8.292490 27 C 6.080836 9.182322 10.178687 8.674241 9.634569 28 C 6.767274 9.460466 10.077319 9.149278 10.118829 29 C 6.301405 8.707991 8.894206 8.408576 9.369336 30 C 4.984688 7.551952 7.670459 7.023899 7.983277 31 C 8.201369 10.727596 11.344763 10.580447 11.550381 32 H 7.353599 6.849268 5.312866 4.622741 3.684259 33 H 7.406799 7.274177 2.636072 4.949108 4.629906 34 H 2.937765 2.589710 4.464198 2.444257 2.783280 35 H 6.131810 2.693583 4.501120 6.009686 6.344064 36 H 3.746833 5.600243 3.120450 3.330844 4.069390 37 H 2.446242 6.533818 8.120390 5.261257 6.112229 38 H 4.426516 8.121231 9.446612 7.186927 8.107083 39 H 6.781202 9.962622 11.192853 9.467060 10.414476 40 H 7.129267 9.175158 9.048495 9.032862 9.976905 41 H 4.916752 7.104984 6.747049 6.577919 7.510293 42 H 5.281075 6.501221 2.250405 3.355811 3.543343 43 H 4.721238 6.970916 3.798038 2.593362 2.712173 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192468 6.626481 6.143229 0.000000 10 N 15.698036 14.238668 13.664834 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433469 12 C 1.319978 2.199025 1.342794 7.193370 14.600196 13 C 3.609803 2.430086 1.453920 4.889180 12.326509 14 C 4.486472 2.880750 2.439665 3.775063 11.375421 15 C 4.934561 3.746042 3.279894 3.615638 11.003968 16 C 5.574424 4.251387 4.213257 4.035669 11.158522 17 C 6.172452 5.211346 5.150314 4.823685 11.395127 18 C 6.436908 5.876208 5.513565 5.078576 11.246594 19 C 5.639491 5.326518 4.703846 5.040873 11.478312 20 C 4.723905 4.232996 3.487775 4.552419 11.529602 21 C 5.787411 4.346207 3.763531 2.408532 9.952750 22 C 7.089599 5.401374 5.044121 1.299799 8.874725 23 C 9.188479 7.251503 7.173742 2.306892 7.769129 24 C 9.305871 7.568109 7.248025 1.377289 6.864805 25 C 10.636286 8.980639 8.574179 2.458631 5.389956 26 C 11.809463 10.034531 9.734378 3.739736 4.831925 27 C 13.046619 11.337572 10.969816 4.878113 3.509088 28 C 13.227087 11.690748 11.177353 5.072406 2.596084 29 C 12.199750 10.809106 10.191133 4.224507 3.511077 30 C 10.870120 9.435244 8.851050 2.838968 4.834822 31 C 14.590730 13.100122 12.550107 6.477353 1.157612 32 H 2.149719 2.100818 3.128206 8.587247 16.199894 33 H 2.150171 3.226541 2.130195 7.327881 14.507256 34 H 5.887564 4.241430 4.478797 4.138257 11.253187 35 H 7.485997 6.960744 6.590438 5.458449 10.935083 36 H 6.039369 4.893836 4.043425 2.559216 9.706378 37 H 10.045539 8.026960 8.065920 3.349602 7.732666 38 H 11.842584 9.939699 9.776902 4.093350 5.635995 39 H 13.956349 12.175146 11.872955 5.844339 3.485513 40 H 12.526369 11.292016 10.572961 4.859949 3.488831 41 H 10.094554 8.810811 8.125442 2.462821 5.655025 42 H 3.931537 3.305123 2.068512 4.940593 12.117727 43 H 4.149553 2.779416 2.084640 5.089588 12.393352 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616539 1.516420 0.000000 15 C 4.676456 4.121065 2.677142 1.553053 0.000000 16 C 5.084975 5.052639 3.893978 2.587389 1.485555 17 C 5.818176 5.750217 4.987497 3.821170 2.458094 18 C 6.383595 5.879920 5.296542 4.360877 2.818450 19 C 5.804023 4.925495 4.470899 3.850266 2.411077 20 C 4.852979 3.857254 3.146966 2.660951 1.475788 21 C 5.493311 4.794936 2.597010 1.473003 1.573814 22 C 6.621921 6.175714 3.877497 2.617573 2.674754 23 C 8.504892 8.400167 6.078516 4.784724 4.870688 24 C 8.806227 8.377455 6.026150 4.829346 4.735237 25 C 10.208458 9.648528 7.300153 6.183179 5.981308 26 C 11.287497 10.866863 8.476160 7.327369 7.203238 27 C 12.582483 12.059979 9.678811 8.578313 8.383222 28 C 12.899463 12.168102 9.857096 8.844622 8.528445 29 C 11.976200 11.101393 8.873595 7.931222 7.533706 30 C 10.609641 9.796487 7.547519 6.560833 6.197720 31 C 14.300698 13.508031 11.218209 10.242796 9.892358 32 H 1.080182 3.133708 4.461612 4.886381 5.452457 33 H 3.149318 1.080264 2.877211 4.056270 4.413427 34 H 5.162603 5.477423 4.171669 2.768570 2.226983 35 H 7.455792 6.930103 6.315237 5.339873 3.789323 36 H 5.967247 4.896829 2.761734 2.186802 2.209698 37 H 9.274324 9.322543 7.023346 5.725125 5.841819 38 H 11.206981 10.976349 8.572840 7.378624 7.373194 39 H 13.433223 12.999180 10.594046 9.473644 9.324866 40 H 12.412909 11.386670 9.261971 8.416085 7.936765 41 H 9.936244 8.986143 6.835905 5.934084 5.485793 42 H 4.143720 2.666386 1.087470 2.175094 2.893810 43 H 3.891678 3.178660 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744029 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637010 3.726087 4.042544 3.613483 2.649808 22 C 3.097466 4.134105 4.642039 4.571630 3.881652 23 C 4.721931 5.567235 6.298818 6.602576 6.140444 24 C 4.844736 5.579282 6.000373 6.180884 5.787931 25 C 6.109231 6.671953 6.904163 7.109125 6.860876 26 C 7.188818 7.741377 8.087648 8.399756 8.168878 27 C 8.398808 8.849465 9.062692 9.375846 9.234556 28 C 8.675175 9.027058 9.014337 9.239455 9.182018 29 C 7.814288 8.138822 7.978448 8.091702 8.048267 30 C 6.498165 6.920120 6.855280 6.943163 6.804783 31 C 10.044044 10.325533 10.229844 10.459409 10.468132 32 H 5.624441 6.287780 6.981549 6.551004 5.704017 33 H 5.514416 6.119457 5.998727 4.877359 3.860796 34 H 1.082869 2.109427 3.402669 3.826425 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330341 36 H 3.479059 4.380037 4.355790 3.681809 2.727954 37 H 5.539050 6.326086 7.147844 7.559097 7.142761 38 H 7.240796 7.868351 8.398570 8.772611 8.478685 39 H 9.265855 9.718691 10.004111 10.373778 10.232454 40 H 8.309685 8.546208 8.204807 8.237450 8.268681 41 H 5.939066 6.334871 6.119281 6.073828 5.937193 42 H 4.303688 5.240185 5.250428 4.226600 2.929205 43 H 4.676740 5.873087 6.280572 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096655 4.721580 3.025699 2.507501 1.400684 27 C 7.281069 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485286 5.516005 4.953152 3.763722 2.421258 30 C 5.124024 4.129926 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324208 7.341398 9.051951 9.477345 10.910690 33 H 4.998289 6.448928 8.781621 8.594243 9.768834 34 H 2.970099 3.079346 4.282576 4.706849 6.058661 35 H 4.837275 5.239373 6.648689 6.261101 6.979169 36 H 1.085567 2.128806 4.482899 3.905454 4.935764 37 H 4.930874 3.482096 1.079996 2.211058 2.944124 38 H 6.291623 4.839801 2.726317 2.734084 2.161073 39 H 8.226943 6.869236 5.072845 4.655651 3.406704 40 H 6.948317 6.154776 5.896344 4.634406 3.406191 41 H 4.465015 3.728545 4.034510 2.672443 2.145048 42 H 2.753042 4.145751 6.481581 6.199494 7.340947 43 H 3.075689 4.099445 6.078716 6.108567 7.375719 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927224 13.250782 13.642160 12.773131 11.395625 33 H 11.045990 12.168942 12.156563 11.015749 9.766501 34 H 6.992570 8.273456 8.721567 8.003327 6.670837 35 H 8.112592 8.971667 8.841835 7.823195 6.825683 36 H 6.254489 7.317527 7.301004 6.214596 4.925026 37 H 2.915610 4.249232 5.284288 5.308989 4.310458 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599211 9.712127 9.736587 8.651650 7.385983 43 H 8.464739 9.675933 9.927457 9.023875 7.714122 31 32 33 34 35 31 C 0.000000 32 H 15.057690 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120236 5.568085 6.084485 0.000000 35 H 9.972326 8.027468 6.989945 4.185319 0.000000 36 H 8.620001 6.894584 4.867183 3.980561 5.076003 37 H 6.627173 9.741465 9.759453 4.971501 7.439479 38 H 4.588164 11.771707 11.254463 6.884111 8.488946 39 H 2.671707 14.061522 13.147379 9.059994 9.897149 40 H 2.672988 13.255541 11.202661 8.618590 7.984024 41 H 4.603759 10.770572 8.884737 6.262347 6.127475 42 H 11.043856 5.193271 2.569259 4.791075 6.209952 43 H 11.286502 4.795486 3.539422 4.764883 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604172 2.256740 0.000000 39 H 8.317327 4.704453 2.463048 0.000000 40 H 6.537943 6.330767 4.956913 4.297225 0.000000 41 H 4.120655 4.780233 4.292873 4.957263 2.486895 42 H 2.494099 7.490630 8.827275 10.679381 8.919893 43 H 3.224982 6.962233 8.493962 10.543524 9.465131 41 42 43 41 H 0.000000 42 H 6.569552 0.000000 43 H 7.090050 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345091851 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2751 1320. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2022 753. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001849 -0.000000510 0.000000155 2 9 -0.000000613 -0.000002738 0.000000416 3 9 -0.000002052 0.000001256 -0.000000295 4 8 0.000001378 0.000000587 -0.000000137 5 1 0.000001384 0.000000815 0.000000045 6 7 -0.000000537 0.000002290 -0.000000370 7 7 0.000000740 0.000001610 -0.000000101 8 7 -0.000000094 0.000002058 -0.000000340 9 7 0.000000263 -0.000000016 -0.000000022 10 7 -0.000000414 -0.000001630 0.000000250 11 6 0.000000448 0.000001900 -0.000000277 12 6 -0.000000844 0.000002431 -0.000000526 13 6 0.000000163 0.000002175 -0.000000369 14 6 0.000000173 0.000000649 -0.000000079 15 6 -0.000000616 0.000000480 0.000000063 16 6 -0.000000133 -0.000001090 0.000000161 17 6 -0.000001128 -0.000001927 0.000000131 18 6 -0.000002176 -0.000001372 0.000000121 19 6 -0.000002289 -0.000000738 0.000000032 20 6 -0.000001798 0.000000326 -0.000000249 21 6 0.000000003 0.000000798 -0.000000191 22 6 0.000000485 0.000000120 0.000000159 23 6 0.000001831 -0.000001027 0.000000245 24 6 0.000001055 -0.000000505 -0.000000017 25 6 0.000000657 -0.000000846 0.000000164 26 6 0.000001413 -0.000001374 0.000000428 27 6 0.000001236 -0.000001392 0.000000336 28 6 0.000000076 -0.000001133 0.000000378 29 6 -0.000000760 -0.000000859 0.000000158 30 6 -0.000000371 -0.000000380 0.000000097 31 6 -0.000000058 -0.000001606 -0.000000113 32 1 0.000000838 0.000001448 -0.000000133 33 1 -0.000001540 0.000002835 -0.000000508 34 1 0.000000606 -0.000001161 0.000000213 35 1 -0.000002618 -0.000002253 0.000000192 36 1 -0.000000692 0.000001132 -0.000000212 37 1 0.000002582 -0.000001317 0.000000326 38 1 0.000002314 -0.000001428 0.000000340 39 1 0.000001827 -0.000001829 0.000000340 40 1 -0.000001499 -0.000000640 -0.000000039 41 1 -0.000001008 -0.000000254 -0.000000023 42 1 -0.000000758 0.000002422 -0.000000399 43 1 0.000000679 0.000002693 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002835 RMS 0.000001144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000073 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 31 DE= 1.36D-12 DEPred=-5.16D-12 R=-2.64D-01 Trust test=-2.64D-01 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00283 0.00478 0.01061 0.01152 Eigenvalues --- 0.01338 0.01587 0.01638 0.01746 0.01807 Eigenvalues --- 0.01872 0.01909 0.01971 0.02039 0.02091 Eigenvalues --- 0.02129 0.02146 0.02159 0.02187 0.02202 Eigenvalues --- 0.02212 0.02224 0.02262 0.02397 0.02445 Eigenvalues --- 0.02511 0.02554 0.02582 0.02642 0.02979 Eigenvalues --- 0.03208 0.03399 0.04743 0.05555 0.05844 Eigenvalues --- 0.05934 0.06172 0.06550 0.07399 0.07651 Eigenvalues --- 0.08175 0.09207 0.09751 0.10244 0.12421 Eigenvalues --- 0.13030 0.14158 0.15804 0.15887 0.15975 Eigenvalues --- 0.15991 0.16003 0.16008 0.16046 0.16160 Eigenvalues --- 0.16693 0.17078 0.17996 0.20675 0.21577 Eigenvalues --- 0.22009 0.22306 0.22921 0.23119 0.23630 Eigenvalues --- 0.23824 0.24180 0.24309 0.24605 0.24995 Eigenvalues --- 0.25159 0.25696 0.25962 0.27200 0.27784 Eigenvalues --- 0.29147 0.29827 0.30631 0.31696 0.33022 Eigenvalues --- 0.33412 0.33864 0.34419 0.34753 0.34943 Eigenvalues --- 0.35076 0.35164 0.35268 0.35394 0.35417 Eigenvalues --- 0.35450 0.35562 0.35695 0.35871 0.35900 Eigenvalues --- 0.36294 0.36906 0.37668 0.41536 0.42473 Eigenvalues --- 0.42634 0.44319 0.45784 0.45915 0.46574 Eigenvalues --- 0.46669 0.47964 0.48466 0.48882 0.50459 Eigenvalues --- 0.50765 0.51910 0.52555 0.53492 0.54566 Eigenvalues --- 0.55094 0.56703 0.57850 0.59156 0.63669 Eigenvalues --- 0.66024 0.76837 1.30578 Eigenvalue 1 is 2.21D-05 Eigenvector: D87 D88 D85 D86 D52 1 -0.47629 -0.47528 -0.45025 -0.44924 0.09687 D51 D53 D57 D54 D58 1 0.09668 -0.08745 -0.08588 -0.08578 -0.08420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.12460594D-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: 0.29712 0.70288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 -0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 -0.00000 0.00000 -0.00000 2.49678 R11 2.53751 0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 -0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93484 0.00000 -0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 -0.00000 0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 0.00000 2.97408 R26 2.54350 0.00000 -0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 -0.00000 0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 0.00000 2.50990 R32 2.79200 0.00000 -0.00000 0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 -0.00000 0.00000 0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 0.00000 2.04090 R36 2.78733 0.00000 -0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 -0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 -0.00000 0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 0.00000 2.04994 R41 2.64498 -0.00000 -0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04755 -0.00000 0.00000 -0.00000 0.00000 2.04755 A1 1.55200 -0.00000 -0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 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D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13941 0.00000 0.00000 -0.00000 0.00000 -3.13941 D112 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.090852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578311 5.333679 7.261295 2 9 0 -1.127512 7.968476 3.817402 3 9 0 3.875591 9.622279 3.827627 4 8 0 3.099143 5.642120 4.899177 5 1 0 3.278946 5.389134 3.971796 6 7 0 5.299213 7.394280 0.962004 7 7 0 4.424366 5.993425 2.492941 8 7 0 4.969129 7.070857 3.098484 9 7 0 2.035434 7.549765 8.474667 10 7 0 -0.329109 9.373853 15.482046 11 6 0 4.644341 6.235762 1.212879 12 6 0 5.481513 7.894420 2.169882 13 6 0 4.924532 7.192391 4.546629 14 6 0 3.516939 6.947935 5.055011 15 6 0 2.405369 8.022706 4.909235 16 6 0 1.045695 7.535081 4.562275 17 6 0 0.101552 8.395038 4.137209 18 6 0 0.338444 9.827067 4.264434 19 6 0 1.627538 10.192320 4.201386 20 6 0 2.655297 9.363443 4.345399 21 6 0 3.040039 7.600899 6.286247 22 6 0 2.257430 6.937833 7.349619 23 6 0 0.953168 5.546245 8.843933 24 6 0 1.296774 6.773815 9.340234 25 6 0 0.946969 7.315623 10.666764 26 6 0 0.339332 6.516324 11.643398 27 6 0 0.007455 7.041399 12.882030 28 6 0 0.286483 8.384015 13.162364 29 6 0 0.898622 9.190815 12.197714 30 6 0 1.225204 8.656079 10.960495 31 6 0 -0.054515 8.932871 14.447542 32 1 0 4.320333 5.552482 0.441555 33 1 0 5.958830 8.830784 2.419604 34 1 0 0.815532 6.482165 4.667145 35 1 0 -0.478129 10.462005 4.602260 36 1 0 3.661864 8.394631 6.688465 37 1 0 0.371202 4.766008 9.311840 38 1 0 0.130391 5.471070 11.442047 39 1 0 -0.461825 6.420062 13.636427 40 1 0 1.113031 10.229621 12.422661 41 1 0 1.699462 9.270414 10.204403 42 1 0 5.293352 8.179777 4.814269 43 1 0 5.569266 6.427031 4.988205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111166 0.000000 3 F 5.954802 5.269365 0.000000 4 O 2.826245 4.944368 4.194372 0.000000 5 H 3.703517 5.108201 4.277417 0.977941 0.000000 6 N 7.600806 7.055904 3.899035 4.838564 4.142576 7 N 5.592182 6.039732 3.905269 2.769405 1.965748 8 N 5.643087 6.204158 2.870057 2.963214 2.539209 9 N 2.567542 5.645322 5.410774 4.189834 5.146893 10 N 9.356388 11.776096 12.392203 11.733535 12.703618 11 C 6.840880 6.565069 4.346997 4.040897 3.192602 12 C 6.907595 6.811682 2.883158 4.265864 3.791392 13 C 4.692698 6.145023 2.742554 2.420677 2.508011 14 C 3.351386 4.913665 2.964325 1.379851 1.913075 15 C 3.667026 3.698146 2.426946 2.479640 2.928760 16 C 3.523430 2.337839 3.592272 2.813086 3.152962 17 C 4.616562 1.339712 3.980620 4.140616 4.377060 18 C 5.541568 2.408988 3.569895 5.053527 5.331739 19 C 5.742112 3.561351 2.349125 4.832892 5.084335 20 C 5.089337 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857858 3.290736 2.400889 3.210244 22 C 1.744224 4.999660 4.714777 2.896897 3.853784 23 C 1.714856 5.955035 7.093514 4.491714 5.401079 24 C 2.544650 6.148662 6.719590 4.924657 5.887825 25 C 3.990478 7.186337 7.789178 6.379460 7.346569 26 C 4.704950 8.093614 9.123507 7.339299 8.292489 27 C 6.080836 9.182325 10.178686 8.674241 9.634569 28 C 6.767273 9.460463 10.077317 9.149278 10.118829 29 C 6.301405 8.707982 8.894204 8.408577 9.369336 30 C 4.984688 7.551943 7.670457 7.023900 7.983277 31 C 8.201369 10.727593 11.344762 10.580447 11.550381 32 H 7.353599 6.849261 5.312864 4.622742 3.684260 33 H 7.406799 7.274178 2.636073 4.949109 4.629907 34 H 2.937765 2.589710 4.464199 2.444257 2.783279 35 H 6.131814 2.693583 4.501119 6.009686 6.344062 36 H 3.746833 5.600243 3.120448 3.330844 4.069390 37 H 2.446242 6.533819 8.120389 5.261257 6.112229 38 H 4.426516 8.121241 9.446611 7.186925 8.107082 39 H 6.781201 9.962629 11.192852 9.467059 10.414475 40 H 7.129267 9.175145 9.048493 9.032863 9.976905 41 H 4.916752 7.104970 6.747046 6.577921 7.510293 42 H 5.281074 6.501222 2.250405 3.355811 3.543343 43 H 4.721237 6.970915 3.798038 2.593361 2.712173 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192468 6.626480 6.143229 0.000000 10 N 15.698035 14.238668 13.664835 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193369 14.600197 13 C 3.609803 2.430086 1.453920 4.889181 12.326511 14 C 4.486472 2.880750 2.439665 3.775063 11.375421 15 C 4.934560 3.746039 3.279894 3.615637 11.003967 16 C 5.574423 4.251384 4.213256 4.035667 11.158519 17 C 6.172449 5.211342 5.150311 4.823684 11.395125 18 C 6.436903 5.876202 5.513562 5.078576 11.246592 19 C 5.639487 5.326514 4.703844 5.040873 11.478311 20 C 4.723902 4.232993 3.487774 4.552419 11.529601 21 C 5.787410 4.346206 3.763531 2.408532 9.952750 22 C 7.089598 5.401374 5.044121 1.299799 8.874725 23 C 9.188479 7.251503 7.173742 2.306892 7.769128 24 C 9.305871 7.568108 7.248025 1.377289 6.864805 25 C 10.636285 8.980639 8.574179 2.458631 5.389956 26 C 11.809463 10.034530 9.734377 3.739735 4.831925 27 C 13.046618 11.337572 10.969815 4.878113 3.509088 28 C 13.227086 11.690748 11.177354 5.072406 2.596084 29 C 12.199750 10.809107 10.191135 4.224507 3.511077 30 C 10.870120 9.435245 8.851052 2.838969 4.834822 31 C 14.590729 13.100122 12.550108 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199893 33 H 2.150171 3.226541 2.130195 7.327881 14.507257 34 H 5.887564 4.241428 4.478797 4.138255 11.253183 35 H 7.485992 6.960739 6.590436 5.458450 10.935082 36 H 6.039368 4.893835 4.043424 2.559217 9.706379 37 H 10.045539 8.026960 8.065919 3.349602 7.732665 38 H 11.842582 9.939697 9.776899 4.093349 5.635995 39 H 13.956348 12.175145 11.872954 5.844339 3.485513 40 H 12.526370 11.292017 10.572964 4.859950 3.488830 41 H 10.094554 8.810812 8.125445 2.462823 5.655025 42 H 3.931537 3.305123 2.068512 4.940593 12.117729 43 H 4.149553 2.779416 2.084640 5.089590 12.393356 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616539 1.516420 0.000000 15 C 4.676454 4.121065 2.677143 1.553053 0.000000 16 C 5.084972 5.052638 3.893977 2.587388 1.485555 17 C 5.818171 5.750215 4.987497 3.821170 2.458094 18 C 6.383589 5.879918 5.296542 4.360877 2.818450 19 C 5.804018 4.925493 4.470899 3.850266 2.411077 20 C 4.852975 3.857253 3.146966 2.660951 1.475788 21 C 5.493310 4.794936 2.597011 1.473003 1.573814 22 C 6.621920 6.175714 3.877497 2.617573 2.674754 23 C 8.504892 8.400166 6.078516 4.784724 4.870688 24 C 8.806226 8.377455 6.026150 4.829346 4.735236 25 C 10.208458 9.648528 7.300154 6.183179 5.981307 26 C 11.287496 10.866862 8.476159 7.327368 7.203239 27 C 12.582482 12.059978 9.678810 8.578312 8.383222 28 C 12.899462 12.168102 9.857097 8.844622 8.528444 29 C 11.976200 11.101394 8.873599 7.931223 7.533704 30 C 10.609640 9.796488 7.547523 6.560834 6.197717 31 C 14.300698 13.508032 11.218211 10.242797 9.892357 32 H 1.080182 3.133708 4.461612 4.886380 5.452455 33 H 3.149318 1.080264 2.877211 4.056270 4.413428 34 H 5.162601 5.477423 4.171669 2.768570 2.226983 35 H 7.455786 6.930100 6.315237 5.339873 3.789323 36 H 5.967246 4.896828 2.761734 2.186802 2.209698 37 H 9.274323 9.322543 7.023346 5.725125 5.841819 38 H 11.206980 10.976347 8.572837 7.378622 7.373195 39 H 13.433222 12.999179 10.594044 9.473643 9.324867 40 H 12.412908 11.386672 9.261976 8.416086 7.936762 41 H 9.936244 8.986145 6.835911 5.934086 5.485789 42 H 4.143720 2.666386 1.087470 2.175095 2.893811 43 H 3.891678 3.178659 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744029 2.358596 1.341323 0.000000 20 C 2.445559 2.739118 2.364172 1.328181 0.000000 21 C 2.637010 3.726088 4.042545 3.613484 2.649808 22 C 3.097465 4.134106 4.642040 4.571631 3.881651 23 C 4.721931 5.567237 6.298820 6.602577 6.140445 24 C 4.844735 5.579282 6.000374 6.180884 5.787930 25 C 6.109230 6.671952 6.904163 7.109125 6.860875 26 C 7.188819 7.741381 8.087653 8.399760 8.168879 27 C 8.398809 8.849468 9.062696 9.375849 9.234556 28 C 8.675173 9.027056 9.014336 9.239454 9.182017 29 C 7.814283 8.138816 7.978443 8.091699 8.048265 30 C 6.498160 6.920114 6.855275 6.943160 6.804780 31 C 10.044042 10.325531 10.229843 10.459408 10.468131 32 H 5.624437 6.287773 6.981541 6.550997 5.704013 33 H 5.514416 6.119457 5.998727 4.877358 3.860796 34 H 1.082869 2.109427 3.402669 3.826425 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330341 36 H 3.479058 4.380037 4.355791 3.681810 2.727954 37 H 5.539050 6.326087 7.147846 7.559099 7.142761 38 H 7.240800 7.868359 8.398578 8.772617 8.478687 39 H 9.265858 9.718697 10.004117 10.373782 10.232456 40 H 8.309678 8.546198 8.204798 8.237443 8.268677 41 H 5.939057 6.334859 6.119270 6.073821 5.937189 42 H 4.303688 5.240185 5.250429 4.226601 2.929206 43 H 4.676739 5.873086 6.280572 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612461 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096654 4.721580 3.025699 2.507501 1.400684 27 C 7.281069 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268736 2.793873 29 C 6.485286 5.516005 4.953152 3.763722 2.421258 30 C 5.124025 4.129926 3.771592 2.484610 1.400184 31 C 8.829334 7.726951 6.624582 5.707197 4.232345 32 H 6.324207 7.341397 9.051950 9.477344 10.910689 33 H 4.998289 6.448928 8.781621 8.594243 9.768834 34 H 2.970099 3.079345 4.282575 4.706847 6.058659 35 H 4.837277 5.239375 6.648692 6.261104 6.979171 36 H 1.085567 2.128807 4.482899 3.905454 4.935765 37 H 4.930873 3.482096 1.079996 2.211058 2.944123 38 H 6.291621 4.839800 2.726318 2.734083 2.161073 39 H 8.226942 6.869235 5.072845 4.655651 3.406704 40 H 6.948318 6.154777 5.896343 4.634406 3.406191 41 H 4.465017 3.728546 4.034510 2.672443 2.145048 42 H 2.753042 4.145751 6.481581 6.199494 7.340948 43 H 3.075690 4.099446 6.078716 6.108569 7.375721 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927223 13.250782 13.642159 12.773130 11.395624 33 H 11.045989 12.168941 12.156563 11.015751 9.766502 34 H 6.992570 8.273455 8.721563 8.003321 6.670831 35 H 8.112599 8.971673 8.841835 7.823189 6.825677 36 H 6.254488 7.317526 7.301005 6.214599 4.925029 37 H 2.915611 4.249232 5.284287 5.308988 4.310457 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599210 9.712126 9.736588 8.651654 7.385987 43 H 8.464738 9.675933 9.927460 9.023882 7.714129 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120232 5.568083 6.084486 0.000000 35 H 9.972325 8.027460 6.989944 4.185319 0.000000 36 H 8.620003 6.894583 4.867182 3.980560 5.076005 37 H 6.627172 9.741465 9.759453 4.971500 7.439482 38 H 4.588164 11.771707 11.254460 6.884114 8.488958 39 H 2.671707 14.061521 13.147377 9.059995 9.897158 40 H 2.672988 13.255540 11.202664 8.618582 7.984013 41 H 4.603759 10.770571 8.884740 6.262339 6.127462 42 H 11.043857 5.193271 2.569259 4.791075 6.209953 43 H 11.286505 4.795487 3.539421 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604169 2.256742 0.000000 39 H 8.317326 4.704453 2.463048 0.000000 40 H 6.537947 6.330765 4.956913 4.297224 0.000000 41 H 4.120660 4.780232 4.292873 4.957263 2.486895 42 H 2.494099 7.490630 8.827271 10.679379 8.919899 43 H 3.224984 6.962233 8.493957 10.543522 9.465140 41 42 43 41 H 0.000000 42 H 6.569558 0.000000 43 H 7.090059 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253063 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4346297325 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 387. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2853 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 387. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2878 1790. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001890 -0.000000423 0.000000161 2 9 -0.000000653 -0.000002759 0.000000400 3 9 -0.000001941 0.000001282 -0.000000349 4 8 0.000001402 0.000000747 -0.000000040 5 1 0.000001414 0.000000759 -0.000000051 6 7 -0.000000555 0.000002249 -0.000000337 7 7 0.000000734 0.000001570 -0.000000166 8 7 -0.000000020 0.000002106 -0.000000308 9 7 0.000000195 0.000000018 0.000000128 10 7 -0.000000415 -0.000001611 0.000000311 11 6 0.000000434 0.000001863 -0.000000326 12 6 -0.000000850 0.000002497 -0.000000530 13 6 -0.000000011 0.000002143 -0.000000250 14 6 0.000000173 0.000000781 -0.000000096 15 6 -0.000000634 0.000000284 0.000000090 16 6 -0.000000162 -0.000001015 0.000000155 17 6 -0.000000927 -0.000001852 0.000000167 18 6 -0.000002147 -0.000001376 0.000000156 19 6 -0.000002566 -0.000000756 0.000000003 20 6 -0.000001785 0.000000265 -0.000000166 21 6 0.000000012 0.000000716 -0.000000328 22 6 0.000000535 -0.000000028 -0.000000094 23 6 0.000001877 -0.000000892 0.000000283 24 6 0.000000900 -0.000000597 0.000000242 25 6 0.000000693 -0.000000846 0.000000076 26 6 0.000001420 -0.000001265 0.000000289 27 6 0.000001142 -0.000001612 0.000000231 28 6 0.000000116 -0.000001180 0.000000248 29 6 -0.000000587 -0.000000775 -0.000000017 30 6 -0.000000350 -0.000000552 0.000000110 31 6 -0.000000138 -0.000001487 0.000000144 32 1 0.000000859 0.000001466 -0.000000106 33 1 -0.000001548 0.000002814 -0.000000517 34 1 0.000000603 -0.000001135 0.000000213 35 1 -0.000002571 -0.000002278 0.000000170 36 1 -0.000000673 0.000001159 -0.000000181 37 1 0.000002588 -0.000001315 0.000000323 38 1 0.000002252 -0.000001414 0.000000344 39 1 0.000001757 -0.000001818 0.000000372 40 1 -0.000001450 -0.000000606 0.000000021 41 1 -0.000000961 -0.000000238 0.000000013 42 1 -0.000000747 0.000002409 -0.000000420 43 1 0.000000695 0.000002703 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002814 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 0.000000136 RMS 0.000000036 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 32 DE= -2.96D-11 DEPred=-1.09D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00206 0.00375 0.01056 0.01115 Eigenvalues --- 0.01322 0.01552 0.01639 0.01737 0.01803 Eigenvalues --- 0.01863 0.01895 0.01984 0.02047 0.02090 Eigenvalues --- 0.02128 0.02147 0.02158 0.02188 0.02202 Eigenvalues --- 0.02212 0.02223 0.02259 0.02402 0.02446 Eigenvalues --- 0.02510 0.02552 0.02575 0.02636 0.02882 Eigenvalues --- 0.03217 0.03306 0.04873 0.05496 0.05821 Eigenvalues --- 0.05908 0.06140 0.06527 0.07414 0.07493 Eigenvalues --- 0.08194 0.09175 0.09451 0.10359 0.12384 Eigenvalues --- 0.12941 0.13924 0.15800 0.15924 0.15967 Eigenvalues --- 0.15990 0.16003 0.16007 0.16051 0.16132 Eigenvalues --- 0.16662 0.16932 0.18024 0.20606 0.21449 Eigenvalues --- 0.21998 0.22259 0.22897 0.23107 0.23604 Eigenvalues --- 0.23839 0.24162 0.24238 0.24571 0.24895 Eigenvalues --- 0.25091 0.25310 0.25960 0.26992 0.28134 Eigenvalues --- 0.29227 0.29932 0.30669 0.31285 0.33068 Eigenvalues --- 0.33405 0.33899 0.34362 0.34756 0.34949 Eigenvalues --- 0.35071 0.35201 0.35262 0.35395 0.35423 Eigenvalues --- 0.35457 0.35553 0.35690 0.35855 0.35900 Eigenvalues --- 0.36308 0.36810 0.37823 0.41414 0.42404 Eigenvalues --- 0.42742 0.43793 0.44982 0.45790 0.46358 Eigenvalues --- 0.46667 0.48023 0.48330 0.48804 0.50122 Eigenvalues --- 0.50597 0.51567 0.52601 0.53030 0.53773 Eigenvalues --- 0.55035 0.56383 0.57053 0.59110 0.62566 Eigenvalues --- 0.65571 0.69401 1.30197 Eigenvalue 1 is 4.58D-05 Eigenvector: D87 D88 D85 D86 D75 1 -0.42824 -0.42084 -0.41003 -0.40263 0.16419 D76 D77 D79 D24 D25 1 0.15485 0.15030 0.14762 0.14160 0.14135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.36317272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80389 0.19611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 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-0.00000 -0.00000 -0.00000 -0.00000 0.01860 D91 0.00753 0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 0.00000 -0.00000 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 -0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 -0.00000 0.00000 3.12748 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D103 3.13524 0.00000 0.00000 -0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 -0.00000 0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D111 -3.13941 -0.00000 -0.00000 0.00000 -0.00000 -3.13941 D112 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.185727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578309 5.333680 7.261294 2 9 0 -1.127512 7.968474 3.817400 3 9 0 3.875589 9.622280 3.827625 4 8 0 3.099142 5.642121 4.899177 5 1 0 3.278948 5.389134 3.971796 6 7 0 5.299215 7.394279 0.962005 7 7 0 4.424368 5.993424 2.492942 8 7 0 4.969129 7.070858 3.098485 9 7 0 2.035433 7.549766 8.474667 10 7 0 -0.329105 9.373852 15.482047 11 6 0 4.644345 6.235761 1.212880 12 6 0 5.481514 7.894420 2.169882 13 6 0 4.924531 7.192392 4.546629 14 6 0 3.516938 6.947935 5.055011 15 6 0 2.405367 8.022707 4.909235 16 6 0 1.045694 7.535081 4.562274 17 6 0 0.101551 8.395037 4.137207 18 6 0 0.338442 9.827066 4.264432 19 6 0 1.627535 10.192319 4.201385 20 6 0 2.655295 9.363444 4.345398 21 6 0 3.040038 7.600900 6.286247 22 6 0 2.257428 6.937834 7.349618 23 6 0 0.953167 5.546245 8.843933 24 6 0 1.296773 6.773815 9.340234 25 6 0 0.946968 7.315623 10.666764 26 6 0 0.339330 6.516325 11.643398 27 6 0 0.007454 7.041399 12.882030 28 6 0 0.286485 8.384015 13.162365 29 6 0 0.898626 9.190814 12.197716 30 6 0 1.225207 8.656078 10.960497 31 6 0 -0.054512 8.932870 14.447543 32 1 0 4.320338 5.552480 0.441556 33 1 0 5.958830 8.830785 2.419604 34 1 0 0.815532 6.482165 4.667144 35 1 0 -0.478131 10.462004 4.602258 36 1 0 3.661862 8.394631 6.688465 37 1 0 0.371201 4.766008 9.311840 38 1 0 0.130386 5.471072 11.442046 39 1 0 -0.461827 6.420063 13.636426 40 1 0 1.113036 10.229620 12.422664 41 1 0 1.699465 9.270413 10.204405 42 1 0 5.293351 8.179778 4.814269 43 1 0 5.569266 6.427033 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111166 0.000000 3 F 5.954803 5.269364 0.000000 4 O 2.826246 4.944368 4.194372 0.000000 5 H 3.703518 5.108202 4.277417 0.977941 0.000000 6 N 7.600806 7.055905 3.899035 4.838564 4.142575 7 N 5.592182 6.039734 3.905270 2.769405 1.965748 8 N 5.643087 6.204159 2.870058 2.963213 2.539209 9 N 2.567542 5.645324 5.410775 4.189835 5.146893 10 N 9.356388 11.776101 12.392204 11.733535 12.703618 11 C 6.840880 6.565070 4.346998 4.040897 3.192601 12 C 6.907595 6.811682 2.883158 4.265864 3.791392 13 C 4.692699 6.145023 2.742554 2.420677 2.508011 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667026 3.698146 2.426946 2.479640 2.928761 16 C 3.523430 2.337839 3.592272 2.813086 3.152964 17 C 4.616562 1.339712 3.980620 4.140616 4.377061 18 C 5.541568 2.408988 3.569895 5.053527 5.331741 19 C 5.742112 3.561351 2.349125 4.832892 5.084335 20 C 5.089337 4.066245 1.350631 3.788392 4.040255 21 C 2.868389 4.857858 3.290736 2.400889 3.210244 22 C 1.744223 4.999661 4.714778 2.896898 3.853785 23 C 1.714856 5.955036 7.093515 4.491715 5.401080 24 C 2.544650 6.148663 6.719591 4.924658 5.887825 25 C 3.990478 7.186339 7.789179 6.379461 7.346570 26 C 4.704950 8.093616 9.123508 7.339299 8.292490 27 C 6.080836 9.182327 10.178687 8.674241 9.634569 28 C 6.767274 9.460467 10.077318 9.149279 10.118830 29 C 6.301405 8.707987 8.894205 8.408576 9.369336 30 C 4.984688 7.551948 7.670458 7.023900 7.983277 31 C 8.201369 10.727597 11.344763 10.580447 11.550381 32 H 7.353599 6.849264 5.312865 4.622741 3.684259 33 H 7.406799 7.274178 2.636073 4.949109 4.629906 34 H 2.937765 2.589710 4.464198 2.444257 2.783280 35 H 6.131814 2.693583 4.501120 6.009686 6.344064 36 H 3.746832 5.600243 3.120449 3.330843 4.069389 37 H 2.446242 6.533820 8.120390 5.261258 6.112230 38 H 4.426516 8.121241 9.446612 7.186926 8.107083 39 H 6.781202 9.962630 11.192853 9.467060 10.414475 40 H 7.129267 9.175151 9.048494 9.032863 9.976906 41 H 4.916752 7.104976 6.747047 6.577921 7.510294 42 H 5.281074 6.501221 2.250405 3.355811 3.543343 43 H 4.721238 6.970915 3.798038 2.593361 2.712173 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192468 6.626481 6.143229 0.000000 10 N 15.698035 14.238668 13.664834 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433469 12 C 1.319978 2.199025 1.342794 7.193370 14.600197 13 C 3.609803 2.430086 1.453920 4.889180 12.326509 14 C 4.486472 2.880750 2.439665 3.775063 11.375421 15 C 4.934561 3.746041 3.279895 3.615637 11.003968 16 C 5.574424 4.251386 4.213256 4.035668 11.158521 17 C 6.172450 5.211343 5.150312 4.823685 11.395128 18 C 6.436905 5.876205 5.513564 5.078578 11.246596 19 C 5.639489 5.326516 4.703845 5.040874 11.478313 20 C 4.723904 4.232994 3.487775 4.552419 11.529602 21 C 5.787411 4.346206 3.763531 2.408532 9.952750 22 C 7.089599 5.401374 5.044121 1.299799 8.874725 23 C 9.188479 7.251503 7.173742 2.306892 7.769128 24 C 9.305871 7.568109 7.248025 1.377289 6.864805 25 C 10.636286 8.980639 8.574178 2.458631 5.389956 26 C 11.809463 10.034531 9.734377 3.739736 4.831925 27 C 13.046618 11.337572 10.969815 4.878113 3.509088 28 C 13.227087 11.690748 11.177353 5.072406 2.596084 29 C 12.199750 10.809107 10.191134 4.224507 3.511077 30 C 10.870120 9.435245 8.851051 2.838969 4.834822 31 C 14.590729 13.100122 12.550107 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199894 33 H 2.150171 3.226541 2.130195 7.327881 14.507256 34 H 5.887565 4.241429 4.478797 4.138256 11.253185 35 H 7.485994 6.960742 6.590437 5.458452 10.935086 36 H 6.039368 4.893835 4.043424 2.559216 9.706379 37 H 10.045540 8.026960 8.065920 3.349602 7.732665 38 H 11.842583 9.939698 9.776900 4.093349 5.635995 39 H 13.956348 12.175146 11.872954 5.844339 3.485513 40 H 12.526370 11.292017 10.572963 4.859950 3.488831 41 H 10.094554 8.810812 8.125444 2.462822 5.655025 42 H 3.931537 3.305122 2.068512 4.940593 12.117727 43 H 4.149553 2.779416 2.084640 5.089588 12.393353 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616540 1.516420 0.000000 15 C 4.676455 4.121066 2.677143 1.553053 0.000000 16 C 5.084974 5.052639 3.893977 2.587388 1.485555 17 C 5.818173 5.750216 4.987496 3.821170 2.458094 18 C 6.383592 5.879919 5.296542 4.360877 2.818451 19 C 5.804020 4.925494 4.470899 3.850266 2.411077 20 C 4.852977 3.857254 3.146966 2.660951 1.475788 21 C 5.493310 4.794936 2.597010 1.473003 1.573814 22 C 6.621921 6.175714 3.877497 2.617573 2.674754 23 C 8.504893 8.400167 6.078516 4.784724 4.870688 24 C 8.806226 8.377455 6.026150 4.829346 4.735237 25 C 10.208458 9.648528 7.300153 6.183179 5.981307 26 C 11.287496 10.866862 8.476158 7.327368 7.203239 27 C 12.582483 12.059978 9.678809 8.578312 8.383222 28 C 12.899463 12.168102 9.857096 8.844622 8.528445 29 C 11.976200 11.101393 8.873597 7.931222 7.533704 30 C 10.609640 9.796488 7.547521 6.560834 6.197718 31 C 14.300698 13.508031 11.218210 10.242796 9.892357 32 H 1.080182 3.133708 4.461612 4.886380 5.452456 33 H 3.149318 1.080264 2.877211 4.056271 4.413428 34 H 5.162603 5.477423 4.171669 2.768570 2.226983 35 H 7.455788 6.930101 6.315237 5.339873 3.789323 36 H 5.967246 4.896828 2.761733 2.186802 2.209698 37 H 9.274324 9.322543 7.023346 5.725125 5.841819 38 H 11.206980 10.976347 8.572837 7.378623 7.373195 39 H 13.433222 12.999179 10.594043 9.473643 9.324867 40 H 12.412908 11.386671 9.261974 8.416086 7.936762 41 H 9.936244 8.986145 6.835908 5.934085 5.485790 42 H 4.143720 2.666386 1.087470 2.175094 2.893810 43 H 3.891678 3.178660 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744029 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637010 3.726088 4.042545 3.613484 2.649808 22 C 3.097466 4.134106 4.642041 4.571631 3.881652 23 C 4.721932 5.567238 6.298821 6.602578 6.140445 24 C 4.844736 5.579283 6.000375 6.180885 5.787931 25 C 6.109231 6.671954 6.904165 7.109126 6.860876 26 C 7.188820 7.741382 8.087654 8.399760 8.168879 27 C 8.398810 8.849469 9.062697 9.375850 9.234557 28 C 8.675175 9.027059 9.014339 9.239456 9.182018 29 C 7.814285 8.138820 7.978446 8.091701 8.048266 30 C 6.498162 6.920117 6.855278 6.943162 6.804782 31 C 10.044044 10.325534 10.229846 10.459410 10.468132 32 H 5.624439 6.287776 6.981544 6.551000 5.704015 33 H 5.514417 6.119458 5.998728 4.877359 3.860797 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330341 36 H 3.479059 4.380038 4.355792 3.681811 2.727955 37 H 5.539051 6.326088 7.147846 7.559099 7.142762 38 H 7.240800 7.868359 8.398578 8.772617 8.478687 39 H 9.265858 9.718698 10.004118 10.373783 10.232456 40 H 8.309681 8.546203 8.204802 8.237446 8.268679 41 H 5.939060 6.334864 6.119275 6.073824 5.937191 42 H 4.303687 5.240184 5.250428 4.226600 2.929205 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096654 4.721580 3.025699 2.507501 1.400684 27 C 7.281069 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268736 2.793873 29 C 6.485286 5.516005 4.953152 3.763722 2.421258 30 C 5.124024 4.129926 3.771592 2.484610 1.400184 31 C 8.829334 7.726951 6.624582 5.707197 4.232345 32 H 6.324207 7.341397 9.051951 9.477345 10.910690 33 H 4.998289 6.448928 8.781621 8.594243 9.768834 34 H 2.970099 3.079345 4.282576 4.706848 6.058660 35 H 4.837278 5.239375 6.648693 6.261105 6.979173 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930874 3.482096 1.079996 2.211058 2.944123 38 H 6.291622 4.839800 2.726318 2.734083 2.161073 39 H 8.226942 6.869235 5.072845 4.655651 3.406704 40 H 6.948318 6.154777 5.896343 4.634406 3.406191 41 H 4.465017 3.728546 4.034510 2.672443 2.145048 42 H 2.753041 4.145750 6.481580 6.199494 7.340947 43 H 3.075689 4.099445 6.078715 6.108567 7.375719 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927224 13.250782 13.642160 12.773130 11.395624 33 H 11.045989 12.168941 12.156563 11.015750 9.766502 34 H 6.992571 8.273456 8.721565 8.003324 6.670833 35 H 8.112600 8.971675 8.841839 7.823194 6.825682 36 H 6.254488 7.317526 7.301005 6.214598 4.925028 37 H 2.915611 4.249232 5.284287 5.308989 4.310457 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599209 9.712125 9.736587 8.651652 7.385984 43 H 8.464737 9.675931 9.927458 9.023878 7.714126 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120234 5.568085 6.084486 0.000000 35 H 9.972329 8.027463 6.989945 4.185319 0.000000 36 H 8.620002 6.894583 4.867182 3.980560 5.076006 37 H 6.627173 9.741465 9.759453 4.971501 7.439483 38 H 4.588164 11.771707 11.254461 6.884114 8.488958 39 H 2.671707 14.061522 13.147377 9.059996 9.897159 40 H 2.672988 13.255540 11.202663 8.618585 7.984019 41 H 4.603759 10.770571 8.884739 6.262341 6.127469 42 H 11.043856 5.193271 2.569259 4.791075 6.209952 43 H 11.286502 4.795487 3.539421 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604170 2.256742 0.000000 39 H 8.317326 4.704453 2.463048 0.000000 40 H 6.537945 6.330766 4.956913 4.297225 0.000000 41 H 4.120659 4.780232 4.292873 4.957263 2.486895 42 H 2.494098 7.490629 8.827271 10.679379 8.919896 43 H 3.224982 6.962233 8.493957 10.543521 9.465136 41 42 43 41 H 0.000000 42 H 6.569555 0.000000 43 H 7.090055 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345034644 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2465 1745. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2022 753. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 1 cycles NFock= 1 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 0.000001892 -0.000000501 0.000000168 2 9 -0.000000671 -0.000002744 0.000000435 3 9 -0.000001994 0.000001245 -0.000000304 4 8 0.000001364 0.000000658 -0.000000037 5 1 0.000001371 0.000000800 -0.000000033 6 7 -0.000000621 0.000002307 -0.000000356 7 7 0.000000699 0.000001637 -0.000000188 8 7 -0.000000006 0.000002070 -0.000000329 9 7 0.000000165 0.000000018 0.000000022 10 7 -0.000000490 -0.000001601 0.000000204 11 6 0.000000318 0.000001871 -0.000000292 12 6 -0.000000727 0.000002402 -0.000000454 13 6 0.000000102 0.000002102 -0.000000314 14 6 0.000000221 0.000000840 -0.000000129 15 6 -0.000000566 0.000000223 -0.000000013 16 6 -0.000000182 -0.000001029 0.000000128 17 6 -0.000001050 -0.000001837 0.000000199 18 6 -0.000002137 -0.000001487 0.000000140 19 6 -0.000002402 -0.000000627 -0.000000019 20 6 -0.000001783 0.000000306 -0.000000189 21 6 -0.000000015 0.000000715 -0.000000204 22 6 0.000000557 0.000000069 0.000000079 23 6 0.000001865 -0.000000913 0.000000252 24 6 0.000000993 -0.000000576 0.000000117 25 6 0.000000706 -0.000000842 0.000000142 26 6 0.000001525 -0.000001301 0.000000319 27 6 0.000001212 -0.000001577 0.000000284 28 6 0.000000103 -0.000001221 0.000000197 29 6 -0.000000707 -0.000000741 -0.000000012 30 6 -0.000000410 -0.000000533 0.000000058 31 6 -0.000000105 -0.000001482 0.000000255 32 1 0.000000819 0.000001476 -0.000000148 33 1 -0.000001526 0.000002836 -0.000000510 34 1 0.000000602 -0.000001185 0.000000222 35 1 -0.000002594 -0.000002247 0.000000210 36 1 -0.000000670 0.000001180 -0.000000198 37 1 0.000002575 -0.000001329 0.000000325 38 1 0.000002309 -0.000001440 0.000000364 39 1 0.000001797 -0.000001832 0.000000389 40 1 -0.000001509 -0.000000591 0.000000001 41 1 -0.000000999 -0.000000230 -0.000000009 42 1 -0.000000725 0.000002430 -0.000000405 43 1 0.000000694 0.000002677 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002836 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000110 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 33 DE= 1.82D-11 DEPred=-1.19D-12 R=-1.53D+01 Trust test=-1.53D+01 RLast= 6.99D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00270 0.00405 0.01054 0.01170 Eigenvalues --- 0.01282 0.01574 0.01639 0.01760 0.01804 Eigenvalues --- 0.01847 0.01898 0.01985 0.02040 0.02091 Eigenvalues --- 0.02128 0.02146 0.02158 0.02188 0.02204 Eigenvalues --- 0.02214 0.02242 0.02272 0.02403 0.02474 Eigenvalues --- 0.02508 0.02548 0.02600 0.02645 0.02789 Eigenvalues --- 0.03246 0.03374 0.04877 0.05489 0.05798 Eigenvalues --- 0.05932 0.06306 0.06687 0.07376 0.07574 Eigenvalues --- 0.08201 0.09174 0.09462 0.10333 0.12416 Eigenvalues --- 0.13285 0.13929 0.15802 0.15895 0.15972 Eigenvalues --- 0.15991 0.16003 0.16007 0.16054 0.16129 Eigenvalues --- 0.16674 0.16982 0.17992 0.20573 0.21595 Eigenvalues --- 0.22007 0.22249 0.22745 0.22959 0.23545 Eigenvalues --- 0.23825 0.24090 0.24310 0.24626 0.24852 Eigenvalues --- 0.25071 0.25241 0.25966 0.27297 0.28448 Eigenvalues --- 0.29419 0.29829 0.30828 0.31424 0.32990 Eigenvalues --- 0.33407 0.33668 0.34354 0.34696 0.34940 Eigenvalues --- 0.35079 0.35169 0.35268 0.35396 0.35420 Eigenvalues --- 0.35455 0.35572 0.35685 0.35879 0.35898 Eigenvalues --- 0.36302 0.36962 0.37546 0.41047 0.42142 Eigenvalues --- 0.42509 0.44165 0.45709 0.45793 0.46397 Eigenvalues --- 0.46674 0.47927 0.48396 0.48865 0.49958 Eigenvalues --- 0.50585 0.51661 0.52560 0.52781 0.53846 Eigenvalues --- 0.55100 0.56264 0.56936 0.59182 0.62327 Eigenvalues --- 0.65393 0.68281 1.29995 Eigenvalue 1 is 4.03D-05 Eigenvector: D87 D88 D85 D86 D78 1 -0.48733 -0.48574 -0.46214 -0.46055 0.09416 D76 D77 D75 D80 D79 1 0.09302 0.09294 0.09179 0.08466 0.08343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.21262195D-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: 0.19451 0.80549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 -0.00000 2.45626 R14 2.60270 0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 -0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 -0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 -0.00000 0.00000 2.04633 R28 2.75344 0.00000 -0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D112 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.078434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578319 5.333673 7.261298 2 9 0 -1.127512 7.968478 3.817418 3 9 0 3.875592 9.622278 3.827628 4 8 0 3.099145 5.642117 4.899175 5 1 0 3.278943 5.389133 3.971791 6 7 0 5.299209 7.394285 0.962000 7 7 0 4.424357 5.993430 2.492934 8 7 0 4.969127 7.070858 3.098479 9 7 0 2.035439 7.549761 8.474668 10 7 0 -0.329124 9.373863 15.482036 11 6 0 4.644333 6.235770 1.212872 12 6 0 5.481514 7.894421 2.169879 13 6 0 4.924534 7.192387 4.546625 14 6 0 3.516942 6.947931 5.055010 15 6 0 2.405372 8.022704 4.909238 16 6 0 1.045697 7.535080 4.562281 17 6 0 0.101553 8.395038 4.137221 18 6 0 0.338446 9.827067 4.264449 19 6 0 1.627540 10.192319 4.201397 20 6 0 2.655299 9.363442 4.345404 21 6 0 3.040046 7.600894 6.286248 22 6 0 2.257437 6.937828 7.349620 23 6 0 0.953175 5.546240 8.843936 24 6 0 1.296778 6.773812 9.340235 25 6 0 0.946970 7.315622 10.666762 26 6 0 0.339333 6.516325 11.643398 27 6 0 0.007452 7.041402 12.882027 28 6 0 0.286476 8.384020 13.162359 29 6 0 0.898616 9.190818 12.197708 30 6 0 1.225202 8.656079 10.960491 31 6 0 -0.054526 8.932878 14.447534 32 1 0 4.320319 5.552494 0.441547 33 1 0 5.958836 8.830782 2.419603 34 1 0 0.815534 6.482164 4.667150 35 1 0 -0.478125 10.462004 4.602280 36 1 0 3.661871 8.394625 6.688466 37 1 0 0.371209 4.766004 9.311843 38 1 0 0.130395 5.471070 11.442049 39 1 0 -0.461828 6.420066 13.636425 40 1 0 1.113021 10.229626 12.422652 41 1 0 1.699460 9.270414 10.204398 42 1 0 5.293355 8.179772 4.814267 43 1 0 5.569269 6.427026 4.988197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111167 0.000000 3 F 5.954804 5.269365 0.000000 4 O 2.826247 4.944368 4.194373 0.000000 5 H 3.703519 5.108199 4.277416 0.977941 0.000000 6 N 7.600809 7.055909 3.899033 4.838566 4.142578 7 N 5.592183 6.039728 3.905264 2.769405 1.965749 8 N 5.643088 6.204159 2.870056 2.963214 2.539211 9 N 2.567542 5.645313 5.410773 4.189836 5.146893 10 N 9.356389 11.776071 12.392198 11.733537 12.703619 11 C 6.840882 6.565068 4.346993 4.040898 3.192603 12 C 6.907598 6.811687 2.883159 4.265866 3.791394 13 C 4.692699 6.145023 2.742555 2.420676 2.508013 14 C 3.351387 4.913665 2.964326 1.379851 1.913075 15 C 3.667027 3.698145 2.426946 2.479640 2.928759 16 C 3.523432 2.337839 3.592272 2.813086 3.152960 17 C 4.616563 1.339712 3.980620 4.140616 4.377058 18 C 5.541568 2.408988 3.569895 5.053527 5.331738 19 C 5.742113 3.561351 2.349125 4.832893 5.084334 20 C 5.089338 4.066245 1.350631 3.788392 4.040253 21 C 2.868389 4.857857 3.290736 2.400890 3.210244 22 C 1.744224 4.999657 4.714778 2.896899 3.853785 23 C 1.714856 5.955029 7.093514 4.491716 5.401080 24 C 2.544650 6.148651 6.719589 4.924659 5.887826 25 C 3.990478 7.186321 7.789175 6.379462 7.346570 26 C 4.704950 8.093599 9.123505 7.339301 8.292492 27 C 6.080836 9.182307 10.178683 8.674243 9.634571 28 C 6.767274 9.460442 10.077313 9.149281 10.118830 29 C 6.301405 8.707960 8.894199 8.408578 9.369336 30 C 4.984687 7.551924 7.670453 7.023901 7.983277 31 C 8.201369 10.727569 11.344757 10.580449 11.550382 32 H 7.353601 6.849259 5.312859 4.622742 3.684261 33 H 7.406801 7.274186 2.636078 4.949110 4.629909 34 H 2.937767 2.589710 4.464198 2.444257 2.783276 35 H 6.131813 2.693582 4.501119 6.009685 6.344060 36 H 3.746832 5.600242 3.120449 3.330844 4.069390 37 H 2.446242 6.533813 8.120389 5.261259 6.112230 38 H 4.426516 8.121230 9.446610 7.186928 8.107085 39 H 6.781202 9.962611 11.192849 9.467063 10.414477 40 H 7.129266 9.175121 9.048487 9.032864 9.976905 41 H 4.916751 7.104951 6.747041 6.577921 7.510293 42 H 5.281074 6.501222 2.250407 3.355810 3.543344 43 H 4.721238 6.970916 3.798039 2.593361 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192468 6.626480 6.143230 0.000000 10 N 15.698035 14.238668 13.664836 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433468 12 C 1.319978 2.199025 1.342794 7.193371 14.600198 13 C 3.609803 2.430086 1.453920 4.889182 12.326515 14 C 4.486473 2.880748 2.439665 3.775064 11.375422 15 C 4.934561 3.746035 3.279892 3.615635 11.003961 16 C 5.574425 4.251380 4.213255 4.035663 11.158508 17 C 6.172452 5.211337 5.150311 4.823676 11.395104 18 C 6.436906 5.876198 5.513562 5.078567 11.246568 19 C 5.639489 5.326509 4.703844 5.040866 11.478293 20 C 4.723903 4.232988 3.487772 4.552415 11.529591 21 C 5.787411 4.346204 3.763530 2.408532 9.952750 22 C 7.089599 5.401373 5.044121 1.299799 8.874725 23 C 9.188481 7.251504 7.173743 2.306892 7.769128 24 C 9.305872 7.568109 7.248026 1.377289 6.864805 25 C 10.636286 8.980640 8.574180 2.458631 5.389956 26 C 11.809464 10.034532 9.734379 3.739735 4.831925 27 C 13.046619 11.337573 10.969817 4.878113 3.509088 28 C 13.227086 11.690749 11.177355 5.072406 2.596085 29 C 12.199749 10.809106 10.191135 4.224507 3.511077 30 C 10.870119 9.435244 8.851052 2.838969 4.834822 31 C 14.590729 13.100123 12.550109 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199891 33 H 2.150171 3.226541 2.130195 7.327883 14.507258 34 H 5.887567 4.241425 4.478797 4.138251 11.253174 35 H 7.485995 6.960735 6.590435 5.458439 10.935051 36 H 6.039368 4.893833 4.043424 2.559217 9.706381 37 H 10.045543 8.026961 8.065921 3.349602 7.732665 38 H 11.842585 9.939700 9.776902 4.093349 5.635995 39 H 13.956350 12.175148 11.872957 5.844339 3.485513 40 H 12.526367 11.292015 10.572964 4.859950 3.488831 41 H 10.094552 8.810810 8.125445 2.462822 5.655025 42 H 3.931536 3.305122 2.068512 4.940594 12.117732 43 H 4.149552 2.779418 2.084640 5.089594 12.393367 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066965 3.616541 1.516420 0.000000 15 C 4.676451 4.121067 2.677142 1.553053 0.000000 16 C 5.084971 5.052641 3.893977 2.587388 1.485555 17 C 5.818170 5.750220 4.987497 3.821170 2.458094 18 C 6.383587 5.879922 5.296542 4.360876 2.818450 19 C 5.804016 4.925497 4.470900 3.850266 2.411077 20 C 4.852972 3.857256 3.146966 2.660951 1.475788 21 C 5.493309 4.794937 2.597010 1.473003 1.573814 22 C 6.621920 6.175715 3.877498 2.617573 2.674753 23 C 8.504894 8.400169 6.078517 4.784725 4.870687 24 C 8.806227 8.377456 6.026152 4.829347 4.735234 25 C 10.208458 9.648530 7.300157 6.183180 5.981303 26 C 11.287497 10.866864 8.476162 7.327369 7.203236 27 C 12.582483 12.059980 9.678814 8.578313 8.383218 28 C 12.899462 12.168103 9.857101 8.844623 8.528439 29 C 11.976198 11.101394 8.873602 7.931223 7.533697 30 C 10.609638 9.796488 7.547525 6.560834 6.197712 31 C 14.300697 13.508033 11.218215 10.242798 9.892351 32 H 1.080182 3.133708 4.461612 4.886379 5.452451 33 H 3.149318 1.080264 2.877210 4.056272 4.413432 34 H 5.162600 5.477426 4.171669 2.768570 2.226983 35 H 7.455784 6.930105 6.315237 5.339872 3.789323 36 H 5.967244 4.896828 2.761734 2.186802 2.209698 37 H 9.274326 9.322546 7.023347 5.725126 5.841819 38 H 11.206983 10.976349 8.572840 7.378624 7.373193 39 H 13.433224 12.999181 10.594048 9.473644 9.324863 40 H 12.412905 11.386671 9.261979 8.416086 7.936754 41 H 9.936241 8.986144 6.835913 5.934085 5.485783 42 H 4.143720 2.666386 1.087470 2.175094 2.893810 43 H 3.891679 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744029 2.358596 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637010 3.726087 4.042543 3.613483 2.649808 22 C 3.097464 4.134103 4.642037 4.571629 3.881651 23 C 4.721929 5.567232 6.298814 6.602574 6.140443 24 C 4.844730 5.579273 6.000364 6.180877 5.787927 25 C 6.109222 6.671940 6.904149 7.109114 6.860869 26 C 7.188813 7.741369 8.087639 8.399749 8.168873 27 C 8.398800 8.849454 9.062679 9.375836 9.234550 28 C 8.675162 9.027039 9.014315 9.239439 9.182009 29 C 7.814271 8.138797 7.978421 8.091682 8.048255 30 C 6.498150 6.920097 6.855255 6.943145 6.804772 31 C 10.044031 10.325512 10.229820 10.459391 10.468122 32 H 5.624433 6.287770 6.981537 6.550993 5.704008 33 H 5.514422 6.119465 5.998735 4.877366 3.860802 34 H 1.082869 2.109426 3.402669 3.826425 3.433659 35 H 3.300078 2.196510 1.088147 2.160385 3.330341 36 H 3.479058 4.380036 4.355789 3.681809 2.727954 37 H 5.539048 6.326082 7.147840 7.559095 7.142760 38 H 7.240796 7.868351 8.398568 8.772610 8.478684 39 H 9.265850 9.718683 10.004101 10.373770 10.232449 40 H 8.309666 8.546178 8.204773 8.237424 8.268666 41 H 5.939046 6.334843 6.119250 6.073805 5.937180 42 H 4.303688 5.240185 5.250429 4.226601 2.929206 43 H 4.676739 5.873087 6.280572 5.507605 4.186519 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096654 4.721580 3.025699 2.507501 1.400684 27 C 7.281069 5.973332 4.408638 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268736 2.793873 29 C 6.485286 5.516005 4.953151 3.763722 2.421258 30 C 5.124024 4.129926 3.771592 2.484610 1.400184 31 C 8.829334 7.726951 6.624582 5.707197 4.232345 32 H 6.324205 7.341397 9.051952 9.477344 10.910689 33 H 4.998290 6.448930 8.781623 8.594245 9.768836 34 H 2.970099 3.079344 4.282574 4.706843 6.058653 35 H 4.837275 5.239370 6.648684 6.261091 6.979152 36 H 1.085567 2.128807 4.482898 3.905455 4.935765 37 H 4.930874 3.482096 1.079996 2.211058 2.944123 38 H 6.291622 4.839800 2.726318 2.734083 2.161073 39 H 8.226942 6.869235 5.072845 4.655651 3.406704 40 H 6.948317 6.154777 5.896343 4.634406 3.406191 41 H 4.465016 3.728546 4.034509 2.672443 2.145048 42 H 2.753041 4.145750 6.481581 6.199495 7.340949 43 H 3.075690 4.099447 6.078719 6.108573 7.375727 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927225 13.250782 13.642158 12.773127 11.395621 33 H 11.045991 12.168943 12.156564 11.015752 9.766503 34 H 6.992565 8.273449 8.721555 8.003312 6.670823 35 H 8.112581 8.971651 8.841809 7.823162 6.825653 36 H 6.254488 7.317527 7.301006 6.214600 4.925030 37 H 2.915611 4.249232 5.284287 5.308988 4.310456 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599211 9.712128 9.736591 8.651656 7.385988 43 H 8.464745 9.675941 9.927469 9.023890 7.714136 31 32 33 34 35 31 C 0.000000 32 H 15.057687 0.000000 33 H 13.447753 4.164686 0.000000 34 H 10.120223 5.568081 6.084491 0.000000 35 H 9.972296 8.027456 6.989952 4.185318 0.000000 36 H 8.620004 6.894581 4.867183 3.980560 5.076003 37 H 6.627172 9.741468 9.759455 4.971499 7.439474 38 H 4.588164 11.771710 11.254463 6.884111 8.488944 39 H 2.671707 14.061523 13.147379 9.059989 9.897137 40 H 2.672988 13.255535 11.202664 8.618572 7.983983 41 H 4.603759 10.770566 8.884740 6.262330 6.127438 42 H 11.043860 5.193271 2.569259 4.791075 6.209952 43 H 11.286515 4.795488 3.539418 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604170 2.256743 0.000000 39 H 8.317326 4.704454 2.463048 0.000000 40 H 6.537948 6.330765 4.956913 4.297225 0.000000 41 H 4.120661 4.780231 4.292873 4.957263 2.486895 42 H 2.494098 7.490630 8.827272 10.679381 8.919901 43 H 3.224984 6.962237 8.493963 10.543530 9.465148 41 42 43 41 H 0.000000 42 H 6.569559 0.000000 43 H 7.090066 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253066 0.0636597 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4349225192 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000009 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2353 1501. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1773 1313. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001873 -0.000000470 0.000000131 2 9 -0.000000579 -0.000002758 0.000000363 3 9 -0.000001936 0.000001210 -0.000000317 4 8 0.000001279 0.000000674 0.000000057 5 1 0.000001469 0.000000795 -0.000000060 6 7 -0.000000517 0.000002242 -0.000000281 7 7 0.000000816 0.000001573 -0.000000088 8 7 -0.000000024 0.000002099 -0.000000417 9 7 0.000000195 0.000000005 0.000000039 10 7 -0.000000349 -0.000001671 0.000000248 11 6 0.000000448 0.000001827 -0.000000351 12 6 -0.000000970 0.000002571 -0.000000466 13 6 0.000000039 0.000002171 -0.000000369 14 6 0.000000261 0.000000697 -0.000000163 15 6 -0.000000549 0.000000351 0.000000172 16 6 -0.000000198 -0.000001074 0.000000182 17 6 -0.000001154 -0.000001804 0.000000180 18 6 -0.000002099 -0.000001330 0.000000052 19 6 -0.000002475 -0.000001001 0.000000042 20 6 -0.000001791 0.000000538 -0.000000204 21 6 -0.000000029 0.000000747 -0.000000269 22 6 0.000000442 0.000000094 0.000000112 23 6 0.000001786 -0.000000956 0.000000310 24 6 0.000001074 -0.000000557 0.000000008 25 6 0.000000658 -0.000000858 0.000000127 26 6 0.000001367 -0.000001277 0.000000357 27 6 0.000001150 -0.000001639 0.000000216 28 6 0.000000130 -0.000001213 0.000000222 29 6 -0.000000571 -0.000000770 -0.000000022 30 6 -0.000000332 -0.000000473 0.000000090 31 6 -0.000000192 -0.000001427 0.000000230 32 1 0.000000868 0.000001433 -0.000000142 33 1 -0.000001561 0.000002824 -0.000000538 34 1 0.000000600 -0.000001214 0.000000226 35 1 -0.000002606 -0.000002247 0.000000173 36 1 -0.000000665 0.000001161 -0.000000200 37 1 0.000002600 -0.000001333 0.000000311 38 1 0.000002247 -0.000001418 0.000000343 39 1 0.000001767 -0.000001821 0.000000374 40 1 -0.000001438 -0.000000598 0.000000028 41 1 -0.000000974 -0.000000250 0.000000032 42 1 -0.000000725 0.000002446 -0.000000418 43 1 0.000000664 0.000002702 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002824 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000069 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 34 DE= 4.00D-11 DEPred=-2.08D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00144 0.00467 0.01093 0.01126 Eigenvalues --- 0.01304 0.01547 0.01638 0.01745 0.01807 Eigenvalues --- 0.01872 0.01902 0.01988 0.02049 0.02090 Eigenvalues --- 0.02130 0.02147 0.02158 0.02188 0.02204 Eigenvalues --- 0.02215 0.02243 0.02257 0.02400 0.02459 Eigenvalues --- 0.02509 0.02559 0.02607 0.02641 0.02869 Eigenvalues --- 0.03278 0.03316 0.04898 0.05399 0.05821 Eigenvalues --- 0.05982 0.06321 0.06584 0.07394 0.07522 Eigenvalues --- 0.08218 0.09162 0.09483 0.10742 0.12399 Eigenvalues --- 0.12948 0.13985 0.15803 0.15916 0.15959 Eigenvalues --- 0.15990 0.16004 0.16007 0.16059 0.16098 Eigenvalues --- 0.16728 0.17052 0.18042 0.20651 0.21510 Eigenvalues --- 0.22003 0.22258 0.22902 0.23058 0.23584 Eigenvalues --- 0.23811 0.24188 0.24290 0.24592 0.24934 Eigenvalues --- 0.25129 0.25294 0.25964 0.27366 0.28406 Eigenvalues --- 0.29350 0.29815 0.30736 0.31183 0.32698 Eigenvalues --- 0.33412 0.33441 0.34364 0.34690 0.34960 Eigenvalues --- 0.35075 0.35162 0.35259 0.35396 0.35420 Eigenvalues --- 0.35455 0.35570 0.35683 0.35862 0.35900 Eigenvalues --- 0.36315 0.37038 0.37470 0.40864 0.41893 Eigenvalues --- 0.42503 0.43974 0.45359 0.45792 0.46370 Eigenvalues --- 0.46725 0.48068 0.48246 0.48794 0.49774 Eigenvalues --- 0.50604 0.51711 0.52565 0.52976 0.53822 Eigenvalues --- 0.55001 0.56264 0.56986 0.59152 0.61977 Eigenvalues --- 0.65500 0.67685 1.30032 Eigenvalue 1 is 9.54D-05 Eigenvector: D87 D88 D85 D86 D25 1 -0.44792 -0.44301 -0.42578 -0.42088 0.15246 D24 D23 D75 D22 D76 1 0.15093 0.14508 0.12889 0.11752 0.11624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.75873608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98558 0.01442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 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0.01860 -0.00000 -0.00000 -0.00000 -0.00000 0.01860 D91 0.00753 -0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 0.00000 -0.00000 -0.00000 -0.00000 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 -0.00000 -0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13941 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.202143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578288 5.333692 7.261286 2 9 0 -1.127513 7.968462 3.817367 3 9 0 3.875582 9.622285 3.827619 4 8 0 3.099141 5.642127 4.899180 5 1 0 3.278959 5.389133 3.971804 6 7 0 5.299222 7.394271 0.962015 7 7 0 4.424392 5.993413 2.492958 8 7 0 4.969136 7.070859 3.098496 9 7 0 2.035423 7.549773 8.474666 10 7 0 -0.329066 9.373832 15.482071 11 6 0 4.644368 6.235745 1.212895 12 6 0 5.481510 7.894423 2.169889 13 6 0 4.924527 7.192402 4.546639 14 6 0 3.516932 6.947943 5.055013 15 6 0 2.405359 8.022712 4.909228 16 6 0 1.045689 7.535080 4.562261 17 6 0 0.101546 8.395030 4.137182 18 6 0 0.338431 9.827062 4.264400 19 6 0 1.627524 10.192318 4.201362 20 6 0 2.655285 9.363447 4.345386 21 6 0 3.040024 7.600910 6.286244 22 6 0 2.257413 6.937844 7.349615 23 6 0 0.953150 5.546256 8.843927 24 6 0 1.296762 6.773822 9.340231 25 6 0 0.946965 7.315625 10.666765 26 6 0 0.339317 6.516328 11.643394 27 6 0 0.007451 7.041397 12.882031 28 6 0 0.286502 8.384006 13.162377 29 6 0 0.898653 9.190804 12.197733 30 6 0 1.225223 8.656074 10.960509 31 6 0 -0.054483 8.932855 14.447561 32 1 0 4.320373 5.552454 0.441576 33 1 0 5.958812 8.830796 2.419606 34 1 0 0.815529 6.482164 4.667134 35 1 0 -0.478147 10.461999 4.602214 36 1 0 3.661845 8.394644 6.688463 37 1 0 0.371182 4.766019 9.311833 38 1 0 0.130358 5.471079 11.442034 39 1 0 -0.461837 6.420061 13.636424 40 1 0 1.113079 10.229605 12.422689 41 1 0 1.699490 9.270408 10.204421 42 1 0 5.293341 8.179792 4.814275 43 1 0 5.569262 6.427049 4.988225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111159 0.000000 3 F 5.954801 5.269364 0.000000 4 O 2.826246 4.944366 4.194372 0.000000 5 H 3.703519 5.108207 4.277420 0.977941 0.000000 6 N 7.600800 7.055895 3.899036 4.838558 4.142568 7 N 5.592181 6.039745 3.905281 2.769404 1.965745 8 N 5.643086 6.204159 2.870062 2.963212 2.539206 9 N 2.567543 5.645342 5.410779 4.189833 5.146894 10 N 9.356389 11.776157 12.392216 11.733532 12.703618 11 C 6.840876 6.565074 4.347007 4.040892 3.192596 12 C 6.907591 6.811670 2.883154 4.265859 3.791385 13 C 4.692700 6.145022 2.742554 2.420677 2.508009 14 C 3.351386 4.913664 2.964326 1.379851 1.913076 15 C 3.667022 3.698146 2.426946 2.479641 2.928767 16 C 3.523423 2.337839 3.592272 2.813086 3.152971 17 C 4.616556 1.339712 3.980619 4.140615 4.377068 18 C 5.541565 2.408988 3.569894 5.053528 5.331747 19 C 5.742108 3.561350 2.349124 4.832892 5.084340 20 C 5.089334 4.066245 1.350631 3.788392 4.040260 21 C 2.868389 4.857860 3.290737 2.400889 3.210246 22 C 1.744223 4.999667 4.714779 2.896897 3.853786 23 C 1.714856 5.955043 7.093516 4.491714 5.401080 24 C 2.544650 6.148683 6.719594 4.924656 5.887825 25 C 3.990478 7.186370 7.789184 6.379459 7.346569 26 C 4.704949 8.093639 9.123512 7.339297 8.292489 27 C 6.080835 9.182359 10.178693 8.674238 9.634568 28 C 6.767274 9.460514 10.077328 9.149276 10.118829 29 C 6.301406 8.708042 8.894216 8.408574 9.369337 30 C 4.984689 7.551996 7.670468 7.023898 7.983278 31 C 8.201370 10.727650 11.344774 10.580445 11.550381 32 H 7.353594 6.849272 5.312876 4.622736 3.684254 33 H 7.406794 7.274157 2.636058 4.949103 4.629900 34 H 2.937757 2.589710 4.464198 2.444256 2.783288 35 H 6.131812 2.693583 4.501119 6.009687 6.344071 36 H 3.746833 5.600247 3.120451 3.330843 4.069390 37 H 2.446241 6.533826 8.120390 5.261256 6.112229 38 H 4.426515 8.121250 9.446614 7.186923 8.107080 39 H 6.781201 9.962657 11.192859 9.467057 10.414473 40 H 7.129268 9.175216 9.048507 9.032861 9.976907 41 H 4.916753 7.105031 6.747058 6.577919 7.510295 42 H 5.281076 6.501219 2.250403 3.355811 3.543341 43 H 4.721241 6.970915 3.798037 2.593363 2.712171 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192466 6.626481 6.143227 0.000000 10 N 15.698035 14.238667 13.664829 7.617199 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433470 12 C 1.319978 2.199025 1.342794 7.193366 14.600192 13 C 3.609803 2.430085 1.453919 4.889175 12.326498 14 C 4.486469 2.880752 2.439665 3.775062 11.375419 15 C 4.934559 3.746052 3.279898 3.615642 11.003981 16 C 5.574419 4.251398 4.213259 4.035678 11.158548 17 C 6.172442 5.211356 5.150314 4.823702 11.395173 18 C 6.436898 5.876218 5.513566 5.078599 11.246649 19 C 5.639485 5.326529 4.703848 5.040888 11.478352 20 C 4.723903 4.233008 3.487779 4.552427 11.529622 21 C 5.787408 4.346209 3.763531 2.408532 9.952751 22 C 7.089595 5.401375 5.044120 1.299799 8.874725 23 C 9.188474 7.251502 7.173740 2.306892 7.769129 24 C 9.305867 7.568108 7.248022 1.377289 6.864805 25 C 10.636283 8.980638 8.574175 2.458631 5.389957 26 C 11.809459 10.034528 9.734373 3.739736 4.831925 27 C 13.046615 11.337569 10.969811 4.878113 3.509088 28 C 13.227085 11.690747 11.177349 5.072406 2.596085 29 C 12.199750 10.809107 10.191129 4.224507 3.511078 30 C 10.870119 9.435245 8.851047 2.838968 4.834823 31 C 14.590729 13.100121 12.550102 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199898 33 H 2.150171 3.226541 2.130195 7.327875 14.507249 34 H 5.887559 4.241440 4.478799 4.138264 11.253208 35 H 7.485987 6.960755 6.590439 5.458477 10.935155 36 H 6.039368 4.893838 4.043425 2.559214 9.706375 37 H 10.045533 8.026958 8.065917 3.349602 7.732666 38 H 11.842577 9.939694 9.776896 4.093350 5.635995 39 H 13.956344 12.175142 11.872950 5.844340 3.485513 40 H 12.526371 11.292018 10.572958 4.859949 3.488832 41 H 10.094555 8.810814 8.125440 2.462821 5.655026 42 H 3.931538 3.305123 2.068512 4.940588 12.117716 43 H 4.149555 2.779410 2.084639 5.089578 12.393329 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479587 2.540079 0.000000 14 C 4.066965 3.616536 1.516420 0.000000 15 C 4.676461 4.121061 2.677143 1.553054 0.000000 16 C 5.084980 5.052631 3.893978 2.587388 1.485555 17 C 5.818178 5.750205 4.987496 3.821170 2.458095 18 C 6.383599 5.879909 5.296543 4.360878 2.818452 19 C 5.804029 4.925485 4.470899 3.850266 2.411077 20 C 4.852986 3.857248 3.146966 2.660952 1.475788 21 C 5.493311 4.794933 2.597009 1.473003 1.573814 22 C 6.621920 6.175710 3.877495 2.617572 2.674755 23 C 8.504889 8.400162 6.078513 4.784723 4.870688 24 C 8.806224 8.377450 6.026145 4.829345 4.735241 25 C 10.208457 9.648524 7.300146 6.183178 5.981314 26 C 11.287493 10.866858 8.476153 7.327366 7.203244 27 C 12.582480 12.059974 9.678802 8.578310 8.383229 28 C 12.899463 12.168097 9.857086 8.844620 8.528456 29 C 11.976202 11.101389 8.873585 7.931221 7.533718 30 C 10.609642 9.796483 7.547510 6.560832 6.197731 31 C 14.300699 13.508027 11.218199 10.242795 9.892370 32 H 1.080182 3.133708 4.461611 4.886380 5.452465 33 H 3.149318 1.080264 2.877212 4.056265 4.413417 34 H 5.162606 5.477416 4.171669 2.768570 2.226983 35 H 7.455795 6.930091 6.315239 5.339876 3.789325 36 H 5.967247 4.896827 2.761732 2.186802 2.209699 37 H 9.274319 9.322538 7.023344 5.725124 5.841819 38 H 11.206975 10.976343 8.572835 7.378621 7.373196 39 H 13.433219 12.999175 10.594037 9.473641 9.324873 40 H 12.412913 11.386666 9.261960 8.416084 7.936779 41 H 9.936248 8.986140 6.835896 5.934083 5.485806 42 H 4.143721 2.666388 1.087470 2.175094 2.893809 43 H 3.891676 3.178664 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328180 0.000000 21 C 2.637010 3.726090 4.042550 3.613487 2.649809 22 C 3.097468 4.134112 4.642049 4.571636 3.881654 23 C 4.721933 5.567243 6.298829 6.602582 6.140446 24 C 4.844745 5.579299 6.000395 6.180898 5.787937 25 C 6.109246 6.671979 6.904195 7.109147 6.860886 26 C 7.188829 7.741401 8.087677 8.399776 8.168887 27 C 8.398824 8.849495 9.062728 9.375871 9.234568 28 C 8.675197 9.027097 9.014384 9.239488 9.182035 29 C 7.814312 8.138864 7.978499 8.091739 8.048286 30 C 6.498187 6.920157 6.855325 6.943195 6.804799 31 C 10.044069 10.325576 10.229896 10.459446 10.468151 32 H 5.624448 6.287786 6.981556 6.551012 5.704027 33 H 5.514402 6.119439 5.998708 4.877341 3.860782 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479060 4.380041 4.355798 3.681815 2.727957 37 H 5.539051 6.326092 7.147853 7.559102 7.142763 38 H 7.240802 7.868366 8.398590 8.772625 8.478691 39 H 9.265869 9.718719 10.004145 10.373801 10.232465 40 H 8.309713 8.546256 8.204865 8.237492 8.268703 41 H 5.939090 6.334911 6.119330 6.073864 5.937212 42 H 4.303686 5.240183 5.250427 4.226598 2.929203 43 H 4.676740 5.873087 6.280574 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888237 2.422930 0.000000 24 C 3.612461 2.216373 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096655 4.721580 3.025698 2.507501 1.400684 27 C 7.281069 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485286 5.516005 4.953152 3.763722 2.421258 30 C 5.124024 4.129926 3.771593 2.484610 1.400184 31 C 8.829335 7.726952 6.624583 5.707198 4.232346 32 H 6.324208 7.341397 9.051947 9.477344 10.910690 33 H 4.998283 6.448923 8.781615 8.594237 9.768828 34 H 2.970099 3.079347 4.282576 4.706855 6.058672 35 H 4.837284 5.239386 6.648704 6.261130 6.979212 36 H 1.085567 2.128806 4.482897 3.905452 4.935761 37 H 4.930873 3.482096 1.079996 2.211058 2.944123 38 H 6.291622 4.839800 2.726316 2.734083 2.161073 39 H 8.226942 6.869235 5.072845 4.655651 3.406704 40 H 6.948317 6.154777 5.896345 4.634406 3.406192 41 H 4.465016 3.728546 4.034511 2.672443 2.145048 42 H 2.753041 4.145749 6.481579 6.199490 7.340940 43 H 3.075687 4.099441 6.078712 6.108558 7.375705 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927221 13.250781 13.642162 12.773136 11.395629 33 H 11.045984 12.168936 12.156556 11.015743 9.766494 34 H 6.992578 8.273468 8.721584 8.003347 6.670854 35 H 8.112631 8.971716 8.841896 7.823261 6.825741 36 H 6.254487 7.317524 7.301001 6.214592 4.925022 37 H 2.915609 4.249231 5.284288 5.308990 4.310458 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395843 2.149644 1.083514 42 H 8.599205 9.712119 9.736577 8.651640 7.385974 43 H 8.464726 9.675916 9.927437 9.023854 7.714104 31 32 33 34 35 31 C 0.000000 32 H 15.057693 0.000000 33 H 13.447745 4.164686 0.000000 34 H 10.120255 5.568091 6.084473 0.000000 35 H 9.972393 8.027474 6.989925 4.185319 0.000000 36 H 8.619998 6.894585 4.867179 3.980560 5.076014 37 H 6.627173 9.741460 9.759447 4.971501 7.439493 38 H 4.588164 11.771701 11.254456 6.884114 8.488975 39 H 2.671707 14.061518 13.147372 9.060004 9.897195 40 H 2.672989 13.255548 11.202655 8.618613 7.984099 41 H 4.603759 10.770579 8.884730 6.262367 6.127537 42 H 11.043845 5.193272 2.569261 4.791074 6.209953 43 H 11.286480 4.795483 3.539428 4.764884 7.280178 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604170 2.256738 0.000000 39 H 8.317325 4.704452 2.463048 0.000000 40 H 6.537938 6.330767 4.956913 4.297224 0.000000 41 H 4.120650 4.780234 4.292873 4.957263 2.486896 42 H 2.494097 7.490628 8.827270 10.679374 8.919881 43 H 3.224978 6.962230 8.493952 10.543508 9.465108 41 42 43 41 H 0.000000 42 H 6.569542 0.000000 43 H 7.090031 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253051 0.0636595 0.0617089 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4338580624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000021 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 416. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2082 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 416. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 876 846. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001866 -0.000000293 0.000000250 2 9 -0.000000767 -0.000002818 0.000000389 3 9 -0.000001919 0.000001235 -0.000000266 4 8 0.000001317 0.000000694 0.000000273 5 1 0.000001425 0.000000847 -0.000000216 6 7 -0.000000555 0.000002138 -0.000000299 7 7 0.000000703 0.000001632 -0.000000323 8 7 -0.000000115 0.000002074 -0.000000434 9 7 0.000000265 -0.000000083 -0.000000008 10 7 -0.000000442 -0.000001599 0.000000219 11 6 0.000000389 0.000001812 -0.000000342 12 6 -0.000000732 0.000002561 -0.000000463 13 6 0.000000054 0.000002096 -0.000000171 14 6 0.000000260 0.000000976 -0.000000139 15 6 -0.000000698 0.000000063 0.000000027 16 6 -0.000000159 -0.000001022 0.000000077 17 6 -0.000000788 -0.000001626 0.000000176 18 6 -0.000002182 -0.000001702 0.000000266 19 6 -0.000002614 -0.000000503 -0.000000067 20 6 -0.000001692 0.000000177 -0.000000215 21 6 -0.000000125 0.000000669 -0.000000184 22 6 0.000000705 0.000000117 -0.000000219 23 6 0.000001913 -0.000000937 0.000000398 24 6 0.000000730 -0.000000711 0.000000258 25 6 0.000000701 -0.000000858 0.000000183 26 6 0.000001426 -0.000001238 0.000000302 27 6 0.000001220 -0.000001555 0.000000233 28 6 0.000000096 -0.000001159 0.000000172 29 6 -0.000000657 -0.000000811 0.000000041 30 6 -0.000000339 -0.000000528 0.000000165 31 6 -0.000000069 -0.000001550 0.000000116 32 1 0.000000875 0.000001505 -0.000000124 33 1 -0.000001553 0.000002838 -0.000000533 34 1 0.000000630 -0.000001129 0.000000226 35 1 -0.000002550 -0.000002231 0.000000200 36 1 -0.000000676 0.000001188 -0.000000243 37 1 0.000002567 -0.000001342 0.000000336 38 1 0.000002237 -0.000001429 0.000000362 39 1 0.000001759 -0.000001847 0.000000364 40 1 -0.000001475 -0.000000595 -0.000000010 41 1 -0.000000999 -0.000000209 0.000000016 42 1 -0.000000721 0.000002445 -0.000000455 43 1 0.000000690 0.000002706 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002838 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000063 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 35 DE= -4.82D-11 DEPred=-2.20D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00018 0.00137 0.00362 0.01038 0.01125 Eigenvalues --- 0.01331 0.01535 0.01638 0.01742 0.01805 Eigenvalues --- 0.01855 0.01899 0.01981 0.02055 0.02090 Eigenvalues --- 0.02131 0.02147 0.02159 0.02187 0.02204 Eigenvalues --- 0.02214 0.02250 0.02259 0.02404 0.02451 Eigenvalues --- 0.02506 0.02544 0.02621 0.02658 0.02830 Eigenvalues --- 0.03276 0.03343 0.04844 0.05323 0.05840 Eigenvalues --- 0.05959 0.06357 0.06598 0.07396 0.07530 Eigenvalues --- 0.08227 0.09183 0.09529 0.10624 0.12124 Eigenvalues --- 0.12965 0.13846 0.15800 0.15896 0.15975 Eigenvalues --- 0.15991 0.16004 0.16007 0.16065 0.16145 Eigenvalues --- 0.16667 0.17018 0.17959 0.20637 0.21507 Eigenvalues --- 0.22004 0.22233 0.22890 0.23068 0.23518 Eigenvalues --- 0.23812 0.24174 0.24312 0.24598 0.24951 Eigenvalues --- 0.25164 0.25431 0.25963 0.27135 0.28539 Eigenvalues --- 0.29398 0.29831 0.30731 0.31425 0.32957 Eigenvalues --- 0.33381 0.33701 0.34361 0.34554 0.34919 Eigenvalues --- 0.35075 0.35166 0.35270 0.35396 0.35414 Eigenvalues --- 0.35452 0.35559 0.35692 0.35889 0.35900 Eigenvalues --- 0.36287 0.37076 0.37665 0.41330 0.42151 Eigenvalues --- 0.42519 0.44126 0.45786 0.45964 0.46361 Eigenvalues --- 0.46856 0.47806 0.48053 0.48921 0.50109 Eigenvalues --- 0.50406 0.51964 0.52563 0.52935 0.53950 Eigenvalues --- 0.54975 0.56539 0.57040 0.59314 0.62068 Eigenvalues --- 0.65958 0.67628 1.30178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.08038651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59864 0.40136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 -0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 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-0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.042383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578297 5.333686 7.261291 2 9 0 -1.127513 7.968468 3.817380 3 9 0 3.875586 9.622282 3.827622 4 8 0 3.099141 5.642124 4.899179 5 1 0 3.278952 5.389134 3.971800 6 7 0 5.299223 7.394274 0.962011 7 7 0 4.424379 5.993420 2.492949 8 7 0 4.969132 7.070858 3.098490 9 7 0 2.035426 7.549770 8.474666 10 7 0 -0.329082 9.373841 15.482061 11 6 0 4.644358 6.235753 1.212887 12 6 0 5.481515 7.894421 2.169887 13 6 0 4.924528 7.192397 4.546634 14 6 0 3.516934 6.947939 5.055012 15 6 0 2.405362 8.022709 4.909231 16 6 0 1.045691 7.535081 4.562266 17 6 0 0.101548 8.395034 4.137193 18 6 0 0.338436 9.827064 4.264414 19 6 0 1.627529 10.192318 4.201372 20 6 0 2.655290 9.363445 4.345391 21 6 0 3.040029 7.600905 6.286245 22 6 0 2.257419 6.937839 7.349616 23 6 0 0.953157 5.546250 8.843931 24 6 0 1.296766 6.773819 9.340233 25 6 0 0.946966 7.315624 10.666765 26 6 0 0.339324 6.516326 11.643397 27 6 0 0.007454 7.041398 12.882032 28 6 0 0.286495 8.384010 13.162372 29 6 0 0.898639 9.190809 12.197725 30 6 0 1.225214 8.656076 10.960503 31 6 0 -0.054495 8.932862 14.447554 32 1 0 4.320357 5.552468 0.441565 33 1 0 5.958826 8.830788 2.419607 34 1 0 0.815530 6.482165 4.667138 35 1 0 -0.478140 10.462002 4.602235 36 1 0 3.661852 8.394638 6.688464 37 1 0 0.371191 4.766013 9.311837 38 1 0 0.130373 5.471075 11.442041 39 1 0 -0.461829 6.420061 13.636427 40 1 0 1.113057 10.229613 12.422677 41 1 0 1.699475 9.270411 10.204413 42 1 0 5.293345 8.179786 4.814272 43 1 0 5.569263 6.427042 4.988217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111164 0.000000 3 F 5.954802 5.269364 0.000000 4 O 2.826246 4.944367 4.194372 0.000000 5 H 3.703519 5.108203 4.277417 0.977941 0.000000 6 N 7.600805 7.055903 3.899037 4.838563 4.142573 7 N 5.592183 6.039738 3.905274 2.769406 1.965747 8 N 5.643088 6.204159 2.870059 2.963213 2.539208 9 N 2.567542 5.645334 5.410777 4.189834 5.146893 10 N 9.356388 11.776134 12.392211 11.733533 12.703618 11 C 6.840880 6.565072 4.347002 4.040896 3.192600 12 C 6.907595 6.811678 2.883158 4.265863 3.791389 13 C 4.692700 6.145022 2.742553 2.420677 2.508010 14 C 3.351386 4.913664 2.964325 1.379851 1.913075 15 C 3.667024 3.698146 2.426946 2.479641 2.928763 16 C 3.523427 2.337839 3.592272 2.813086 3.152966 17 C 4.616559 1.339712 3.980620 4.140616 4.377063 18 C 5.541567 2.408988 3.569895 5.053528 5.331743 19 C 5.742110 3.561350 2.349125 4.832891 5.084336 20 C 5.089336 4.066245 1.350631 3.788392 4.040256 21 C 2.868389 4.857860 3.290736 2.400889 3.210245 22 C 1.744223 4.999665 4.714778 2.896897 3.853785 23 C 1.714856 5.955042 7.093516 4.491714 5.401080 24 C 2.544650 6.148675 6.719593 4.924657 5.887825 25 C 3.990478 7.186358 7.789182 6.379459 7.346569 26 C 4.704949 8.093631 9.123510 7.339298 8.292489 27 C 6.080835 9.182348 10.178690 8.674239 9.634568 28 C 6.767273 9.460495 10.077323 9.149277 10.118829 29 C 6.301405 8.708018 8.894211 8.408575 9.369336 30 C 4.984688 7.551975 7.670463 7.023899 7.983278 31 C 8.201369 10.727628 11.344768 10.580445 11.550381 32 H 7.353599 6.849268 5.312870 4.622741 3.684258 33 H 7.406798 7.274171 2.636069 4.949107 4.629904 34 H 2.937762 2.589710 4.464198 2.444257 2.783282 35 H 6.131813 2.693584 4.501120 6.009687 6.344066 36 H 3.746833 5.600246 3.120449 3.330843 4.069389 37 H 2.446242 6.533826 8.120390 5.261257 6.112230 38 H 4.426515 8.121250 9.446614 7.186924 8.107081 39 H 6.781201 9.962649 11.192856 9.467058 10.414474 40 H 7.129267 9.175187 9.048501 9.032862 9.976906 41 H 4.916752 7.105005 6.747053 6.577920 7.510294 42 H 5.281076 6.501220 2.250403 3.355811 3.543342 43 H 4.721239 6.970915 3.798037 2.593362 2.712172 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626481 6.143229 0.000000 10 N 15.698036 14.238667 13.664832 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433470 12 C 1.319978 2.199025 1.342794 7.193369 14.600195 13 C 3.609803 2.430086 1.453920 4.889178 12.326503 14 C 4.486472 2.880751 2.439665 3.775063 11.375420 15 C 4.934563 3.746046 3.279896 3.615640 11.003975 16 C 5.574424 4.251391 4.213257 4.035674 11.158537 17 C 6.172449 5.211348 5.150313 4.823695 11.395154 18 C 6.436905 5.876210 5.513565 5.078589 11.246625 19 C 5.639489 5.326520 4.703846 5.040881 11.478335 20 C 4.723905 4.233000 3.487776 4.552424 11.529614 21 C 5.787411 4.346208 3.763532 2.408533 9.952750 22 C 7.089598 5.401375 5.044121 1.299799 8.874725 23 C 9.188479 7.251504 7.173742 2.306892 7.769129 24 C 9.305871 7.568109 7.248025 1.377289 6.864805 25 C 10.636286 8.980640 8.574177 2.458631 5.389956 26 C 11.809463 10.034530 9.734375 3.739736 4.831925 27 C 13.046618 11.337571 10.969813 4.878113 3.509088 28 C 13.227087 11.690748 11.177351 5.072406 2.596085 29 C 12.199752 10.809107 10.191132 4.224507 3.511077 30 C 10.870121 9.435245 8.851050 2.838968 4.834822 31 C 14.590730 13.100122 12.550105 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587248 16.199897 33 H 2.150171 3.226541 2.130195 7.327880 14.507253 34 H 5.887565 4.241434 4.478798 4.138260 11.253199 35 H 7.485994 6.960747 6.590438 5.458465 10.935123 36 H 6.039369 4.893837 4.043425 2.559215 9.706376 37 H 10.045539 8.026960 8.065919 3.349602 7.732666 38 H 11.842582 9.939697 9.776898 4.093350 5.635995 39 H 13.956348 12.175145 11.872952 5.844339 3.485513 40 H 12.526372 11.292018 10.572961 4.859949 3.488831 41 H 10.094556 8.810814 8.125443 2.462822 5.655025 42 H 3.931536 3.305123 2.068512 4.940591 12.117721 43 H 4.149554 2.779415 2.084640 5.089583 12.393339 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066967 3.616539 1.516420 0.000000 15 C 4.676459 4.121065 2.677143 1.553054 0.000000 16 C 5.084978 5.052637 3.893977 2.587388 1.485555 17 C 5.818176 5.750213 4.987496 3.821169 2.458094 18 C 6.383596 5.879916 5.296542 4.360878 2.818451 19 C 5.804024 4.925492 4.470898 3.850265 2.411076 20 C 4.852981 3.857253 3.146965 2.660951 1.475788 21 C 5.493311 4.794936 2.597010 1.473003 1.573814 22 C 6.621921 6.175713 3.877496 2.617573 2.674754 23 C 8.504893 8.400166 6.078515 4.784724 4.870689 24 C 8.806227 8.377454 6.026148 4.829346 4.735239 25 C 10.208459 9.648527 7.300150 6.183179 5.981311 26 C 11.287496 10.866861 8.476156 7.327367 7.203242 27 C 12.582483 12.059977 9.678805 8.578311 8.383227 28 C 12.899464 12.168100 9.857090 8.844621 8.528451 29 C 11.976202 11.101392 8.873591 7.931221 7.533712 30 C 10.609643 9.796486 7.547516 6.560833 6.197725 31 C 14.300700 13.508030 11.218204 10.242795 9.892364 32 H 1.080182 3.133707 4.461612 4.886381 5.452461 33 H 3.149318 1.080264 2.877211 4.056269 4.413426 34 H 5.162605 5.477422 4.171669 2.768570 2.226983 35 H 7.455792 6.930099 6.315238 5.339874 3.789324 36 H 5.967247 4.896828 2.761733 2.186802 2.209698 37 H 9.274324 9.322542 7.023345 5.725125 5.841820 38 H 11.206979 10.976346 8.572836 7.378622 7.373196 39 H 13.433222 12.999178 10.594040 9.473642 9.324871 40 H 12.412912 11.386670 9.261967 8.416085 7.936771 41 H 9.936247 8.986144 6.835903 5.934085 5.485799 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891677 3.178661 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637010 3.726089 4.042547 3.613485 2.649809 22 C 3.097467 4.134109 4.642045 4.571633 3.881653 23 C 4.721934 5.567242 6.298827 6.602581 6.140447 24 C 4.844742 5.579293 6.000386 6.180892 5.787935 25 C 6.109240 6.671969 6.904182 7.109138 6.860882 26 C 7.188827 7.741394 8.087668 8.399769 8.168884 27 C 8.398819 8.849485 9.062716 9.375862 9.234564 28 C 8.675188 9.027081 9.014364 9.239474 9.182028 29 C 7.814300 8.138844 7.978475 8.091722 8.048277 30 C 6.498176 6.920139 6.855304 6.943180 6.804792 31 C 10.044058 10.325558 10.229874 10.459430 10.468143 32 H 5.624444 6.287781 6.981550 6.551005 5.704021 33 H 5.514413 6.119452 5.998722 4.877354 3.860793 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380040 4.355795 3.681813 2.727956 37 H 5.539053 6.326092 7.147852 7.559102 7.142763 38 H 7.240803 7.868365 8.398586 8.772622 8.478690 39 H 9.265866 9.718712 10.004135 10.373794 10.232462 40 H 8.309698 8.546232 8.204835 8.237471 8.268692 41 H 5.939076 6.334889 6.119303 6.073845 5.937202 42 H 4.303686 5.240183 5.250428 4.226599 2.929203 43 H 4.676739 5.873086 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096655 4.721580 3.025698 2.507501 1.400684 27 C 7.281069 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268736 2.793873 29 C 6.485286 5.516005 4.953152 3.763722 2.421258 30 C 5.124024 4.129926 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624582 5.707197 4.232345 32 H 6.324209 7.341399 9.051951 9.477346 10.910692 33 H 4.998288 6.448927 8.781620 8.594242 9.768832 34 H 2.970099 3.079346 4.282578 4.706853 6.058668 35 H 4.837280 5.239381 6.648700 6.261119 6.979194 36 H 1.085567 2.128806 4.482898 3.905453 4.935763 37 H 4.930874 3.482097 1.079996 2.211058 2.944123 38 H 6.291622 4.839800 2.726317 2.734083 2.161073 39 H 8.226942 6.869236 5.072845 4.655651 3.406704 40 H 6.948317 6.154777 5.896344 4.634406 3.406191 41 H 4.465017 3.728546 4.034511 2.672443 2.145048 42 H 2.753042 4.145750 6.481580 6.199492 7.340944 43 H 3.075688 4.099443 6.078713 6.108562 7.375711 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250783 13.642163 12.773134 11.395628 33 H 11.045988 12.168940 12.156560 11.015748 9.766500 34 H 6.992577 8.273464 8.721576 8.003337 6.670845 35 H 8.112618 8.971699 8.841870 7.823230 6.825713 36 H 6.254487 7.317525 7.301002 6.214595 4.925025 37 H 2.915610 4.249232 5.284288 5.308989 4.310458 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599207 9.712122 9.736582 8.651646 7.385980 43 H 8.464730 9.675922 9.927446 9.023865 7.714114 31 32 33 34 35 31 C 0.000000 32 H 15.057693 0.000000 33 H 13.447749 4.164686 0.000000 34 H 10.120247 5.568089 6.084483 0.000000 35 H 9.972364 8.027469 6.989939 4.185319 0.000000 36 H 8.620000 6.894585 4.867182 3.980560 5.076010 37 H 6.627173 9.741465 9.759452 4.971503 7.439489 38 H 4.588164 11.771706 11.254460 6.884116 8.488969 39 H 2.671707 14.061522 13.147375 9.060002 9.897180 40 H 2.672988 13.255545 11.202660 8.618600 7.984061 41 H 4.603759 10.770576 8.884737 6.262355 6.127503 42 H 11.043850 5.193271 2.569259 4.791074 6.209952 43 H 11.286489 4.795486 3.539423 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604170 2.256740 0.000000 39 H 8.317325 4.704453 2.463048 0.000000 40 H 6.537942 6.330767 4.956914 4.297225 0.000000 41 H 4.120655 4.780233 4.292873 4.957263 2.486895 42 H 2.494098 7.490629 8.827271 10.679376 8.919889 43 H 3.224979 6.962231 8.493954 10.543513 9.465121 41 42 43 41 H 0.000000 42 H 6.569549 0.000000 43 H 7.090043 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253055 0.0636596 0.0617089 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4340390103 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2150 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2350 1527. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001862 -0.000000512 0.000000151 2 9 -0.000000681 -0.000002789 0.000000403 3 9 -0.000002039 0.000001269 -0.000000339 4 8 0.000001381 0.000000670 -0.000000187 5 1 0.000001370 0.000000759 0.000000036 6 7 -0.000000602 0.000002282 -0.000000418 7 7 0.000000813 0.000001629 -0.000000231 8 7 -0.000000100 0.000002147 -0.000000229 9 7 0.000000260 -0.000000049 0.000000086 10 7 -0.000000386 -0.000001636 0.000000272 11 6 0.000000394 0.000001713 -0.000000256 12 6 -0.000000817 0.000002445 -0.000000407 13 6 0.000000080 0.000002147 -0.000000315 14 6 0.000000235 0.000000911 -0.000000086 15 6 -0.000000640 0.000000194 -0.000000031 16 6 -0.000000172 -0.000001001 0.000000155 17 6 -0.000000994 -0.000001870 0.000000195 18 6 -0.000002142 -0.000001533 0.000000126 19 6 -0.000002390 -0.000000478 -0.000000083 20 6 -0.000001742 0.000000198 -0.000000075 21 6 -0.000000075 0.000000728 -0.000000199 22 6 0.000000560 0.000000092 0.000000063 23 6 0.000001887 -0.000000886 0.000000199 24 6 0.000000964 -0.000000532 0.000000119 25 6 0.000000691 -0.000000816 0.000000123 26 6 0.000001430 -0.000001271 0.000000274 27 6 0.000001171 -0.000001366 0.000000337 28 6 0.000000105 -0.000001183 0.000000286 29 6 -0.000000683 -0.000000855 0.000000176 30 6 -0.000000355 -0.000000569 0.000000097 31 6 -0.000000127 -0.000001547 -0.000000007 32 1 0.000000859 0.000001445 -0.000000165 33 1 -0.000001560 0.000002899 -0.000000492 34 1 0.000000606 -0.000001176 0.000000213 35 1 -0.000002602 -0.000002247 0.000000193 36 1 -0.000000690 0.000001200 -0.000000193 37 1 0.000002563 -0.000001344 0.000000337 38 1 0.000002237 -0.000001436 0.000000326 39 1 0.000001765 -0.000001813 0.000000343 40 1 -0.000001450 -0.000000653 0.000000002 41 1 -0.000000948 -0.000000247 -0.000000022 42 1 -0.000000756 0.000002416 -0.000000393 43 1 0.000000716 0.000002664 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002899 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000037 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 36 DE= 2.73D-11 DEPred=-9.04D-12 R=-3.02D+00 Trust test=-3.02D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00059 0.00151 0.00313 0.01073 0.01117 Eigenvalues --- 0.01270 0.01538 0.01639 0.01742 0.01794 Eigenvalues --- 0.01847 0.01893 0.01988 0.02058 0.02090 Eigenvalues --- 0.02132 0.02147 0.02159 0.02188 0.02204 Eigenvalues --- 0.02213 0.02253 0.02258 0.02398 0.02457 Eigenvalues --- 0.02489 0.02532 0.02612 0.02647 0.02798 Eigenvalues --- 0.03286 0.03317 0.04872 0.05279 0.05822 Eigenvalues --- 0.05928 0.06455 0.06524 0.07428 0.07536 Eigenvalues --- 0.08212 0.09150 0.09467 0.10088 0.12065 Eigenvalues --- 0.13056 0.13972 0.15776 0.15911 0.15962 Eigenvalues --- 0.15991 0.16004 0.16007 0.16048 0.16116 Eigenvalues --- 0.16625 0.16944 0.18023 0.20642 0.21541 Eigenvalues --- 0.21997 0.22206 0.22775 0.22923 0.23542 Eigenvalues --- 0.23818 0.24123 0.24204 0.24560 0.24879 Eigenvalues --- 0.25104 0.25217 0.25967 0.27027 0.28784 Eigenvalues --- 0.29332 0.29837 0.30650 0.31098 0.32700 Eigenvalues --- 0.33321 0.33402 0.34347 0.34624 0.34961 Eigenvalues --- 0.35075 0.35171 0.35266 0.35396 0.35420 Eigenvalues --- 0.35457 0.35546 0.35692 0.35885 0.35903 Eigenvalues --- 0.36165 0.36707 0.37614 0.40950 0.41928 Eigenvalues --- 0.42523 0.44019 0.45192 0.45798 0.46366 Eigenvalues --- 0.46942 0.47908 0.48124 0.48892 0.49588 Eigenvalues --- 0.50851 0.51815 0.52675 0.52888 0.53861 Eigenvalues --- 0.54928 0.56351 0.57072 0.59300 0.61597 Eigenvalues --- 0.65623 0.66537 1.30081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.65267793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.93553102D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 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2.58507 R35 2.04090 0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27738 A8 1.95016 -0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 -0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 -0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 -0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10516 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0.00000 0.00000 -2.56341 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38610 -0.00000 0.00000 -0.00000 -0.00000 -2.38610 D46 0.20133 -0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 0.00000 0.00000 -0.00000 -0.00000 -2.89082 D48 0.26532 0.00000 0.00000 -0.00000 -0.00000 0.26531 D49 -0.30398 0.00000 0.00000 -0.00000 -0.00000 -0.30398 D50 2.85216 -0.00000 0.00000 -0.00000 -0.00000 2.85215 D51 2.26905 0.00000 0.00000 -0.00000 -0.00000 2.26905 D52 -0.85800 0.00000 0.00000 -0.00000 -0.00000 -0.85800 D53 0.10421 0.00000 0.00000 0.00001 0.00001 0.10421 D54 3.08565 -0.00000 0.00000 0.00000 0.00000 3.08565 D55 -2.44256 0.00000 0.00000 0.00001 0.00001 -2.44255 D56 0.53889 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27785 0.00000 0.00000 0.00001 0.00001 1.27787 D58 -2.02389 -0.00000 0.00000 0.00001 0.00001 -2.02388 D59 -0.19088 -0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 -0.00000 0.00000 -0.00001 -0.00001 2.71970 D74 -0.25449 0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14573 -0.00000 0.00000 -0.00000 -0.00000 -0.14573 D76 2.98316 -0.00000 0.00000 -0.00000 -0.00000 2.98316 D77 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.086466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578304 5.333687 7.261290 2 9 0 -1.127522 7.968444 3.817391 3 9 0 3.875564 9.622285 3.827603 4 8 0 3.099151 5.642126 4.899181 5 1 0 3.278968 5.389134 3.971804 6 7 0 5.299225 7.394274 0.962009 7 7 0 4.424396 5.993418 2.492955 8 7 0 4.969137 7.070866 3.098491 9 7 0 2.035428 7.549772 8.474666 10 7 0 -0.329074 9.373840 15.482062 11 6 0 4.644373 6.235747 1.212892 12 6 0 5.481510 7.894429 2.169883 13 6 0 4.924529 7.192413 4.546634 14 6 0 3.516936 6.947945 5.055011 15 6 0 2.405357 8.022708 4.909228 16 6 0 1.045687 7.535070 4.562267 17 6 0 0.101538 8.395017 4.137198 18 6 0 0.338417 9.827049 4.264418 19 6 0 1.627508 10.192309 4.201370 20 6 0 2.655275 9.363443 4.345384 21 6 0 3.040027 7.600911 6.286243 22 6 0 2.257422 6.937842 7.349615 23 6 0 0.953163 5.546250 8.843930 24 6 0 1.296768 6.773820 9.340232 25 6 0 0.946968 7.315625 10.666764 26 6 0 0.339278 6.516341 11.643378 27 6 0 0.007409 7.041413 12.882013 28 6 0 0.286500 8.384011 13.162373 29 6 0 0.898691 9.190796 12.197744 30 6 0 1.225263 8.656064 10.960521 31 6 0 -0.054488 8.932862 14.447555 32 1 0 4.320380 5.552454 0.441574 33 1 0 5.958811 8.830803 2.419598 34 1 0 0.815534 6.482153 4.667140 35 1 0 -0.478161 10.461982 4.602241 36 1 0 3.661845 8.394648 6.688460 37 1 0 0.371202 4.766010 9.311837 38 1 0 0.130284 5.471102 11.442007 39 1 0 -0.461912 6.420087 13.636394 40 1 0 1.113146 10.229588 12.422710 41 1 0 1.699560 9.270388 10.204445 42 1 0 5.293334 8.179807 4.814267 43 1 0 5.569270 6.427067 4.988222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111153 0.000000 3 F 5.954804 5.269361 0.000000 4 O 2.826247 4.944370 4.194372 0.000000 5 H 3.703519 5.108212 4.277416 0.977941 0.000000 6 N 7.600803 7.055915 3.899034 4.838561 4.142570 7 N 5.592182 6.039755 3.905275 2.769405 1.965746 8 N 5.643088 6.204168 2.870060 2.963213 2.539206 9 N 2.567542 5.645329 5.410786 4.189834 5.146894 10 N 9.356389 11.776130 12.392221 11.733533 12.703618 11 C 6.840878 6.565091 4.347001 4.040894 3.192597 12 C 6.907594 6.811686 2.883155 4.265861 3.791387 13 C 4.692701 6.145025 2.742555 2.420678 2.508010 14 C 3.351386 4.913665 2.964328 1.379851 1.913076 15 C 3.667021 3.698146 2.426947 2.479641 2.928766 16 C 3.523421 2.337839 3.592270 2.813088 3.152972 17 C 4.616550 1.339712 3.980617 4.140618 4.377071 18 C 5.541559 2.408988 3.569894 5.053530 5.331750 19 C 5.742103 3.561349 2.349125 4.832891 5.084340 20 C 5.089333 4.066245 1.350631 3.788393 4.040259 21 C 2.868389 4.857857 3.290743 2.400890 3.210246 22 C 1.744223 4.999659 4.714784 2.896898 3.853786 23 C 1.714856 5.955029 7.093520 4.491715 5.401080 24 C 2.544650 6.148665 6.719600 4.924657 5.887826 25 C 3.990478 7.186348 7.789190 6.379460 7.346570 26 C 4.704950 8.093589 9.123517 7.339302 8.292493 27 C 6.080836 9.182311 10.178697 8.674242 9.634571 28 C 6.767275 9.460489 10.077333 9.149277 10.118830 29 C 6.301407 8.708042 8.894224 8.408573 9.369335 30 C 4.984689 7.552002 7.670476 7.023896 7.983276 31 C 8.201370 10.727623 11.344778 10.580445 11.550381 32 H 7.353596 6.849290 5.312869 4.622738 3.684255 33 H 7.406798 7.274174 2.636065 4.949106 4.629902 34 H 2.937756 2.589710 4.464196 2.444258 2.783288 35 H 6.131803 2.693584 4.501120 6.009688 6.344073 36 H 3.746833 5.600243 3.120461 3.330843 4.069390 37 H 2.446241 6.533812 8.120393 5.261256 6.112229 38 H 4.426515 8.121180 9.446618 7.186932 8.107088 39 H 6.781201 9.962594 11.192862 9.467063 10.414478 40 H 7.129269 9.175232 9.048516 9.032857 9.976903 41 H 4.916754 7.105062 6.747069 6.577914 7.510291 42 H 5.281077 6.501217 2.250404 3.355811 3.543342 43 H 4.721243 6.970919 3.798038 2.593366 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626482 6.143228 0.000000 10 N 15.698037 14.238667 13.664830 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827299 15.433471 12 C 1.319978 2.199025 1.342794 7.193369 14.600195 13 C 3.609803 2.430086 1.453920 4.889176 12.326498 14 C 4.486472 2.880752 2.439666 3.775063 11.375419 15 C 4.934565 3.746052 3.279899 3.615641 11.003977 16 C 5.574429 4.251401 4.213263 4.035673 11.158538 17 C 6.172460 5.211364 5.150321 4.823691 11.395151 18 C 6.436917 5.876226 5.513574 5.078585 11.246622 19 C 5.639500 5.326532 4.703853 5.040878 11.478333 20 C 4.723910 4.233007 3.487780 4.552426 11.529616 21 C 5.787412 4.346210 3.763532 2.408533 9.952750 22 C 7.089599 5.401376 5.044121 1.299799 8.874725 23 C 9.188477 7.251503 7.173742 2.306892 7.769130 24 C 9.305871 7.568109 7.248025 1.377289 6.864805 25 C 10.636287 8.980640 8.574177 2.458631 5.389956 26 C 11.809466 10.034534 9.734382 3.739738 4.831924 27 C 13.046621 11.337574 10.969819 4.878115 3.509087 28 C 13.227088 11.690748 11.177350 5.072406 2.596084 29 C 12.199750 10.809104 10.191125 4.224505 3.511077 30 C 10.870120 9.435242 8.851043 2.838965 4.834822 31 C 14.590731 13.100121 12.550103 6.477352 1.157612 32 H 2.149719 2.100817 3.128205 8.587249 16.199898 33 H 2.150171 3.226541 2.130195 7.327880 14.507252 34 H 5.887567 4.241441 4.478801 4.138261 11.253201 35 H 7.486007 6.960762 6.590446 5.458459 10.935118 36 H 6.039371 4.893838 4.043426 2.559214 9.706374 37 H 10.045537 8.026958 8.065918 3.349602 7.732669 38 H 11.842588 9.939705 9.776912 4.093355 5.635993 39 H 13.956352 12.175150 11.872961 5.844342 3.485512 40 H 12.526369 11.292012 10.572949 4.859946 3.488831 41 H 10.094553 8.810807 8.125430 2.462816 5.655025 42 H 3.931537 3.305122 2.068512 4.940589 12.117717 43 H 4.149555 2.779414 2.084640 5.089578 12.393330 11 12 13 14 15 11 C 0.000000 12 C 2.089941 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066967 3.616539 1.516420 0.000000 15 C 4.676464 4.121066 2.677142 1.553053 0.000000 16 C 5.084987 5.052640 3.893978 2.587389 1.485555 17 C 5.818192 5.750219 4.987498 3.821170 2.458095 18 C 6.383613 5.879924 5.296543 4.360878 2.818452 19 C 5.804038 4.925498 4.470898 3.850265 2.411075 20 C 4.852989 3.857255 3.146965 2.660951 1.475788 21 C 5.493313 4.794936 2.597009 1.473003 1.573813 22 C 6.621922 6.175713 3.877495 2.617573 2.674754 23 C 8.504891 8.400165 6.078515 4.784724 4.870687 24 C 8.806227 8.377454 6.026147 4.829346 4.735239 25 C 10.208459 9.648528 7.300148 6.183179 5.981312 26 C 11.287498 10.866867 8.476165 7.327372 7.203236 27 C 12.582485 12.059982 9.678813 8.578314 8.383221 28 C 12.899465 12.168100 9.857087 8.844621 8.528452 29 C 11.976202 11.101387 8.873578 7.931218 7.533720 30 C 10.609642 9.796481 7.547502 6.560829 6.197734 31 C 14.300700 13.508029 11.218200 10.242795 9.892366 32 H 1.080182 3.133707 4.461612 4.886381 5.452467 33 H 3.149318 1.080264 2.877211 4.056269 4.413424 34 H 5.162611 5.477422 4.171670 2.768570 2.226983 35 H 7.455810 6.930107 6.315238 5.339874 3.789324 36 H 5.967249 4.896830 2.761731 2.186802 2.209699 37 H 9.274321 9.322541 7.023345 5.725124 5.841818 38 H 11.206983 10.976358 8.572856 7.378631 7.373185 39 H 13.433224 12.999186 10.594053 9.473647 9.324862 40 H 12.412910 11.386660 9.261946 8.416078 7.936784 41 H 9.936246 8.986134 6.835878 5.934076 5.485816 42 H 4.143720 2.666387 1.087470 2.175094 2.893805 43 H 3.891678 3.178662 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417047 1.457057 0.000000 19 C 2.744026 2.358594 1.341322 0.000000 20 C 2.445559 2.739117 2.364173 1.328180 0.000000 21 C 2.637009 3.726087 4.042545 3.613482 2.649809 22 C 3.097465 4.134105 4.642041 4.571630 3.881654 23 C 4.721928 5.567231 6.298816 6.602573 6.140445 24 C 4.844738 5.579285 6.000378 6.180887 5.787935 25 C 6.109237 6.671962 6.904175 7.109133 6.860883 26 C 7.188808 7.741362 8.087636 8.399748 8.168877 27 C 8.398803 8.849458 9.062687 9.375843 9.234558 28 C 8.675188 9.027077 9.014359 9.239471 9.182030 29 C 7.814316 8.138864 7.978495 8.091736 8.048288 30 C 6.498194 6.920162 6.855327 6.943196 6.804804 31 C 10.044059 10.325555 10.229869 10.459427 10.468145 32 H 5.624455 6.287800 6.981570 6.551021 5.704029 33 H 5.514412 6.119454 5.998725 4.877355 3.860792 34 H 1.082869 2.109426 3.402670 3.826422 3.433658 35 H 3.300080 2.196511 1.088147 2.160385 3.330343 36 H 3.479059 4.380038 4.355793 3.681811 2.727958 37 H 5.539047 6.326081 7.147842 7.559094 7.142761 38 H 7.240770 7.868313 8.398535 8.772588 8.478677 39 H 9.265841 9.718670 10.004092 10.373766 10.232451 40 H 8.309725 8.546269 8.204875 8.237499 8.268709 41 H 5.939111 6.334938 6.119355 6.073881 5.937225 42 H 4.303683 5.240180 5.250423 4.226593 2.929198 43 H 4.676742 5.873089 6.280573 5.507602 4.186516 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096658 4.721582 3.025697 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485283 5.516004 4.953155 3.763723 2.421258 30 C 5.124021 4.129924 3.771596 2.484610 1.400184 31 C 8.829334 7.726951 6.624584 5.707197 4.232345 32 H 6.324210 7.341399 9.051949 9.477346 10.910692 33 H 4.998288 6.448927 8.781620 8.594242 9.768833 34 H 2.970099 3.079346 4.282573 4.706851 6.058667 35 H 4.837276 5.239375 6.648687 6.261108 6.979183 36 H 1.085567 2.128806 4.482898 3.905453 4.935762 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291629 4.839805 2.726313 2.734085 2.161074 39 H 8.226946 6.869238 5.072843 4.655651 3.406704 40 H 6.948312 6.154774 5.896347 4.634406 3.406192 41 H 4.465010 3.728543 4.034515 2.672444 2.145048 42 H 2.753039 4.145749 6.481581 6.199492 7.340942 43 H 3.075685 4.099440 6.078714 6.108560 7.375707 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438472 2.456976 3.724753 32 H 11.927224 13.250783 13.642164 12.773136 11.395630 33 H 11.045995 12.168946 12.156560 11.015741 9.766492 34 H 6.992560 8.273451 8.721579 8.003353 6.670863 35 H 8.112577 8.971662 8.841863 7.823254 6.825740 36 H 6.254494 7.317530 7.301001 6.214586 4.925015 37 H 2.915607 4.249231 5.284291 5.308995 4.310464 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150181 1.084158 2.154486 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599218 9.712130 9.736579 8.651631 7.385964 43 H 8.464744 9.675932 9.927439 9.023841 7.714090 31 32 33 34 35 31 C 0.000000 32 H 15.057693 0.000000 33 H 13.447748 4.164686 0.000000 34 H 10.120249 5.568096 6.084481 0.000000 35 H 9.972358 8.027491 6.989942 4.185320 0.000000 36 H 8.619997 6.894586 4.867183 3.980561 5.076006 37 H 6.627176 9.741461 9.759451 4.971498 7.439477 38 H 4.588163 11.771706 11.254474 6.884085 8.488904 39 H 2.671706 14.061521 13.147386 9.059980 9.897126 40 H 2.672988 13.255548 11.202648 8.618626 7.984109 41 H 4.603758 10.770579 8.884723 6.262388 6.127565 42 H 11.043846 5.193271 2.569260 4.791072 6.209946 43 H 11.286481 4.795486 3.539424 4.764886 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604184 2.256728 0.000000 39 H 8.317334 4.704449 2.463047 0.000000 40 H 6.537927 6.330774 4.956913 4.297224 0.000000 41 H 4.120635 4.780241 4.292873 4.957262 2.486895 42 H 2.494096 7.490629 8.827294 10.679391 8.919864 43 H 3.224974 6.962232 8.493985 10.543533 9.465084 41 42 43 41 H 0.000000 42 H 6.569520 0.000000 43 H 7.090001 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253053 0.0636595 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4339803728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000029 -0.000024 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2083 679. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2101. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1927 1809. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001880 -0.000000399 0.000000205 2 9 -0.000000717 -0.000002827 0.000000369 3 9 -0.000001999 0.000001250 -0.000000248 4 8 0.000001357 0.000000704 0.000000056 5 1 0.000001399 0.000000760 -0.000000128 6 7 -0.000000568 0.000002189 -0.000000268 7 7 0.000000707 0.000001700 -0.000000307 8 7 -0.000000065 0.000002152 -0.000000289 9 7 0.000000216 -0.000000086 -0.000000029 10 7 -0.000000376 -0.000001631 0.000000186 11 6 0.000000333 0.000001617 -0.000000322 12 6 -0.000000750 0.000002525 -0.000000321 13 6 0.000000021 0.000002113 -0.000000311 14 6 0.000000374 0.000001089 -0.000000140 15 6 -0.000000694 0.000000065 -0.000000044 16 6 -0.000000258 -0.000000976 0.000000095 17 6 -0.000000937 -0.000001630 0.000000217 18 6 -0.000002118 -0.000001860 0.000000207 19 6 -0.000002418 -0.000000372 -0.000000147 20 6 -0.000001755 0.000000244 -0.000000163 21 6 -0.000000098 0.000000573 -0.000000060 22 6 0.000000584 0.000000118 -0.000000065 23 6 0.000001922 -0.000000792 0.000000251 24 6 0.000000864 -0.000000690 0.000000220 25 6 0.000000685 -0.000000801 0.000000204 26 6 0.000001497 -0.000001211 0.000000186 27 6 0.000001194 -0.000001462 0.000000286 28 6 0.000000141 -0.000001304 0.000000115 29 6 -0.000000657 -0.000000775 0.000000070 30 6 -0.000000402 -0.000000697 0.000000018 31 6 -0.000000235 -0.000001418 0.000000385 32 1 0.000000848 0.000001453 -0.000000227 33 1 -0.000001557 0.000002888 -0.000000514 34 1 0.000000611 -0.000001201 0.000000217 35 1 -0.000002589 -0.000002195 0.000000225 36 1 -0.000000633 0.000001259 -0.000000227 37 1 0.000002558 -0.000001358 0.000000363 38 1 0.000002284 -0.000001481 0.000000347 39 1 0.000001767 -0.000001845 0.000000398 40 1 -0.000001471 -0.000000568 0.000000017 41 1 -0.000000954 -0.000000202 -0.000000047 42 1 -0.000000709 0.000002459 -0.000000405 43 1 0.000000719 0.000002623 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002888 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000044 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 37 DE= 2.18D-11 DEPred=-1.09D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00058 0.00234 0.00329 0.01070 0.01125 Eigenvalues --- 0.01310 0.01540 0.01639 0.01734 0.01804 Eigenvalues --- 0.01855 0.01899 0.01983 0.02055 0.02090 Eigenvalues --- 0.02131 0.02146 0.02159 0.02188 0.02204 Eigenvalues --- 0.02214 0.02250 0.02262 0.02401 0.02441 Eigenvalues --- 0.02499 0.02535 0.02603 0.02652 0.02850 Eigenvalues --- 0.03295 0.03331 0.04741 0.05296 0.05813 Eigenvalues --- 0.05933 0.06426 0.06594 0.07406 0.07547 Eigenvalues --- 0.08180 0.09154 0.09447 0.10338 0.12070 Eigenvalues --- 0.13019 0.13878 0.15793 0.15905 0.15978 Eigenvalues --- 0.15992 0.16004 0.16008 0.16076 0.16107 Eigenvalues --- 0.16630 0.17038 0.18008 0.20631 0.21492 Eigenvalues --- 0.21989 0.22136 0.22796 0.22971 0.23424 Eigenvalues --- 0.23811 0.24173 0.24293 0.24581 0.24883 Eigenvalues --- 0.25126 0.25211 0.25963 0.27364 0.28882 Eigenvalues --- 0.29320 0.29839 0.30897 0.31267 0.32189 Eigenvalues --- 0.33319 0.33407 0.34297 0.34500 0.34945 Eigenvalues --- 0.35079 0.35168 0.35266 0.35395 0.35416 Eigenvalues --- 0.35455 0.35562 0.35682 0.35894 0.35907 Eigenvalues --- 0.36191 0.36908 0.37398 0.40888 0.42055 Eigenvalues --- 0.42491 0.43711 0.45798 0.45954 0.46342 Eigenvalues --- 0.46965 0.47851 0.48149 0.49127 0.49644 Eigenvalues --- 0.50912 0.51644 0.52551 0.52962 0.53855 Eigenvalues --- 0.54832 0.56257 0.56984 0.59282 0.60745 Eigenvalues --- 0.65486 0.65707 1.30006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.79149945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43471 0.56529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 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0.00000 0.00753 D92 -3.12367 0.00000 0.00000 -0.00000 0.00000 -3.12367 D93 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 -0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12748 0.00000 -0.00000 0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.455737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578301 5.333686 7.261291 2 9 0 -1.127516 7.968457 3.817387 3 9 0 3.875577 9.622283 3.827615 4 8 0 3.099146 5.642125 4.899180 5 1 0 3.278958 5.389134 3.971801 6 7 0 5.299222 7.394276 0.962009 7 7 0 4.424386 5.993419 2.492951 8 7 0 4.969134 7.070862 3.098490 9 7 0 2.035428 7.549770 8.474666 10 7 0 -0.329081 9.373842 15.482060 11 6 0 4.644364 6.235751 1.212888 12 6 0 5.481511 7.894425 2.169884 13 6 0 4.924529 7.192404 4.546634 14 6 0 3.516935 6.947941 5.055012 15 6 0 2.405360 8.022708 4.909230 16 6 0 1.045690 7.535076 4.562268 17 6 0 0.101544 8.395026 4.137196 18 6 0 0.338428 9.827057 4.264417 19 6 0 1.627520 10.192314 4.201372 20 6 0 2.655284 9.363444 4.345389 21 6 0 3.040030 7.600907 6.286244 22 6 0 2.257422 6.937840 7.349616 23 6 0 0.953161 5.546250 8.843930 24 6 0 1.296768 6.773819 9.340233 25 6 0 0.946967 7.315624 10.666765 26 6 0 0.339303 6.516333 11.643389 27 6 0 0.007433 7.041405 12.882023 28 6 0 0.286496 8.384011 13.162372 29 6 0 0.898662 9.190803 12.197732 30 6 0 1.225236 8.656070 10.960510 31 6 0 -0.054493 8.932863 14.447553 32 1 0 4.320367 5.552462 0.441568 33 1 0 5.958817 8.830796 2.419602 34 1 0 0.815532 6.482159 4.667140 35 1 0 -0.478149 10.461993 4.602239 36 1 0 3.661850 8.394641 6.688463 37 1 0 0.371196 4.766011 9.311837 38 1 0 0.130333 5.471087 11.442026 39 1 0 -0.461867 6.420073 13.636412 40 1 0 1.113096 10.229602 12.422690 41 1 0 1.699513 9.270400 10.204427 42 1 0 5.293341 8.179794 4.814270 43 1 0 5.569267 6.427052 4.988217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111159 0.000000 3 F 5.954802 5.269363 0.000000 4 O 2.826247 4.944367 4.194372 0.000000 5 H 3.703519 5.108206 4.277417 0.977941 0.000000 6 N 7.600804 7.055907 3.899036 4.838561 4.142572 7 N 5.592183 6.039746 3.905275 2.769405 1.965747 8 N 5.643088 6.204162 2.870059 2.963213 2.539207 9 N 2.567542 5.645332 5.410780 4.189834 5.146894 10 N 9.356389 11.776128 12.392213 11.733533 12.703618 11 C 6.840879 6.565081 4.347002 4.040895 3.192599 12 C 6.907594 6.811680 2.883156 4.265862 3.791388 13 C 4.692700 6.145023 2.742554 2.420677 2.508010 14 C 3.351386 4.913664 2.964327 1.379851 1.913076 15 C 3.667023 3.698146 2.426946 2.479641 2.928765 16 C 3.523424 2.337839 3.592271 2.813087 3.152968 17 C 4.616555 1.339712 3.980619 4.140616 4.377066 18 C 5.541563 2.408988 3.569895 5.053528 5.331745 19 C 5.742107 3.561350 2.349125 4.832892 5.084338 20 C 5.089334 4.066245 1.350631 3.788392 4.040257 21 C 2.868389 4.857858 3.290739 2.400890 3.210245 22 C 1.744223 4.999662 4.714781 2.896898 3.853786 23 C 1.714856 5.955035 7.093517 4.491715 5.401080 24 C 2.544650 6.148670 6.719595 4.924657 5.887826 25 C 3.990478 7.186351 7.789185 6.379460 7.346570 26 C 4.704950 8.093610 9.123512 7.339300 8.292491 27 C 6.080836 9.182329 10.178692 8.674241 9.634570 28 C 6.767274 9.460489 10.077326 9.149278 10.118830 29 C 6.301406 8.708026 8.894215 8.408574 9.369336 30 C 4.984689 7.551984 7.670467 7.023898 7.983277 31 C 8.201369 10.727623 11.344771 10.580446 11.550381 32 H 7.353598 6.849278 5.312871 4.622740 3.684257 33 H 7.406797 7.274170 2.636066 4.949106 4.629903 34 H 2.937759 2.589710 4.464197 2.444257 2.783284 35 H 6.131808 2.693583 4.501120 6.009687 6.344068 36 H 3.746833 5.600245 3.120454 3.330843 4.069390 37 H 2.446241 6.533818 8.120391 5.261257 6.112230 38 H 4.426515 8.121217 9.446615 7.186929 8.107085 39 H 6.781201 9.962621 11.192858 9.467061 10.414476 40 H 7.129268 9.175204 9.048506 9.032860 9.976905 41 H 4.916753 7.105028 6.747058 6.577917 7.510293 42 H 5.281076 6.501218 2.250404 3.355811 3.543342 43 H 4.721241 6.970916 3.798037 2.593364 2.712174 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626482 6.143228 0.000000 10 N 15.698036 14.238668 13.664831 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827299 15.433471 12 C 1.319978 2.199025 1.342794 7.193369 14.600194 13 C 3.609803 2.430086 1.453920 4.889177 12.326501 14 C 4.486472 2.880752 2.439665 3.775063 11.375420 15 C 4.934563 3.746049 3.279897 3.615640 11.003974 16 C 5.574426 4.251396 4.213259 4.035673 11.158535 17 C 6.172453 5.211355 5.150316 4.823693 11.395150 18 C 6.436909 5.876217 5.513568 5.078587 11.246621 19 C 5.639493 5.326526 4.703849 5.040880 11.478332 20 C 4.723907 4.233003 3.487778 4.552424 11.529613 21 C 5.787411 4.346209 3.763532 2.408533 9.952750 22 C 7.089598 5.401376 5.044121 1.299799 8.874725 23 C 9.188478 7.251504 7.173742 2.306892 7.769129 24 C 9.305871 7.568110 7.248025 1.377289 6.864805 25 C 10.636286 8.980640 8.574177 2.458631 5.389956 26 C 11.809464 10.034533 9.734379 3.739737 4.831924 27 C 13.046619 11.337573 10.969816 4.878114 3.509088 28 C 13.227087 11.690748 11.177351 5.072406 2.596084 29 C 12.199750 10.809106 10.191129 4.224506 3.511077 30 C 10.870120 9.435244 8.851046 2.838967 4.834822 31 C 14.590730 13.100122 12.550104 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587249 16.199898 33 H 2.150171 3.226541 2.130195 7.327879 14.507252 34 H 5.887565 4.241438 4.478799 4.138260 11.253198 35 H 7.485998 6.960754 6.590441 5.458462 10.935118 36 H 6.039369 4.893837 4.043425 2.559215 9.706375 37 H 10.045538 8.026960 8.065919 3.349602 7.732667 38 H 11.842585 9.939702 9.776905 4.093352 5.635994 39 H 13.956350 12.175148 11.872956 5.844340 3.485513 40 H 12.526369 11.292015 10.572955 4.859948 3.488831 41 H 10.094554 8.810811 8.125437 2.462819 5.655025 42 H 3.931537 3.305123 2.068512 4.940590 12.117719 43 H 4.149554 2.779414 2.084639 5.089581 12.393337 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066967 3.616538 1.516420 0.000000 15 C 4.676462 4.121065 2.677142 1.553054 0.000000 16 C 5.084982 5.052637 3.893978 2.587388 1.485555 17 C 5.818183 5.750214 4.987497 3.821170 2.458094 18 C 6.383603 5.879918 5.296543 4.360878 2.818451 19 C 5.804030 4.925493 4.470898 3.850265 2.411076 20 C 4.852985 3.857253 3.146965 2.660951 1.475788 21 C 5.493312 4.794935 2.597009 1.473003 1.573814 22 C 6.621922 6.175713 3.877496 2.617573 2.674754 23 C 8.504892 8.400165 6.078515 4.784724 4.870687 24 C 8.806227 8.377454 6.026148 4.829346 4.735239 25 C 10.208459 9.648527 7.300149 6.183179 5.981311 26 C 11.287498 10.866864 8.476160 7.327369 7.203239 27 C 12.582484 12.059979 9.678809 8.578313 8.383223 28 C 12.899464 12.168100 9.857090 8.844621 8.528450 29 C 11.976202 11.101389 8.873585 7.931220 7.533714 30 C 10.609642 9.796483 7.547510 6.560831 6.197728 31 C 14.300700 13.508029 11.218202 10.242795 9.892364 32 H 1.080182 3.133708 4.461612 4.886381 5.452465 33 H 3.149318 1.080264 2.877211 4.056268 4.413424 34 H 5.162608 5.477421 4.171669 2.768570 2.226983 35 H 7.455800 6.930101 6.315238 5.339874 3.789324 36 H 5.967248 4.896829 2.761732 2.186802 2.209699 37 H 9.274323 9.322542 7.023345 5.725125 5.841819 38 H 11.206982 10.976351 8.572846 7.378626 7.373191 39 H 13.433224 12.999181 10.594047 9.473645 9.324866 40 H 12.412911 11.386665 9.261958 8.416082 7.936775 41 H 9.936247 8.986138 6.835892 5.934081 5.485805 42 H 4.143721 2.666387 1.087470 2.175094 2.893808 43 H 3.891677 3.178661 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358594 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328180 0.000000 21 C 2.637010 3.726088 4.042546 3.613484 2.649809 22 C 3.097466 4.134107 4.642043 4.571632 3.881653 23 C 4.721930 5.567237 6.298821 6.602577 6.140445 24 C 4.844739 5.579289 6.000382 6.180890 5.787935 25 C 6.109238 6.671965 6.904177 7.109135 6.860882 26 C 7.188817 7.741378 8.087652 8.399759 8.168880 27 C 8.398810 8.849471 9.062701 9.375853 9.234560 28 C 8.675186 9.027077 9.014359 9.239471 9.182027 29 C 7.814305 8.138851 7.978481 8.091726 8.048281 30 C 6.498182 6.920148 6.855312 6.943186 6.804796 31 C 10.044057 10.325554 10.229869 10.459427 10.468142 32 H 5.624450 6.287790 6.981560 6.551013 5.704025 33 H 5.514411 6.119450 5.998721 4.877352 3.860790 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380039 4.355794 3.681813 2.727957 37 H 5.539049 6.326086 7.147846 7.559098 7.142762 38 H 7.240787 7.868341 8.398562 8.772607 8.478684 39 H 9.265854 9.718691 10.004114 10.373780 10.232456 40 H 8.309708 8.546246 8.204850 8.237481 8.268698 41 H 5.939090 6.334909 6.119324 6.073860 5.937211 42 H 4.303685 5.240182 5.250426 4.226596 2.929201 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096656 4.721581 3.025698 2.507502 1.400684 27 C 7.281070 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210208 4.268737 2.793873 29 C 6.485285 5.516004 4.953153 3.763722 2.421258 30 C 5.124023 4.129925 3.771594 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324210 7.341399 9.051951 9.477346 10.910692 33 H 4.998287 6.448926 8.781619 8.594241 9.768832 34 H 2.970099 3.079346 4.282575 4.706851 6.058666 35 H 4.837279 5.239378 6.648693 6.261113 6.979188 36 H 1.085567 2.128806 4.482898 3.905453 4.935763 37 H 4.930873 3.482096 1.079996 2.211058 2.944124 38 H 6.291625 4.839802 2.726315 2.734084 2.161074 39 H 8.226944 6.869237 5.072844 4.655651 3.406704 40 H 6.948315 6.154775 5.896345 4.634406 3.406191 41 H 4.465013 3.728544 4.034512 2.672443 2.145048 42 H 2.753040 4.145749 6.481580 6.199492 7.340943 43 H 3.075687 4.099442 6.078714 6.108562 7.375711 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250784 13.642164 12.773135 11.395629 33 H 11.045991 12.168942 12.156559 11.015743 9.766495 34 H 6.992568 8.273457 8.721576 8.003342 6.670851 35 H 8.112598 8.971680 8.841864 7.823238 6.825723 36 H 6.254491 7.317527 7.301002 6.214591 4.925020 37 H 2.915609 4.249231 5.284289 5.308992 4.310460 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599212 9.712126 9.736581 8.651639 7.385973 43 H 8.464738 9.675928 9.927444 9.023856 7.714105 31 32 33 34 35 31 C 0.000000 32 H 15.057693 0.000000 33 H 13.447748 4.164686 0.000000 34 H 10.120246 5.568093 6.084481 0.000000 35 H 9.972358 8.027479 6.989938 4.185319 0.000000 36 H 8.619999 6.894586 4.867181 3.980560 5.076008 37 H 6.627175 9.741464 9.759451 4.971500 7.439483 38 H 4.588164 11.771707 11.254466 6.884101 8.488939 39 H 2.671707 14.061522 13.147379 9.059991 9.897154 40 H 2.672988 13.255546 11.202653 8.618610 7.984079 41 H 4.603759 10.770577 8.884729 6.262368 6.127529 42 H 11.043849 5.193271 2.569259 4.791073 6.209950 43 H 11.286487 4.795485 3.539424 4.764884 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604177 2.256735 0.000000 39 H 8.317329 4.704451 2.463048 0.000000 40 H 6.537935 6.330770 4.956913 4.297224 0.000000 41 H 4.120646 4.780236 4.292873 4.957262 2.486895 42 H 2.494097 7.490629 8.827281 10.679383 8.919878 43 H 3.224977 6.962232 8.493969 10.543524 9.465106 41 42 43 41 H 0.000000 42 H 6.569536 0.000000 43 H 7.090025 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253055 0.0636595 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4340701529 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000015 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2340 1535. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2842 107. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001848 -0.000000513 0.000000135 2 9 -0.000000694 -0.000002801 0.000000380 3 9 -0.000001982 0.000001260 -0.000000306 4 8 0.000001335 0.000000690 0.000000002 5 1 0.000001418 0.000000760 -0.000000074 6 7 -0.000000574 0.000002228 -0.000000467 7 7 0.000000739 0.000001652 -0.000000230 8 7 -0.000000152 0.000002003 -0.000000305 9 7 0.000000182 -0.000000070 -0.000000038 10 7 -0.000000387 -0.000001662 0.000000159 11 6 0.000000406 0.000001778 -0.000000181 12 6 -0.000000759 0.000002502 -0.000000407 13 6 0.000000010 0.000002129 -0.000000267 14 6 0.000000340 0.000001031 -0.000000120 15 6 -0.000000629 0.000000012 -0.000000022 16 6 -0.000000243 -0.000001003 0.000000120 17 6 -0.000000959 -0.000001654 0.000000221 18 6 -0.000002205 -0.000001688 0.000000161 19 6 -0.000002608 -0.000000390 -0.000000083 20 6 -0.000001597 0.000000182 -0.000000093 21 6 -0.000000044 0.000000665 -0.000000163 22 6 0.000000558 0.000000200 0.000000144 23 6 0.000001853 -0.000000955 0.000000264 24 6 0.000001056 -0.000000493 0.000000038 25 6 0.000000668 -0.000000816 0.000000181 26 6 0.000001409 -0.000001303 0.000000271 27 6 0.000001131 -0.000001566 0.000000247 28 6 0.000000152 -0.000001236 0.000000103 29 6 -0.000000590 -0.000000764 0.000000030 30 6 -0.000000329 -0.000000540 0.000000064 31 6 -0.000000209 -0.000001373 0.000000440 32 1 0.000000862 0.000001478 -0.000000168 33 1 -0.000001536 0.000002899 -0.000000518 34 1 0.000000620 -0.000001174 0.000000214 35 1 -0.000002536 -0.000002255 0.000000187 36 1 -0.000000685 0.000001185 -0.000000234 37 1 0.000002567 -0.000001363 0.000000346 38 1 0.000002235 -0.000001437 0.000000333 39 1 0.000001721 -0.000001834 0.000000387 40 1 -0.000001433 -0.000000606 0.000000031 41 1 -0.000000937 -0.000000255 0.000000010 42 1 -0.000000725 0.000002431 -0.000000421 43 1 0.000000705 0.000002667 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002899 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000043 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 38 DE= -5.32D-11 DEPred=-1.46D-11 R= 3.65D+00 Trust test= 3.65D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00155 0.00207 0.00286 0.01068 0.01128 Eigenvalues --- 0.01250 0.01545 0.01640 0.01724 0.01803 Eigenvalues --- 0.01858 0.01896 0.01987 0.02059 0.02090 Eigenvalues --- 0.02131 0.02147 0.02159 0.02188 0.02204 Eigenvalues --- 0.02214 0.02249 0.02259 0.02387 0.02445 Eigenvalues --- 0.02498 0.02533 0.02606 0.02654 0.02832 Eigenvalues --- 0.03302 0.03368 0.04830 0.05312 0.05806 Eigenvalues --- 0.05911 0.06397 0.06500 0.07407 0.07488 Eigenvalues --- 0.08135 0.09050 0.09474 0.09673 0.11836 Eigenvalues --- 0.13044 0.13889 0.15777 0.15905 0.15979 Eigenvalues --- 0.15991 0.16004 0.16007 0.16065 0.16102 Eigenvalues --- 0.16629 0.17006 0.18055 0.20656 0.21464 Eigenvalues --- 0.21992 0.22167 0.22783 0.22961 0.23434 Eigenvalues --- 0.23810 0.24187 0.24226 0.24556 0.24881 Eigenvalues --- 0.25126 0.25205 0.25964 0.27306 0.28872 Eigenvalues --- 0.29309 0.29861 0.30795 0.31223 0.32770 Eigenvalues --- 0.33341 0.33477 0.34311 0.34463 0.34960 Eigenvalues --- 0.35081 0.35170 0.35262 0.35396 0.35415 Eigenvalues --- 0.35456 0.35542 0.35685 0.35886 0.35905 Eigenvalues --- 0.36173 0.36798 0.37360 0.40770 0.41961 Eigenvalues --- 0.42478 0.43386 0.45716 0.45800 0.46265 Eigenvalues --- 0.46849 0.47722 0.48113 0.48979 0.49545 Eigenvalues --- 0.50996 0.51402 0.52485 0.52953 0.53843 Eigenvalues --- 0.54887 0.56198 0.57020 0.59329 0.60924 Eigenvalues --- 0.65378 0.65890 1.29989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.38773346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55165297D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58507 R35 2.04090 0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27738 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 -0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10516 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18236 A45 2.03573 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 -0.00000 -0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A49 1.99360 0.00000 0.00000 -0.00000 -0.00000 1.99360 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 -0.00000 0.00000 0.00000 0.00000 1.93317 A53 2.10219 0.00000 0.00000 -0.00000 -0.00000 2.10218 A54 2.24781 0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 -0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 -0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 D1 0.01120 0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12431 -0.00000 0.00000 0.00001 0.00001 3.12432 D5 -0.87221 -0.00000 0.00000 -0.00001 -0.00001 -0.87221 D6 1.68098 0.00000 0.00000 -0.00001 -0.00001 1.68098 D7 2.90136 -0.00000 0.00000 -0.00001 -0.00001 2.90136 D8 -0.00777 -0.00000 0.00000 0.00000 0.00000 -0.00777 D9 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D10 0.00722 0.00000 0.00000 -0.00000 -0.00000 0.00722 D11 -3.12391 0.00000 0.00000 0.00000 0.00000 -3.12391 D12 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D13 3.13386 0.00000 0.00000 0.00000 0.00000 3.13386 D14 0.00502 0.00000 0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 -0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 -0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D18 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D19 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D20 -0.86290 0.00000 0.00000 0.00001 0.00001 -0.86289 D21 -3.01220 -0.00000 0.00000 0.00001 0.00001 -3.01219 D22 1.19221 0.00000 0.00000 0.00001 0.00001 1.19222 D23 2.26930 0.00000 0.00000 0.00002 0.00002 2.26932 D24 0.12001 0.00000 0.00000 0.00002 0.00002 0.12002 D25 -1.95877 0.00000 0.00000 0.00002 0.00002 -1.95875 D26 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D27 -3.13675 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D28 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00362 D29 -3.13754 0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.18934 -0.00000 0.00000 0.00000 0.00000 1.18934 D31 -1.32372 0.00000 0.00000 -0.00000 -0.00000 -1.32372 D32 -2.62643 -0.00000 0.00000 0.00000 0.00000 -2.62643 D33 -2.98732 -0.00000 0.00000 -0.00000 -0.00000 -2.98733 D34 0.78280 0.00000 0.00000 -0.00000 -0.00000 0.78280 D35 -0.51991 -0.00000 0.00000 -0.00000 -0.00000 -0.51991 D36 -0.88287 -0.00000 0.00000 -0.00000 -0.00000 -0.88287 D37 2.88726 0.00000 0.00000 -0.00000 -0.00000 2.88725 D38 1.58454 -0.00000 0.00000 -0.00000 -0.00000 1.58454 D39 -0.04596 0.00000 0.00000 0.00000 0.00000 -0.04596 D40 -2.56341 0.00000 0.00000 0.00000 0.00000 -2.56341 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38610 -0.00000 0.00000 -0.00000 -0.00000 -2.38611 D46 0.20133 -0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 -0.00000 0.00000 -0.00001 -0.00001 -2.89083 D48 0.26532 -0.00000 0.00000 -0.00001 -0.00001 0.26531 D49 -0.30398 -0.00000 0.00000 -0.00000 -0.00000 -0.30399 D50 2.85215 -0.00000 0.00000 -0.00000 -0.00000 2.85215 D51 2.26905 -0.00000 0.00000 -0.00001 -0.00001 2.26904 D52 -0.85800 -0.00000 0.00000 -0.00001 -0.00001 -0.85801 D53 0.10421 0.00000 0.00000 0.00001 0.00001 0.10422 D54 3.08565 0.00000 0.00000 0.00001 0.00001 3.08566 D55 -2.44255 -0.00000 0.00000 0.00001 0.00001 -2.44255 D56 0.53889 -0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 -0.00000 0.00000 0.00001 0.00001 1.27787 D58 -2.02389 -0.00000 0.00000 0.00001 0.00001 -2.02388 D59 -0.19088 -0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20459 D65 -0.01794 -0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71970 -0.00000 0.00000 -0.00001 -0.00001 2.71970 D74 -0.25449 0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14573 -0.00000 0.00000 0.00001 0.00001 -0.14572 D76 2.98316 0.00000 0.00000 0.00001 0.00001 2.98317 D77 1.17052 -0.00000 0.00000 0.00001 0.00001 1.17053 D78 -1.98378 0.00000 0.00000 0.00001 0.00001 -1.98377 D79 -2.75771 -0.00000 0.00000 0.00001 0.00001 -2.75770 D80 0.37118 -0.00000 0.00000 0.00001 0.00001 0.37119 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 -0.00000 0.00000 -0.00001 -0.00001 -3.12439 D84 0.00885 -0.00000 0.00000 -0.00001 -0.00001 0.00884 D85 -3.00624 -0.00000 0.00000 -0.00007 -0.00007 -3.00631 D86 0.13603 -0.00000 0.00000 -0.00007 -0.00007 0.13596 D87 0.14407 -0.00000 0.00000 -0.00007 -0.00007 0.14400 D88 -2.99685 -0.00000 0.00000 -0.00007 -0.00007 -2.99692 D89 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 -0.00001 -0.00001 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00001 -0.00001 -3.12368 D93 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13672 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00001 0.00001 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.153637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578335 5.333672 7.261301 2 9 0 -1.127527 7.968425 3.817421 3 9 0 3.875553 9.622284 3.827597 4 8 0 3.099165 5.642122 4.899181 5 1 0 3.278970 5.389135 3.971800 6 7 0 5.299221 7.394287 0.962001 7 7 0 4.424380 5.993435 2.492943 8 7 0 4.969133 7.070875 3.098482 9 7 0 2.035434 7.549768 8.474665 10 7 0 -0.329099 9.373861 15.482044 11 6 0 4.644358 6.235766 1.212881 12 6 0 5.481513 7.894436 2.169876 13 6 0 4.924532 7.192418 4.546626 14 6 0 3.516943 6.947942 5.055010 15 6 0 2.405360 8.022700 4.909233 16 6 0 1.045690 7.535058 4.562280 17 6 0 0.101533 8.395002 4.137221 18 6 0 0.338408 9.827035 4.264443 19 6 0 1.627497 10.192299 4.201385 20 6 0 2.655269 9.363438 4.345389 21 6 0 3.040038 7.600905 6.286244 22 6 0 2.257437 6.937834 7.349619 23 6 0 0.953189 5.546238 8.843938 24 6 0 1.296780 6.773814 9.340234 25 6 0 0.946971 7.315625 10.666762 26 6 0 0.339240 6.516355 11.643363 27 6 0 0.007365 7.041432 12.881994 28 6 0 0.286489 8.384021 13.162363 29 6 0 0.898720 9.190791 12.197747 30 6 0 1.225298 8.656054 10.960528 31 6 0 -0.054507 8.932878 14.447541 32 1 0 4.320357 5.552479 0.441561 33 1 0 5.958824 8.830805 2.419594 34 1 0 0.815541 6.482139 4.667151 35 1 0 -0.478169 10.461964 4.602277 36 1 0 3.661855 8.394644 6.688460 37 1 0 0.371237 4.765993 9.311849 38 1 0 0.130215 5.471123 11.441984 39 1 0 -0.461989 6.420117 13.636363 40 1 0 1.113201 10.229577 12.422720 41 1 0 1.699625 9.270368 10.204462 42 1 0 5.293335 8.179812 4.814259 43 1 0 5.569280 6.427073 4.988208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111156 0.000000 3 F 5.954807 5.269360 0.000000 4 O 2.826248 4.944372 4.194373 0.000000 5 H 3.703519 5.108208 4.277413 0.977941 0.000000 6 N 7.600810 7.055930 3.899031 4.838566 4.142576 7 N 5.592182 6.039743 3.905260 2.769403 1.965746 8 N 5.643089 6.204170 2.870055 2.963214 2.539209 9 N 2.567542 5.645309 5.410785 4.189836 5.146894 10 N 9.356391 11.776085 12.392213 11.733536 12.703619 11 C 6.840882 6.565089 4.346989 4.040897 3.192601 12 C 6.907599 6.811703 2.883160 4.265866 3.791393 13 C 4.692700 6.145026 2.742556 2.420677 2.508013 14 C 3.351387 4.913666 2.964329 1.379851 1.913075 15 C 3.667024 3.698146 2.426947 2.479641 2.928761 16 C 3.523425 2.337839 3.592269 2.813089 3.152966 17 C 4.616553 1.339712 3.980617 4.140619 4.377066 18 C 5.541560 2.408988 3.569895 5.053530 5.331745 19 C 5.742104 3.561349 2.349125 4.832892 5.084335 20 C 5.089336 4.066245 1.350630 3.788393 4.040254 21 C 2.868389 4.857855 3.290745 2.400890 3.210245 22 C 1.744223 4.999652 4.714786 2.896899 3.853786 23 C 1.714856 5.955018 7.093521 4.491717 5.401081 24 C 2.544650 6.148644 6.719599 4.924660 5.887827 25 C 3.990479 7.186318 7.789188 6.379463 7.346571 26 C 4.704950 8.093533 9.123513 7.339309 8.292498 27 C 6.080837 9.182253 10.178692 8.674249 9.634576 28 C 6.767276 9.460449 10.077327 9.149281 10.118831 29 C 6.301408 8.708026 8.894219 8.408572 9.369333 30 C 4.984690 7.551993 7.670473 7.023894 7.983274 31 C 8.201371 10.727580 11.344772 10.580449 11.550382 32 H 7.353599 6.849282 5.312854 4.622740 3.684258 33 H 7.406804 7.274200 2.636083 4.949111 4.629908 34 H 2.937762 2.589710 4.464195 2.444259 2.783282 35 H 6.131802 2.693585 4.501120 6.009688 6.344067 36 H 3.746832 5.600241 3.120465 3.330844 4.069389 37 H 2.446240 6.533805 8.120395 5.261257 6.112229 38 H 4.426517 8.121107 9.446617 7.186944 8.107097 39 H 6.781202 9.962521 11.192856 9.467072 10.414485 40 H 7.129269 9.175230 9.048510 9.032854 9.976898 41 H 4.916755 7.105078 6.747067 6.577909 7.510285 42 H 5.281075 6.501218 2.250407 3.355811 3.543344 43 H 4.721241 6.970920 3.798039 2.593365 2.712180 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192472 6.626479 6.143230 0.000000 10 N 15.698037 14.238665 13.664832 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433469 12 C 1.319978 2.199025 1.342794 7.193374 14.600197 13 C 3.609803 2.430087 1.453920 4.889180 12.326505 14 C 4.486475 2.880748 2.439666 3.775064 11.375420 15 C 4.934569 3.746040 3.279896 3.615635 11.003965 16 C 5.574438 4.251389 4.213262 4.035662 11.158517 17 C 6.172472 5.211351 5.150322 4.823673 11.395115 18 C 6.436929 5.876212 5.513573 5.078564 11.246578 19 C 5.639507 5.326517 4.703851 5.040864 11.478301 20 C 4.723912 4.232992 3.487776 4.552419 11.529600 21 C 5.787414 4.346205 3.763531 2.408533 9.952748 22 C 7.089603 5.401373 5.044122 1.299799 8.874725 23 C 9.188483 7.251503 7.173744 2.306892 7.769132 24 C 9.305875 7.568109 7.248027 1.377289 6.864806 25 C 10.636290 8.980639 8.574180 2.458631 5.389957 26 C 11.809474 10.034540 9.734392 3.739741 4.831925 27 C 13.046627 11.337579 10.969828 4.878116 3.509088 28 C 13.227089 11.690747 11.177353 5.072406 2.596084 29 C 12.199747 10.809097 10.191120 4.224502 3.511077 30 C 10.870117 9.435235 8.851037 2.838962 4.834823 31 C 14.590731 13.100120 12.550105 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199894 33 H 2.150171 3.226541 2.130195 7.327887 14.507257 34 H 5.887575 4.241430 4.478801 4.138252 11.253185 35 H 7.486019 6.960749 6.590446 5.458432 10.935060 36 H 6.039372 4.893834 4.043425 2.559217 9.706375 37 H 10.045542 8.026958 8.065920 3.349602 7.732673 38 H 11.842602 9.939717 9.776930 4.093361 5.635993 39 H 13.956361 12.175158 11.872974 5.844344 3.485513 40 H 12.526361 11.292001 10.572939 4.859942 3.488831 41 H 10.094546 8.810794 8.125417 2.462809 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117722 43 H 4.149552 2.779421 2.084640 5.089586 12.393346 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479589 2.540078 0.000000 14 C 4.066966 3.616543 1.516420 0.000000 15 C 4.676459 4.121074 2.677141 1.553053 0.000000 16 C 5.084983 5.052651 3.893978 2.587389 1.485555 17 C 5.818189 5.750235 4.987498 3.821170 2.458095 18 C 6.383608 5.879939 5.296543 4.360878 2.818451 19 C 5.804030 4.925510 4.470897 3.850264 2.411075 20 C 4.852980 3.857263 3.146964 2.660951 1.475789 21 C 5.493311 4.794940 2.597009 1.473003 1.573813 22 C 6.621922 6.175718 3.877497 2.617573 2.674752 23 C 8.504894 8.400171 6.078517 4.784725 4.870685 24 C 8.806228 8.377460 6.026151 4.829347 4.735234 25 C 10.208459 9.648532 7.300154 6.183180 5.981304 26 C 11.287503 10.866878 8.476181 7.327378 7.203224 27 C 12.582488 12.059991 9.678827 8.578319 8.383209 28 C 12.899463 12.168104 9.857094 8.844622 8.528442 29 C 11.976196 11.101384 8.873574 7.931214 7.533714 30 C 10.609637 9.796479 7.547497 6.560825 6.197730 31 C 14.300698 13.508032 11.218206 10.242796 9.892355 32 H 1.080182 3.133707 4.461613 4.886379 5.452458 33 H 3.149318 1.080264 2.877210 4.056275 4.413439 34 H 5.162608 5.477433 4.171670 2.768570 2.226984 35 H 7.455805 6.930122 6.315236 5.339872 3.789323 36 H 5.967247 4.896832 2.761731 2.186803 2.209699 37 H 9.274324 9.322546 7.023346 5.725125 5.841817 38 H 11.206994 10.976375 8.572881 7.378642 7.373172 39 H 13.433231 12.999199 10.594073 9.473654 9.324847 40 H 12.412901 11.386653 9.261936 8.416072 7.936780 41 H 9.936237 8.986125 6.835862 5.934068 5.485817 42 H 4.143719 2.666385 1.087470 2.175094 2.893805 43 H 3.891681 3.178656 1.093822 2.118455 3.544383 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457057 0.000000 19 C 2.744026 2.358593 1.341322 0.000000 20 C 2.445559 2.739118 2.364174 1.328180 0.000000 21 C 2.637009 3.726084 4.042541 3.613479 2.649809 22 C 3.097461 4.134098 4.642032 4.571624 3.881652 23 C 4.721923 5.567222 6.298806 6.602566 6.140443 24 C 4.844727 5.579267 6.000357 6.180872 5.787929 25 C 6.109222 6.671936 6.904145 7.109112 6.860873 26 C 7.188780 7.741317 8.087586 8.399714 8.168861 27 C 8.398775 8.849411 9.062635 9.375807 9.234540 28 C 8.675168 9.027044 9.014320 9.239443 9.182016 29 C 7.814308 8.138850 7.978475 8.091720 8.048279 30 C 6.498190 6.920153 6.855313 6.943186 6.804798 31 C 10.044038 10.325520 10.229827 10.459397 10.468130 32 H 5.624446 6.287791 6.981560 6.551008 5.704016 33 H 5.514432 6.119479 5.998751 4.877380 3.860811 34 H 1.082869 2.109426 3.402669 3.826422 3.433658 35 H 3.300079 2.196511 1.088147 2.160385 3.330343 36 H 3.479058 4.380035 4.355788 3.681808 2.727958 37 H 5.539044 6.326075 7.147834 7.559090 7.142761 38 H 7.240735 7.868256 8.398476 8.772549 8.478659 39 H 9.265806 9.718613 10.004029 10.373723 10.232431 40 H 8.309724 8.546265 8.204866 8.237490 8.268704 41 H 5.939120 6.334949 6.119364 6.073886 5.937227 42 H 4.303684 5.240181 5.250423 4.226593 2.929198 43 H 4.676742 5.873089 6.280573 5.507601 4.186516 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096661 4.721584 3.025696 2.507502 1.400685 27 C 7.281073 5.973335 4.408637 3.778660 2.421837 28 C 7.448242 6.305877 5.210210 4.268738 2.793874 29 C 6.485279 5.516002 4.953157 3.763723 2.421259 30 C 5.124017 4.129922 3.771598 2.484610 1.400184 31 C 8.829333 7.726951 6.624586 5.707198 4.232346 32 H 6.324207 7.341398 9.051951 9.477345 10.910690 33 H 4.998295 6.448934 8.781627 8.594250 9.768840 34 H 2.970099 3.079343 4.282570 4.706843 6.058655 35 H 4.837270 5.239363 6.648672 6.261081 6.979145 36 H 1.085567 2.128806 4.482898 3.905455 4.935764 37 H 4.930873 3.482096 1.079996 2.211059 2.944127 38 H 6.291636 4.839810 2.726310 2.734086 2.161074 39 H 8.226950 6.869240 5.072842 4.655652 3.406704 40 H 6.948306 6.154771 5.896351 4.634406 3.406192 41 H 4.465002 3.728538 4.034518 2.672443 2.145048 42 H 2.753039 4.145749 6.481582 6.199495 7.340947 43 H 3.075686 4.099444 6.078719 6.108569 7.375720 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927226 13.250783 13.642160 12.773130 11.395624 33 H 11.046009 12.168958 12.156566 11.015740 9.766492 34 H 6.992536 8.273427 8.721564 8.003348 6.670862 35 H 8.112514 8.971594 8.841811 7.823226 6.825721 36 H 6.254503 7.317537 7.301002 6.214581 4.925009 37 H 2.915604 4.249231 5.284294 5.309001 4.310469 38 H 1.084783 2.134148 3.386606 3.872687 3.402174 39 H 2.150181 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599233 9.712144 9.736584 8.651626 7.385957 43 H 8.464772 9.675959 9.927453 9.023842 7.714087 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447753 4.164686 0.000000 34 H 10.120233 5.568089 6.084497 0.000000 35 H 9.972303 8.027481 6.989969 4.185320 0.000000 36 H 8.619998 6.894583 4.867188 3.980561 5.075999 37 H 6.627180 9.741464 9.759457 4.971497 7.439466 38 H 4.588163 11.771712 11.254495 6.884052 8.488829 39 H 2.671707 14.061524 13.147402 9.059950 9.897045 40 H 2.672988 13.255538 11.202641 8.618628 7.984097 41 H 4.603758 10.770570 8.884715 6.262399 6.127575 42 H 11.043851 5.193270 2.569258 4.791072 6.209944 43 H 11.286496 4.795490 3.539414 4.764886 7.280173 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604199 2.256718 0.000000 39 H 8.317344 4.704447 2.463046 0.000000 40 H 6.537917 6.330781 4.956913 4.297225 0.000000 41 H 4.120620 4.780248 4.292874 4.957262 2.486895 42 H 2.494095 7.490630 8.827318 10.679411 8.919851 43 H 3.224975 6.962234 8.494026 10.543568 9.465075 41 42 43 41 H 0.000000 42 H 6.569502 0.000000 43 H 7.089983 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345275559 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000063 -0.000047 0.000031 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2418 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2680 2478. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001887 -0.000000373 0.000000139 2 9 -0.000000665 -0.000002788 0.000000393 3 9 -0.000002046 0.000001241 -0.000000270 4 8 0.000001278 0.000000676 0.000000007 5 1 0.000001416 0.000000757 -0.000000073 6 7 -0.000000551 0.000002274 -0.000000278 7 7 0.000000771 0.000001623 -0.000000209 8 7 0.000000036 0.000002229 -0.000000260 9 7 0.000000264 -0.000000086 0.000000124 10 7 -0.000000391 -0.000001613 0.000000279 11 6 0.000000355 0.000001722 -0.000000305 12 6 -0.000000881 0.000002428 -0.000000427 13 6 0.000000048 0.000002126 -0.000000406 14 6 0.000000346 0.000000988 -0.000000118 15 6 -0.000000687 0.000000242 -0.000000133 16 6 -0.000000182 -0.000000998 0.000000160 17 6 -0.000001066 -0.000001813 0.000000214 18 6 -0.000002081 -0.000001748 0.000000103 19 6 -0.000002131 -0.000000453 -0.000000102 20 6 -0.000001934 0.000000266 -0.000000110 21 6 -0.000000136 0.000000614 -0.000000047 22 6 0.000000607 0.000000017 -0.000000122 23 6 0.000001919 -0.000000763 0.000000241 24 6 0.000000827 -0.000000652 0.000000249 25 6 0.000000676 -0.000000837 0.000000164 26 6 0.000001526 -0.000001173 0.000000166 27 6 0.000001201 -0.000001498 0.000000287 28 6 0.000000120 -0.000001298 0.000000184 29 6 -0.000000654 -0.000000759 0.000000024 30 6 -0.000000427 -0.000000726 0.000000026 31 6 -0.000000203 -0.000001464 0.000000229 32 1 0.000000847 0.000001440 -0.000000204 33 1 -0.000001564 0.000002853 -0.000000512 34 1 0.000000602 -0.000001198 0.000000209 35 1 -0.000002664 -0.000002173 0.000000231 36 1 -0.000000660 0.000001262 -0.000000207 37 1 0.000002572 -0.000001328 0.000000352 38 1 0.000002307 -0.000001462 0.000000359 39 1 0.000001789 -0.000001825 0.000000401 40 1 -0.000001485 -0.000000575 0.000000027 41 1 -0.000000973 -0.000000202 -0.000000038 42 1 -0.000000724 0.000002423 -0.000000387 43 1 0.000000710 0.000002621 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000053 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 39 DE= 2.59D-11 DEPred=-2.15D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00078 0.00257 0.00333 0.01050 0.01135 Eigenvalues --- 0.01301 0.01552 0.01640 0.01727 0.01804 Eigenvalues --- 0.01855 0.01895 0.01984 0.02060 0.02090 Eigenvalues --- 0.02132 0.02146 0.02160 0.02188 0.02204 Eigenvalues --- 0.02214 0.02249 0.02268 0.02398 0.02436 Eigenvalues --- 0.02500 0.02532 0.02604 0.02655 0.02866 Eigenvalues --- 0.03315 0.03380 0.04842 0.05352 0.05808 Eigenvalues --- 0.05945 0.06444 0.06535 0.07403 0.07545 Eigenvalues --- 0.08140 0.09113 0.09439 0.09938 0.11802 Eigenvalues --- 0.13082 0.13892 0.15776 0.15907 0.15981 Eigenvalues --- 0.15993 0.16004 0.16007 0.16071 0.16108 Eigenvalues --- 0.16602 0.17096 0.18074 0.20673 0.21448 Eigenvalues --- 0.21997 0.22136 0.22842 0.22973 0.23413 Eigenvalues --- 0.23808 0.24197 0.24237 0.24572 0.24900 Eigenvalues --- 0.25120 0.25220 0.25968 0.27353 0.28934 Eigenvalues --- 0.29374 0.29852 0.30950 0.31330 0.32868 Eigenvalues --- 0.33335 0.33511 0.34300 0.34415 0.34954 Eigenvalues --- 0.35084 0.35170 0.35264 0.35396 0.35418 Eigenvalues --- 0.35457 0.35546 0.35690 0.35890 0.35912 Eigenvalues --- 0.36218 0.36784 0.37393 0.40718 0.41912 Eigenvalues --- 0.42480 0.43248 0.45800 0.45904 0.46333 Eigenvalues --- 0.46970 0.47787 0.48158 0.49047 0.49572 Eigenvalues --- 0.51122 0.51497 0.52645 0.52963 0.53906 Eigenvalues --- 0.54808 0.56226 0.57017 0.59382 0.60824 Eigenvalues --- 0.65276 0.66091 1.29970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.48035523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41759 0.58241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 0.00000 2.45626 R14 2.60270 0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93484 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 -0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 -0.00000 -0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 -0.00000 -0.00000 -0.00000 -0.00000 2.58507 R35 2.04090 -0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 -0.00000 0.00000 -0.00000 2.64498 R42 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 -0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04754 A1 1.55200 0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 -0.00000 0.00000 1.87155 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 0.00000 -0.00000 0.00000 -0.00000 1.95016 A9 2.00083 -0.00000 -0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 0.00000 -0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 -0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 -0.00000 -0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 0.00000 -0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 -0.00000 0.00000 0.00000 1.91352 A21 1.97768 0.00000 -0.00000 -0.00000 -0.00000 1.97768 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0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13672 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.111064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578318 5.333679 7.261296 2 9 0 -1.127520 7.968443 3.817403 3 9 0 3.875568 9.622284 3.827611 4 8 0 3.099154 5.642123 4.899180 5 1 0 3.278962 5.389134 3.971799 6 7 0 5.299219 7.394283 0.962005 7 7 0 4.424380 5.993428 2.492946 8 7 0 4.969132 7.070868 3.098485 9 7 0 2.035432 7.549768 8.474666 10 7 0 -0.329093 9.373853 15.482051 11 6 0 4.644357 6.235760 1.212883 12 6 0 5.481511 7.894431 2.169880 13 6 0 4.924531 7.192408 4.546629 14 6 0 3.516939 6.947941 5.055011 15 6 0 2.405361 8.022704 4.909233 16 6 0 1.045691 7.535068 4.562275 17 6 0 0.101541 8.395016 4.137208 18 6 0 0.338421 9.827047 4.264430 19 6 0 1.627512 10.192308 4.201379 20 6 0 2.655278 9.363441 4.345391 21 6 0 3.040035 7.600905 6.286245 22 6 0 2.257430 6.937836 7.349618 23 6 0 0.953175 5.546244 8.843935 24 6 0 1.296774 6.773816 9.340234 25 6 0 0.946969 7.315624 10.666764 26 6 0 0.339277 6.516342 11.643378 27 6 0 0.007404 7.041417 12.882010 28 6 0 0.286491 8.384016 13.162367 29 6 0 0.898684 9.190799 12.197737 30 6 0 1.225262 8.656064 10.960517 31 6 0 -0.054503 8.932871 14.447546 32 1 0 4.320357 5.552474 0.441563 33 1 0 5.958821 8.830800 2.419599 34 1 0 0.815536 6.482150 4.667147 35 1 0 -0.478156 10.461980 4.602256 36 1 0 3.661854 8.394641 6.688462 37 1 0 0.371216 4.766002 9.311843 38 1 0 0.130285 5.471102 11.442009 39 1 0 -0.461919 6.420093 13.636391 40 1 0 1.113137 10.229593 12.422701 41 1 0 1.699560 9.270386 10.204441 42 1 0 5.293340 8.179799 4.814265 43 1 0 5.569272 6.427058 4.988211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111159 0.000000 3 F 5.954804 5.269363 0.000000 4 O 2.826247 4.944368 4.194373 0.000000 5 H 3.703519 5.108205 4.277415 0.977941 0.000000 6 N 7.600807 7.055915 3.899034 4.838564 4.142574 7 N 5.592182 6.039741 3.905268 2.769405 1.965747 8 N 5.643088 6.204164 2.870057 2.963213 2.539209 9 N 2.567542 5.645322 5.410780 4.189835 5.146894 10 N 9.356390 11.776106 12.392210 11.733535 12.703619 11 C 6.840881 6.565080 4.346996 4.040896 3.192601 12 C 6.907596 6.811689 2.883158 4.265864 3.791391 13 C 4.692700 6.145024 2.742554 2.420677 2.508012 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667024 3.698146 2.426946 2.479641 2.928763 16 C 3.523425 2.337839 3.592271 2.813087 3.152966 17 C 4.616556 1.339712 3.980618 4.140617 4.377064 18 C 5.541563 2.408988 3.569895 5.053528 5.331743 19 C 5.742107 3.561350 2.349125 4.832892 5.084336 20 C 5.089335 4.066245 1.350631 3.788392 4.040255 21 C 2.868389 4.857857 3.290740 2.400890 3.210245 22 C 1.744223 4.999658 4.714782 2.896898 3.853786 23 C 1.714856 5.955028 7.093517 4.491716 5.401081 24 C 2.544650 6.148658 6.719595 4.924659 5.887826 25 C 3.990478 7.186335 7.789183 6.379461 7.346571 26 C 4.704950 8.093576 9.123510 7.339304 8.292494 27 C 6.080836 9.182295 10.178690 8.674245 9.634573 28 C 6.767275 9.460469 10.077324 9.149279 10.118830 29 C 6.301407 8.708022 8.894213 8.408573 9.369334 30 C 4.984689 7.551985 7.670466 7.023896 7.983275 31 C 8.201370 10.727601 11.344768 10.580448 11.550382 32 H 7.353599 6.849275 5.312863 4.622740 3.684258 33 H 7.406800 7.274183 2.636074 4.949109 4.629906 34 H 2.937760 2.589710 4.464197 2.444258 2.783282 35 H 6.131807 2.693584 4.501120 6.009687 6.344066 36 H 3.746833 5.600243 3.120456 3.330843 4.069390 37 H 2.446241 6.533813 8.120391 5.261257 6.112229 38 H 4.426516 8.121170 9.446614 7.186936 8.107090 39 H 6.781202 9.962577 11.192855 9.467066 10.414480 40 H 7.129268 9.175210 9.048504 9.032857 9.976902 41 H 4.916754 7.105046 6.747059 6.577914 7.510289 42 H 5.281075 6.501219 2.250405 3.355811 3.543343 43 H 4.721241 6.970917 3.798038 2.593364 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626481 6.143229 0.000000 10 N 15.698036 14.238667 13.664832 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433469 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430086 1.453920 4.889179 12.326504 14 C 4.486473 2.880750 2.439665 3.775063 11.375420 15 C 4.934565 3.746044 3.279896 3.615637 11.003969 16 C 5.574430 4.251390 4.213259 4.035668 11.158525 17 C 6.172458 5.211350 5.150316 4.823684 11.395132 18 C 6.436914 5.876211 5.513568 5.078577 11.246599 19 C 5.639497 5.326520 4.703848 5.040873 11.478316 20 C 4.723908 4.232997 3.487776 4.552421 11.529605 21 C 5.787412 4.346207 3.763531 2.408533 9.952749 22 C 7.089600 5.401374 5.044121 1.299799 8.874725 23 C 9.188480 7.251503 7.173743 2.306892 7.769131 24 C 9.305873 7.568109 7.248026 1.377289 6.864805 25 C 10.636287 8.980639 8.574178 2.458631 5.389957 26 C 11.809468 10.034536 9.734385 3.739738 4.831925 27 C 13.046622 11.337576 10.969821 4.878115 3.509088 28 C 13.227088 11.690748 11.177352 5.072406 2.596085 29 C 12.199748 10.809102 10.191125 4.224504 3.511077 30 C 10.870118 9.435240 8.851043 2.838965 4.834823 31 C 14.590730 13.100121 12.550105 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587248 16.199896 33 H 2.150171 3.226541 2.130195 7.327882 14.507254 34 H 5.887569 4.241433 4.478800 4.138255 11.253189 35 H 7.486004 6.960748 6.590441 5.458450 10.935090 36 H 6.039370 4.893835 4.043424 2.559216 9.706376 37 H 10.045540 8.026959 8.065919 3.349602 7.732670 38 H 11.842592 9.939709 9.776916 4.093356 5.635994 39 H 13.956354 12.175152 11.872965 5.844342 3.485513 40 H 12.526365 11.292009 10.572948 4.859945 3.488831 41 H 10.094550 8.810803 8.125428 2.462815 5.655025 42 H 3.931536 3.305122 2.068512 4.940591 12.117722 43 H 4.149553 2.779417 2.084640 5.089585 12.393345 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676459 4.121069 2.677142 1.553053 0.000000 16 C 5.084980 5.052643 3.893978 2.587388 1.485555 17 C 5.818182 5.750222 4.987497 3.821170 2.458094 18 C 6.383601 5.879925 5.296543 4.360878 2.818451 19 C 5.804027 4.925499 4.470898 3.850265 2.411076 20 C 4.852981 3.857257 3.146965 2.660951 1.475788 21 C 5.493311 4.794937 2.597009 1.473003 1.573814 22 C 6.621922 6.175715 3.877496 2.617573 2.674753 23 C 8.504893 8.400168 6.078516 4.784724 4.870686 24 C 8.806227 8.377456 6.026150 4.829347 4.735236 25 C 10.208459 9.648529 7.300152 6.183179 5.981307 26 C 11.287500 10.866870 8.476170 7.327373 7.203231 27 C 12.582486 12.059984 9.678818 8.578316 8.383216 28 C 12.899463 12.168102 9.857093 8.844622 8.528445 29 C 11.976199 11.101387 8.873582 7.931217 7.533712 30 C 10.609639 9.796481 7.547505 6.560829 6.197727 31 C 14.300699 13.508031 11.218206 10.242796 9.892358 32 H 1.080182 3.133708 4.461612 4.886380 5.452460 33 H 3.149318 1.080264 2.877211 4.056272 4.413431 34 H 5.162607 5.477426 4.171669 2.768570 2.226983 35 H 7.455798 6.930108 6.315237 5.339873 3.789323 36 H 5.967247 4.896830 2.761732 2.186802 2.209699 37 H 9.274324 9.322544 7.023346 5.725125 5.841818 38 H 11.206987 10.976362 8.572861 7.378633 7.373182 39 H 13.433227 12.999189 10.594059 9.473649 9.324857 40 H 12.412905 11.386659 9.261950 8.416078 7.936775 41 H 9.936241 8.986132 6.835880 5.934075 5.485808 42 H 4.143720 2.666386 1.087470 2.175094 2.893807 43 H 3.891678 3.178659 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042545 3.613483 2.649809 22 C 3.097464 4.134104 4.642039 4.571630 3.881652 23 C 4.721927 5.567231 6.298815 6.602573 6.140444 24 C 4.844733 5.579279 6.000371 6.180882 5.787931 25 C 6.109230 6.671951 6.904162 7.109124 6.860877 26 C 7.188800 7.741351 8.087623 8.399740 8.168871 27 C 8.398794 8.849444 9.062671 9.375832 9.234550 28 C 8.675176 9.027060 9.014340 9.239457 9.182020 29 C 7.814304 8.138847 7.978476 8.091721 8.048278 30 C 6.498183 6.920148 6.855310 6.943184 6.804794 31 C 10.044046 10.325537 10.229849 10.459412 10.468135 32 H 5.624446 6.287786 6.981555 6.551007 5.704019 33 H 5.514420 6.119462 5.998733 4.877364 3.860799 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355793 3.681812 2.727957 37 H 5.539047 6.326082 7.147842 7.559095 7.142761 38 H 7.240764 7.868305 8.398525 8.772582 8.478672 39 H 9.265832 9.718657 10.004077 10.373755 10.232444 40 H 8.309712 8.546250 8.204853 8.237482 8.268698 41 H 5.939100 6.334923 6.119338 6.073869 5.937215 42 H 4.303685 5.240182 5.250425 4.226596 2.929201 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096658 4.721582 3.025697 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485282 5.516003 4.953155 3.763722 2.421258 30 C 5.124020 4.129924 3.771596 2.484610 1.400184 31 C 8.829334 7.726951 6.624584 5.707198 4.232346 32 H 6.324208 7.341398 9.051951 9.477346 10.910691 33 H 4.998290 6.448930 8.781622 8.594245 9.768835 34 H 2.970098 3.079344 4.282572 4.706846 6.058659 35 H 4.837276 5.239373 6.648685 6.261100 6.979169 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291630 4.839806 2.726313 2.734085 2.161074 39 H 8.226946 6.869238 5.072843 4.655651 3.406704 40 H 6.948311 6.154773 5.896348 4.634406 3.406192 41 H 4.465008 3.728541 4.034514 2.672443 2.145048 42 H 2.753040 4.145749 6.481581 6.199494 7.340945 43 H 3.075687 4.099444 6.078717 6.108567 7.375717 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927225 13.250783 13.642161 12.773132 11.395626 33 H 11.045999 12.168949 12.156562 11.015742 9.766494 34 H 6.992552 8.273442 8.721568 8.003342 6.670853 35 H 8.112562 8.971642 8.841839 7.823230 6.825720 36 H 6.254496 7.317532 7.301003 6.214587 4.925016 37 H 2.915607 4.249231 5.284291 5.308995 4.310464 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599222 9.712134 9.736583 8.651635 7.385967 43 H 8.464755 9.675944 9.927451 9.023853 7.714100 31 32 33 34 35 31 C 0.000000 32 H 15.057691 0.000000 33 H 13.447750 4.164686 0.000000 34 H 10.120237 5.568090 6.084488 0.000000 35 H 9.972332 8.027475 6.989950 4.185319 0.000000 36 H 8.619999 6.894584 4.867184 3.980560 5.076006 37 H 6.627177 9.741465 9.759454 4.971498 7.439477 38 H 4.588164 11.771710 11.254478 6.884079 8.488892 39 H 2.671707 14.061523 13.147389 9.059972 9.897107 40 H 2.672988 13.255541 11.202648 8.618614 7.984083 41 H 4.603759 10.770573 8.884723 6.262378 6.127546 42 H 11.043851 5.193271 2.569259 4.791073 6.209949 43 H 11.286495 4.795487 3.539420 4.764884 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604186 2.256728 0.000000 39 H 8.317336 4.704449 2.463047 0.000000 40 H 6.537928 6.330774 4.956913 4.297225 0.000000 41 H 4.120636 4.780241 4.292873 4.957262 2.486895 42 H 2.494096 7.490629 8.827297 10.679395 8.919868 43 H 3.224978 6.962233 8.493995 10.543545 9.465097 41 42 43 41 H 0.000000 42 H 6.569523 0.000000 43 H 7.090010 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253058 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4343643278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000034 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2841 1458. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2776 1250. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001851 -0.000000437 0.000000197 2 9 -0.000000704 -0.000002801 0.000000374 3 9 -0.000001963 0.000001250 -0.000000297 4 8 0.000001312 0.000000684 -0.000000004 5 1 0.000001418 0.000000765 -0.000000061 6 7 -0.000000561 0.000002276 -0.000000358 7 7 0.000000728 0.000001630 -0.000000188 8 7 -0.000000036 0.000002121 -0.000000350 9 7 0.000000242 0.000000005 -0.000000024 10 7 -0.000000394 -0.000001643 0.000000204 11 6 0.000000402 0.000001761 -0.000000258 12 6 -0.000000813 0.000002453 -0.000000419 13 6 0.000000002 0.000002119 -0.000000291 14 6 0.000000325 0.000001045 -0.000000113 15 6 -0.000000577 0.000000049 -0.000000052 16 6 -0.000000228 -0.000001020 0.000000147 17 6 -0.000000994 -0.000001705 0.000000210 18 6 -0.000002086 -0.000001594 0.000000129 19 6 -0.000002493 -0.000000558 -0.000000054 20 6 -0.000001789 0.000000296 -0.000000116 21 6 -0.000000079 0.000000677 -0.000000127 22 6 0.000000600 0.000000096 0.000000006 23 6 0.000001867 -0.000000943 0.000000223 24 6 0.000000950 -0.000000635 0.000000124 25 6 0.000000663 -0.000000825 0.000000191 26 6 0.000001426 -0.000001285 0.000000309 27 6 0.000001180 -0.000001459 0.000000287 28 6 0.000000115 -0.000001246 0.000000203 29 6 -0.000000670 -0.000000795 0.000000122 30 6 -0.000000362 -0.000000540 0.000000073 31 6 -0.000000151 -0.000001476 0.000000186 32 1 0.000000846 0.000001461 -0.000000180 33 1 -0.000001551 0.000002851 -0.000000521 34 1 0.000000616 -0.000001188 0.000000209 35 1 -0.000002584 -0.000002235 0.000000201 36 1 -0.000000690 0.000001191 -0.000000228 37 1 0.000002577 -0.000001331 0.000000340 38 1 0.000002265 -0.000001439 0.000000338 39 1 0.000001765 -0.000001821 0.000000361 40 1 -0.000001455 -0.000000612 0.000000010 41 1 -0.000000946 -0.000000227 -0.000000025 42 1 -0.000000729 0.000002422 -0.000000414 43 1 0.000000704 0.000002662 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002851 RMS 0.000001137 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 0.000000014 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 40 DE= -1.82D-12 DEPred=-3.11D-11 R= 5.85D-02 Trust test= 5.85D-02 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00232 0.00252 0.01057 0.01127 Eigenvalues --- 0.01297 0.01545 0.01641 0.01724 0.01803 Eigenvalues --- 0.01860 0.01894 0.01986 0.02058 0.02090 Eigenvalues --- 0.02131 0.02147 0.02159 0.02188 0.02204 Eigenvalues --- 0.02215 0.02249 0.02260 0.02397 0.02437 Eigenvalues --- 0.02501 0.02534 0.02607 0.02653 0.02863 Eigenvalues --- 0.03318 0.03378 0.04874 0.05365 0.05810 Eigenvalues --- 0.05926 0.06424 0.06542 0.07392 0.07510 Eigenvalues --- 0.08132 0.09123 0.09455 0.09911 0.11779 Eigenvalues --- 0.13064 0.13904 0.15775 0.15904 0.15981 Eigenvalues --- 0.15991 0.16003 0.16008 0.16072 0.16103 Eigenvalues --- 0.16610 0.17111 0.18087 0.20686 0.21460 Eigenvalues --- 0.21996 0.22148 0.22831 0.22990 0.23424 Eigenvalues --- 0.23810 0.24197 0.24216 0.24565 0.24887 Eigenvalues --- 0.25127 0.25218 0.25970 0.27309 0.28904 Eigenvalues --- 0.29339 0.29862 0.30911 0.31356 0.32872 Eigenvalues --- 0.33335 0.33533 0.34335 0.34394 0.34968 Eigenvalues --- 0.35087 0.35172 0.35260 0.35396 0.35417 Eigenvalues --- 0.35458 0.35541 0.35690 0.35888 0.35909 Eigenvalues --- 0.36213 0.36716 0.37396 0.40599 0.41875 Eigenvalues --- 0.42482 0.43137 0.45799 0.45857 0.46304 Eigenvalues --- 0.46930 0.47746 0.48150 0.49054 0.49566 Eigenvalues --- 0.51163 0.51483 0.52556 0.53018 0.53879 Eigenvalues --- 0.54768 0.56213 0.57029 0.59411 0.60676 Eigenvalues --- 0.65176 0.66226 1.29971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.38897429D-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= 1.44517529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58507 0.00000 0.00000 0.00000 0.00000 2.58507 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27737 0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 -0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 -0.00000 0.00000 -0.00000 -0.00000 2.01263 A23 1.99970 0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A26 2.03739 0.00000 0.00000 0.00000 0.00000 2.03739 A27 2.14523 0.00000 0.00000 -0.00000 -0.00000 2.14523 A28 1.94333 -0.00000 0.00000 0.00000 0.00000 1.94333 A29 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A30 2.10538 -0.00000 0.00000 -0.00000 -0.00000 2.10538 A31 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A35 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A36 2.07867 -0.00000 0.00000 -0.00000 -0.00000 2.07867 A37 2.00400 0.00000 0.00000 0.00000 0.00000 2.00400 A38 2.06984 -0.00000 0.00000 0.00000 0.00000 2.06984 A39 2.18573 -0.00000 0.00000 -0.00000 -0.00000 2.18573 A40 2.17565 0.00000 0.00000 -0.00000 -0.00000 2.17565 A41 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 A42 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A43 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A44 2.18236 -0.00000 0.00000 0.00000 0.00000 2.18236 A45 2.03573 0.00000 0.00000 -0.00000 -0.00000 2.03573 A46 2.13696 0.00000 0.00000 -0.00000 -0.00000 2.13696 A47 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A48 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A49 1.99360 -0.00000 0.00000 -0.00000 -0.00000 1.99360 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A52 1.93317 -0.00000 0.00000 -0.00000 -0.00000 1.93317 A53 2.10219 0.00000 0.00000 0.00000 0.00000 2.10219 A54 2.24781 0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 0.00000 0.00000 0.00000 0.00000 1.99575 A56 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 0.00000 0.00000 -0.00000 -0.00000 2.20974 A58 2.11805 0.00000 0.00000 -0.00000 -0.00000 2.11805 A59 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 -0.00000 0.00000 0.00000 0.00000 2.07858 A61 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A62 2.09901 0.00000 0.00000 -0.00000 -0.00000 2.09901 A63 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A64 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 -0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A68 2.09173 -0.00000 0.00000 -0.00000 -0.00000 2.09173 A69 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A74 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A75 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 D1 0.01120 -0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D3 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12432 0.00000 0.00000 -0.00000 -0.00000 3.12432 D5 -0.87221 -0.00000 0.00000 -0.00000 -0.00000 -0.87221 D6 1.68098 0.00000 0.00000 -0.00000 -0.00000 1.68098 D7 2.90136 -0.00000 0.00000 -0.00000 -0.00000 2.90136 D8 -0.00777 -0.00000 0.00000 0.00000 0.00000 -0.00777 D9 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D10 0.00722 0.00000 0.00000 -0.00000 -0.00000 0.00722 D11 -3.12391 0.00000 0.00000 0.00000 0.00000 -3.12391 D12 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D13 3.13386 -0.00000 0.00000 0.00000 0.00000 3.13386 D14 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D15 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D18 -3.13769 0.00000 0.00000 -0.00000 -0.00000 -3.13769 D19 -0.00604 0.00000 0.00000 -0.00000 -0.00000 -0.00604 D20 -0.86290 0.00000 0.00000 0.00000 0.00000 -0.86289 D21 -3.01219 0.00000 0.00000 0.00000 0.00000 -3.01219 D22 1.19222 0.00000 0.00000 0.00000 0.00000 1.19222 D23 2.26931 0.00000 0.00000 0.00001 0.00001 2.26932 D24 0.12002 0.00000 0.00000 0.00001 0.00001 0.12002 D25 -1.95876 0.00000 0.00000 0.00001 0.00001 -1.95875 D26 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D27 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13675 D28 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D29 -3.13754 0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.18934 0.00000 0.00000 0.00000 0.00000 1.18935 D31 -1.32372 0.00000 0.00000 0.00000 0.00000 -1.32371 D32 -2.62643 0.00000 0.00000 0.00000 0.00000 -2.62643 D33 -2.98732 0.00000 0.00000 0.00000 0.00000 -2.98732 D34 0.78280 0.00000 0.00000 0.00000 0.00000 0.78280 D35 -0.51991 0.00000 0.00000 0.00000 0.00000 -0.51991 D36 -0.88287 0.00000 0.00000 0.00000 0.00000 -0.88286 D37 2.88726 0.00000 0.00000 0.00000 0.00000 2.88726 D38 1.58455 0.00000 0.00000 0.00000 0.00000 1.58455 D39 -0.04596 -0.00000 0.00000 -0.00000 -0.00000 -0.04596 D40 -2.56341 -0.00000 0.00000 -0.00000 -0.00000 -2.56341 D41 2.45548 -0.00000 0.00000 -0.00000 -0.00000 2.45548 D42 -0.06197 -0.00000 0.00000 -0.00000 -0.00000 -0.06197 D43 0.07343 0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 0.00000 0.00000 0.00000 0.00000 2.66087 D45 -2.38610 0.00000 0.00000 -0.00000 -0.00000 -2.38611 D46 0.20133 0.00000 0.00000 0.00000 0.00000 0.20133 D47 -2.89082 -0.00000 0.00000 0.00000 0.00000 -2.89082 D48 0.26532 -0.00000 0.00000 0.00000 0.00000 0.26532 D49 -0.30398 0.00000 0.00000 0.00000 0.00000 -0.30398 D50 2.85215 0.00000 0.00000 0.00000 0.00000 2.85215 D51 2.26905 -0.00000 0.00000 0.00000 0.00000 2.26905 D52 -0.85800 -0.00000 0.00000 0.00000 0.00000 -0.85800 D53 0.10421 -0.00000 0.00000 -0.00000 -0.00000 0.10421 D54 3.08565 0.00000 0.00000 -0.00000 -0.00000 3.08565 D55 -2.44255 -0.00000 0.00000 -0.00000 -0.00000 -2.44255 D56 0.53889 -0.00000 0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 -0.00000 0.00000 -0.00000 -0.00000 1.27786 D58 -2.02388 -0.00000 0.00000 -0.00000 -0.00000 -2.02389 D59 -0.19088 0.00000 0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71970 0.00000 0.00000 0.00000 0.00000 2.71971 D74 -0.25449 -0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14572 0.00000 0.00000 0.00000 0.00000 -0.14572 D76 2.98316 0.00000 0.00000 0.00000 0.00000 2.98317 D77 1.17052 0.00000 0.00000 0.00000 0.00000 1.17053 D78 -1.98377 0.00000 0.00000 0.00000 0.00000 -1.98377 D79 -2.75770 0.00000 0.00000 0.00000 0.00000 -2.75770 D80 0.37118 0.00000 0.00000 0.00000 0.00000 0.37119 D81 0.01200 -0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12438 0.00000 0.00000 0.00000 0.00000 -3.12438 D84 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D85 -3.00627 0.00000 0.00000 0.00001 0.00001 -3.00626 D86 0.13600 0.00000 0.00000 0.00001 0.00001 0.13601 D87 0.14404 0.00000 0.00000 0.00001 0.00001 0.14404 D88 -2.99688 0.00000 0.00000 0.00001 0.00001 -2.99687 D89 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01859 0.00000 0.00000 0.00000 0.00000 0.01860 D91 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 0.00000 0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.551859D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578321 5.333676 7.261299 2 9 0 -1.127518 7.968447 3.817404 3 9 0 3.875573 9.622282 3.827616 4 8 0 3.099153 5.642121 4.899180 5 1 0 3.278957 5.389134 3.971798 6 7 0 5.299219 7.394286 0.962004 7 7 0 4.424370 5.993433 2.492942 8 7 0 4.969130 7.070868 3.098484 9 7 0 2.035432 7.549767 8.474666 10 7 0 -0.329099 9.373857 15.482047 11 6 0 4.644348 6.235768 1.212880 12 6 0 5.481515 7.894429 2.169881 13 6 0 4.924532 7.192404 4.546628 14 6 0 3.516941 6.947938 5.055011 15 6 0 2.405363 8.022703 4.909234 16 6 0 1.045692 7.535068 4.562276 17 6 0 0.101543 8.395017 4.137210 18 6 0 0.338425 9.827049 4.264432 19 6 0 1.627517 10.192308 4.201382 20 6 0 2.655282 9.363440 4.345393 21 6 0 3.040037 7.600902 6.286246 22 6 0 2.257432 6.937834 7.349619 23 6 0 0.953177 5.546241 8.843937 24 6 0 1.296775 6.773815 9.340235 25 6 0 0.946969 7.315624 10.666764 26 6 0 0.339285 6.516340 11.643381 27 6 0 0.007410 7.041416 12.882013 28 6 0 0.286488 8.384018 13.162365 29 6 0 0.898673 9.190803 12.197732 30 6 0 1.225252 8.656067 10.960513 31 6 0 -0.054507 8.932874 14.447543 32 1 0 4.320343 5.552486 0.441557 33 1 0 5.958831 8.830794 2.419602 34 1 0 0.815537 6.482151 4.667148 35 1 0 -0.478151 10.461982 4.602259 36 1 0 3.661858 8.394637 6.688463 37 1 0 0.371219 4.766000 9.311846 38 1 0 0.130302 5.471098 11.442016 39 1 0 -0.461906 6.420090 13.636397 40 1 0 1.113118 10.229599 12.422692 41 1 0 1.699544 9.270391 10.204433 42 1 0 5.293344 8.179793 4.814266 43 1 0 5.569272 6.427051 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111163 0.000000 3 F 5.954804 5.269364 0.000000 4 O 2.826247 4.944368 4.194373 0.000000 5 H 3.703519 5.108200 4.277415 0.977941 0.000000 6 N 7.600809 7.055913 3.899033 4.838566 4.142577 7 N 5.592182 6.039729 3.905263 2.769404 1.965747 8 N 5.643088 6.204160 2.870055 2.963214 2.539210 9 N 2.567542 5.645320 5.410778 4.189835 5.146893 10 N 9.356390 11.776101 12.392205 11.733536 12.703619 11 C 6.840882 6.565071 4.346992 4.040898 3.192602 12 C 6.907598 6.811690 2.883160 4.265866 3.791394 13 C 4.692699 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928760 16 C 3.523428 2.337839 3.592271 2.813087 3.152962 17 C 4.616559 1.339712 3.980619 4.140617 4.377060 18 C 5.541566 2.408988 3.569895 5.053528 5.331739 19 C 5.742109 3.561350 2.349125 4.832892 5.084333 20 C 5.089337 4.066245 1.350631 3.788393 4.040253 21 C 2.868389 4.857858 3.290739 2.400890 3.210244 22 C 1.744223 4.999658 4.714780 2.896899 3.853785 23 C 1.714856 5.955031 7.093517 4.491716 5.401081 24 C 2.544650 6.148658 6.719593 4.924659 5.887826 25 C 3.990478 7.186334 7.789181 6.379462 7.346571 26 C 4.704950 8.093580 9.123508 7.339304 8.292494 27 C 6.080836 9.182297 10.178687 8.674245 9.634573 28 C 6.767275 9.460465 10.077319 9.149280 10.118830 29 C 6.301407 8.708013 8.894208 8.408574 9.369334 30 C 4.984689 7.551976 7.670462 7.023897 7.983275 31 C 8.201370 10.727596 11.344764 10.580448 11.550382 32 H 7.353600 6.849262 5.312857 4.622742 3.684260 33 H 7.406803 7.274190 2.636081 4.949111 4.629909 34 H 2.937763 2.589710 4.464198 2.444258 2.783278 35 H 6.131810 2.693584 4.501120 6.009687 6.344062 36 H 3.746832 5.600244 3.120453 3.330843 4.069389 37 H 2.446241 6.533817 8.120391 5.261258 6.112230 38 H 4.426516 8.121180 9.446612 7.186935 8.107090 39 H 6.781202 9.962583 11.192852 9.467066 10.414480 40 H 7.129268 9.175197 9.048498 9.032858 9.976902 41 H 4.916753 7.105032 6.747053 6.577915 7.510289 42 H 5.281075 6.501220 2.250405 3.355811 3.543344 43 H 4.721240 6.970916 3.798038 2.593362 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626479 6.143229 0.000000 10 N 15.698035 14.238666 13.664832 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193372 14.600196 13 C 3.609803 2.430087 1.453920 4.889180 12.326506 14 C 4.486474 2.880748 2.439665 3.775063 11.375420 15 C 4.934565 3.746037 3.279894 3.615636 11.003967 16 C 5.574430 4.251382 4.213257 4.035666 11.158521 17 C 6.172457 5.211339 5.150313 4.823682 11.395127 18 C 6.436912 5.876200 5.513564 5.078574 11.246593 19 C 5.639494 5.326510 4.703844 5.040871 11.478311 20 C 4.723906 4.232989 3.487773 4.552419 11.529601 21 C 5.787412 4.346204 3.763531 2.408533 9.952749 22 C 7.089601 5.401373 5.044121 1.299799 8.874725 23 C 9.188482 7.251503 7.173743 2.306892 7.769130 24 C 9.305873 7.568108 7.248026 1.377289 6.864805 25 C 10.636288 8.980639 8.574179 2.458631 5.389956 26 C 11.809469 10.034535 9.734384 3.739738 4.831925 27 C 13.046623 11.337575 10.969821 4.878114 3.509088 28 C 13.227087 11.690747 11.177352 5.072406 2.596084 29 C 12.199748 10.809101 10.191126 4.224504 3.511077 30 C 10.870118 9.435239 8.851044 2.838965 4.834822 31 C 14.590730 13.100120 12.550105 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199893 33 H 2.150171 3.226541 2.130195 7.327885 14.507255 34 H 5.887570 4.241426 4.478798 4.138254 11.253186 35 H 7.486001 6.960737 6.590437 5.458446 10.935082 36 H 6.039369 4.893833 4.043424 2.559216 9.706376 37 H 10.045542 8.026959 8.065920 3.349602 7.732669 38 H 11.842593 9.939708 9.776914 4.093355 5.635994 39 H 13.956355 12.175152 11.872964 5.844342 3.485513 40 H 12.526364 11.292007 10.572950 4.859946 3.488831 41 H 10.094549 8.810802 8.125430 2.462816 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117723 43 H 4.149552 2.779420 2.084640 5.089589 12.393350 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066966 3.616542 1.516420 0.000000 15 C 4.676454 4.121070 2.677142 1.553053 0.000000 16 C 5.084974 5.052645 3.893977 2.587388 1.485555 17 C 5.818174 5.750224 4.987496 3.821170 2.458094 18 C 6.383592 5.879927 5.296542 4.360877 2.818451 19 C 5.804018 4.925500 4.470898 3.850265 2.411076 20 C 4.852974 3.857258 3.146965 2.660951 1.475788 21 C 5.493310 4.794938 2.597010 1.473003 1.573814 22 C 6.621921 6.175717 3.877497 2.617573 2.674753 23 C 8.504894 8.400170 6.078517 4.784725 4.870687 24 C 8.806227 8.377458 6.026151 4.829347 4.735235 25 C 10.208458 9.648530 7.300154 6.183180 5.981306 26 C 11.287500 10.866870 8.476169 7.327373 7.203232 27 C 12.582485 12.059985 9.678818 8.578315 8.383216 28 C 12.899462 12.168102 9.857094 8.844622 8.528443 29 C 11.976197 11.101388 8.873585 7.931218 7.533709 30 C 10.609638 9.796483 7.547509 6.560830 6.197724 31 C 14.300697 13.508031 11.218207 10.242796 9.892356 32 H 1.080182 3.133707 4.461612 4.886379 5.452454 33 H 3.149318 1.080264 2.877210 4.056274 4.413436 34 H 5.162603 5.477429 4.171669 2.768570 2.226983 35 H 7.455788 6.930109 6.315237 5.339873 3.789323 36 H 5.967245 4.896830 2.761732 2.186802 2.209698 37 H 9.274325 9.322546 7.023346 5.725125 5.841819 38 H 11.206988 10.976362 8.572859 7.378632 7.373184 39 H 13.433227 12.999189 10.594058 9.473649 9.324857 40 H 12.412903 11.386661 9.261955 8.416079 7.936771 41 H 9.936239 8.986134 6.835886 5.934076 5.485804 42 H 4.143720 2.666385 1.087470 2.175094 2.893809 43 H 3.891679 3.178657 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358594 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637010 3.726087 4.042545 3.613483 2.649809 22 C 3.097464 4.134104 4.642039 4.571629 3.881652 23 C 4.721929 5.567233 6.298817 6.602574 6.140444 24 C 4.844733 5.579278 6.000370 6.180881 5.787930 25 C 6.109228 6.671949 6.904160 7.109122 6.860875 26 C 7.188802 7.741354 8.087625 8.399741 8.168871 27 C 8.398794 8.849446 9.062672 9.375832 9.234549 28 C 8.675173 9.027057 9.014335 9.239453 9.182017 29 C 7.814298 8.138839 7.978466 8.091714 8.048273 30 C 6.498177 6.920139 6.855301 6.943177 6.804790 31 C 10.044043 10.325532 10.229843 10.459407 10.468131 32 H 5.624437 6.287774 6.981542 6.550995 5.704010 33 H 5.514426 6.119469 5.998740 4.877371 3.860806 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355792 3.681811 2.727956 37 H 5.539049 6.326085 7.147844 7.559097 7.142762 38 H 7.240769 7.868312 8.398532 8.772586 8.478674 39 H 9.265835 9.718661 10.004080 10.373756 10.232444 40 H 8.309704 8.546238 8.204840 8.237472 8.268691 41 H 5.939091 6.334910 6.119324 6.073858 5.937208 42 H 4.303686 5.240183 5.250427 4.226598 2.929203 43 H 4.676740 5.873087 6.280572 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096658 4.721582 3.025698 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448242 6.305877 5.210209 4.268737 2.793873 29 C 6.485282 5.516003 4.953155 3.763722 2.421258 30 C 5.124020 4.129924 3.771595 2.484610 1.400184 31 C 8.829333 7.726951 6.624584 5.707197 4.232345 32 H 6.324206 7.341397 9.051952 9.477345 10.910690 33 H 4.998293 6.448932 8.781625 8.594247 9.768837 34 H 2.970099 3.079344 4.282574 4.706846 6.058658 35 H 4.837276 5.239372 6.648687 6.261098 6.979165 36 H 1.085567 2.128806 4.482898 3.905455 4.935764 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291629 4.839805 2.726314 2.734085 2.161074 39 H 8.226946 6.869238 5.072844 4.655651 3.406704 40 H 6.948312 6.154774 5.896347 4.634406 3.406192 41 H 4.465009 3.728542 4.034514 2.672443 2.145048 42 H 2.753041 4.145750 6.481581 6.199494 7.340946 43 H 3.075688 4.099445 6.078718 6.108569 7.375720 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927226 13.250783 13.642159 12.773129 11.395623 33 H 11.045999 12.168949 12.156564 11.015744 9.766496 34 H 6.992554 8.273443 8.721565 8.003337 6.670848 35 H 8.112564 8.971642 8.841833 7.823218 6.825708 36 H 6.254495 7.317531 7.301003 6.214589 4.925018 37 H 2.915608 4.249231 5.284291 5.308995 4.310463 38 H 1.084783 2.134149 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599221 9.712134 9.736584 8.651638 7.385970 43 H 8.464755 9.675946 9.927456 9.023861 7.714108 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120235 5.568084 6.084494 0.000000 35 H 9.972325 8.027461 6.989957 4.185319 0.000000 36 H 8.620000 6.894582 4.867185 3.980560 5.076005 37 H 6.627177 9.741466 9.759456 4.971500 7.439479 38 H 4.588164 11.771711 11.254478 6.884084 8.488900 39 H 2.671707 14.061523 13.147389 9.059974 9.897110 40 H 2.672988 13.255537 11.202651 8.618607 7.984066 41 H 4.603758 10.770569 8.884727 6.262370 6.127528 42 H 11.043852 5.193270 2.569258 4.791074 6.209950 43 H 11.286500 4.795489 3.539416 4.764883 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604184 2.256730 0.000000 39 H 8.317334 4.704450 2.463047 0.000000 40 H 6.537931 6.330774 4.956913 4.297225 0.000000 41 H 4.120639 4.780240 4.292873 4.957262 2.486895 42 H 2.494097 7.490629 8.827294 10.679394 8.919873 43 H 3.224980 6.962234 8.493992 10.543545 9.465107 41 42 43 41 H 0.000000 42 H 6.569529 0.000000 43 H 7.090021 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345331666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000000 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1757 1252. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2498 1725. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001873 -0.000000448 0.000000151 2 9 -0.000000661 -0.000002772 0.000000408 3 9 -0.000002045 0.000001266 -0.000000319 4 8 0.000001327 0.000000681 -0.000000116 5 1 0.000001399 0.000000793 0.000000053 6 7 -0.000000589 0.000002289 -0.000000341 7 7 0.000000815 0.000001606 -0.000000260 8 7 0.000000072 0.000002207 -0.000000229 9 7 0.000000264 -0.000000044 0.000000118 10 7 -0.000000395 -0.000001613 0.000000291 11 6 0.000000385 0.000001705 -0.000000279 12 6 -0.000000912 0.000002429 -0.000000446 13 6 0.000000023 0.000002136 -0.000000395 14 6 0.000000226 0.000000911 -0.000000120 15 6 -0.000000606 0.000000227 -0.000000062 16 6 -0.000000203 -0.000000968 0.000000147 17 6 -0.000001008 -0.000001970 0.000000210 18 6 -0.000002098 -0.000001471 0.000000115 19 6 -0.000002258 -0.000000572 -0.000000050 20 6 -0.000001855 0.000000258 -0.000000112 21 6 -0.000000150 0.000000689 -0.000000148 22 6 0.000000600 0.000000018 -0.000000012 23 6 0.000001918 -0.000000824 0.000000182 24 6 0.000000900 -0.000000584 0.000000196 25 6 0.000000695 -0.000000809 0.000000119 26 6 0.000001464 -0.000001238 0.000000220 27 6 0.000001166 -0.000001377 0.000000332 28 6 0.000000111 -0.000001214 0.000000290 29 6 -0.000000669 -0.000000838 0.000000145 30 6 -0.000000381 -0.000000650 0.000000063 31 6 -0.000000149 -0.000001549 0.000000037 32 1 0.000000853 0.000001428 -0.000000177 33 1 -0.000001549 0.000002879 -0.000000486 34 1 0.000000605 -0.000001191 0.000000204 35 1 -0.000002643 -0.000002224 0.000000200 36 1 -0.000000678 0.000001213 -0.000000185 37 1 0.000002562 -0.000001335 0.000000349 38 1 0.000002254 -0.000001445 0.000000325 39 1 0.000001766 -0.000001812 0.000000356 40 1 -0.000001454 -0.000000632 0.000000012 41 1 -0.000000941 -0.000000237 -0.000000035 42 1 -0.000000750 0.000002436 -0.000000376 43 1 0.000000717 0.000002648 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002879 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000036 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 41 Trust test= 0.00D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00154 0.00218 0.00303 0.01057 0.01122 Eigenvalues --- 0.01271 0.01539 0.01641 0.01716 0.01804 Eigenvalues --- 0.01855 0.01895 0.01984 0.02059 0.02090 Eigenvalues --- 0.02132 0.02147 0.02159 0.02188 0.02204 Eigenvalues --- 0.02215 0.02248 0.02263 0.02392 0.02437 Eigenvalues --- 0.02500 0.02532 0.02607 0.02653 0.02840 Eigenvalues --- 0.03316 0.03359 0.04900 0.05378 0.05810 Eigenvalues --- 0.05925 0.06365 0.06540 0.07389 0.07504 Eigenvalues --- 0.08123 0.09061 0.09395 0.09701 0.11729 Eigenvalues --- 0.13064 0.13894 0.15772 0.15907 0.15981 Eigenvalues --- 0.15991 0.16004 0.16008 0.16067 0.16103 Eigenvalues --- 0.16586 0.17134 0.18089 0.20688 0.21442 Eigenvalues --- 0.21996 0.22143 0.22840 0.22980 0.23416 Eigenvalues --- 0.23809 0.24211 0.24226 0.24558 0.24907 Eigenvalues --- 0.25128 0.25236 0.25971 0.27284 0.28839 Eigenvalues --- 0.29326 0.29839 0.30859 0.31404 0.32885 Eigenvalues --- 0.33323 0.33554 0.34349 0.34390 0.34965 Eigenvalues --- 0.35084 0.35172 0.35259 0.35395 0.35417 Eigenvalues --- 0.35458 0.35540 0.35690 0.35886 0.35907 Eigenvalues --- 0.36243 0.36646 0.37408 0.40553 0.41871 Eigenvalues --- 0.42485 0.43066 0.45782 0.45815 0.46298 Eigenvalues --- 0.46905 0.47753 0.48125 0.49042 0.49512 Eigenvalues --- 0.51124 0.51474 0.52446 0.53048 0.53885 Eigenvalues --- 0.54745 0.56230 0.56994 0.59405 0.60611 Eigenvalues --- 0.65119 0.66354 1.29950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.26042383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53795238D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04755 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27738 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 -0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 -0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A26 2.03739 -0.00000 0.00000 -0.00000 -0.00000 2.03739 A27 2.14523 0.00000 0.00000 0.00000 0.00000 2.14523 A28 1.94333 0.00000 0.00000 -0.00000 -0.00000 1.94333 A29 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10538 0.00000 0.00000 0.00000 0.00000 2.10538 A31 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 0.00000 0.00000 0.00000 0.00000 2.08413 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 -0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00400 -0.00000 0.00000 -0.00000 -0.00000 2.00400 A38 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 0.00000 0.00000 0.00000 0.00000 2.18573 A40 2.17565 -0.00000 0.00000 -0.00000 -0.00000 2.17565 A41 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 A42 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A43 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A44 2.18236 -0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 0.00000 0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 0.00000 0.00000 0.00000 0.00000 1.99360 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93318 A53 2.10219 -0.00000 0.00000 -0.00000 -0.00000 2.10219 A54 2.24781 -0.00000 0.00000 -0.00000 -0.00000 2.24781 A55 1.99575 -0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 A57 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 -0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 -0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 -0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 -0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 -0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00001 0.00001 3.14075 D3 -0.01257 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D4 3.12432 -0.00000 0.00000 0.00000 0.00000 3.12432 D5 -0.87221 0.00000 0.00000 0.00001 0.00001 -0.87220 D6 1.68098 -0.00000 0.00000 0.00001 0.00001 1.68099 D7 2.90136 0.00000 0.00000 0.00002 0.00002 2.90137 D8 -0.00777 0.00000 0.00000 -0.00000 -0.00000 -0.00777 D9 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D10 0.00722 -0.00000 0.00000 0.00000 0.00000 0.00722 D11 -3.12391 -0.00000 0.00000 -0.00000 -0.00000 -3.12391 D12 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D13 3.13386 0.00000 0.00000 -0.00000 -0.00000 3.13385 D14 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 -0.00000 0.00000 -0.00000 -0.00000 -3.13665 D16 -0.00471 0.00000 0.00000 -0.00000 -0.00000 -0.00471 D17 3.12694 -0.00000 0.00000 0.00000 0.00000 3.12694 D18 -3.13769 -0.00000 0.00000 0.00000 0.00000 -3.13769 D19 -0.00604 -0.00000 0.00000 0.00001 0.00001 -0.00604 D20 -0.86289 -0.00000 0.00000 -0.00002 -0.00002 -0.86291 D21 -3.01219 -0.00000 0.00000 -0.00002 -0.00002 -3.01220 D22 1.19222 -0.00000 0.00000 -0.00002 -0.00002 1.19220 D23 2.26932 -0.00000 0.00000 -0.00002 -0.00002 2.26930 D24 0.12002 -0.00000 0.00000 -0.00002 -0.00002 0.12000 D25 -1.95875 -0.00000 0.00000 -0.00002 -0.00002 -1.95878 D26 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D27 -3.13675 -0.00000 0.00000 -0.00001 -0.00001 -3.13676 D28 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00362 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.18935 -0.00000 0.00000 -0.00001 -0.00001 1.18934 D31 -1.32371 -0.00000 0.00000 -0.00001 -0.00001 -1.32372 D32 -2.62643 -0.00000 0.00000 -0.00001 -0.00001 -2.62644 D33 -2.98732 -0.00000 0.00000 -0.00001 -0.00001 -2.98733 D34 0.78280 -0.00000 0.00000 -0.00001 -0.00001 0.78279 D35 -0.51991 0.00000 0.00000 -0.00001 -0.00001 -0.51992 D36 -0.88286 -0.00000 0.00000 -0.00001 -0.00001 -0.88287 D37 2.88726 -0.00000 0.00000 -0.00001 -0.00001 2.88725 D38 1.58455 -0.00000 0.00000 -0.00001 -0.00001 1.58454 D39 -0.04596 0.00000 0.00000 0.00000 0.00000 -0.04596 D40 -2.56341 -0.00000 0.00000 0.00000 0.00000 -2.56341 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38611 -0.00000 0.00000 0.00000 0.00000 -2.38610 D46 0.20133 -0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 0.00000 0.00000 -0.00000 -0.00000 -2.89083 D48 0.26532 -0.00000 0.00000 -0.00000 -0.00000 0.26531 D49 -0.30398 0.00000 0.00000 -0.00000 -0.00000 -0.30399 D50 2.85215 -0.00000 0.00000 -0.00000 -0.00000 2.85215 D51 2.26905 0.00000 0.00000 -0.00000 -0.00000 2.26904 D52 -0.85800 0.00000 0.00000 -0.00000 -0.00000 -0.85800 D53 0.10421 0.00000 0.00000 0.00001 0.00001 0.10422 D54 3.08565 0.00000 0.00000 0.00000 0.00000 3.08566 D55 -2.44255 0.00000 0.00000 0.00001 0.00001 -2.44255 D56 0.53889 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 0.00000 0.00000 0.00001 0.00001 1.27787 D58 -2.02389 0.00000 0.00000 0.00001 0.00001 -2.02388 D59 -0.19088 -0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00000 0.00000 -0.20459 D65 -0.01794 0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51687 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40517 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 0.00000 0.00000 -0.00001 -0.00001 2.71970 D74 -0.25449 0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 -0.00000 0.00000 -0.00001 -0.00001 -0.14573 D76 2.98317 -0.00000 0.00000 -0.00001 -0.00001 2.98316 D77 1.17053 -0.00000 0.00000 -0.00001 -0.00001 1.17051 D78 -1.98377 -0.00000 0.00000 -0.00001 -0.00001 -1.98378 D79 -2.75770 -0.00000 0.00000 -0.00001 -0.00001 -2.75771 D80 0.37119 -0.00000 0.00000 -0.00001 -0.00001 0.37118 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12438 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D84 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D85 -3.00626 -0.00000 0.00000 -0.00002 -0.00002 -3.00629 D86 0.13601 -0.00000 0.00000 -0.00002 -0.00002 0.13599 D87 0.14404 -0.00000 0.00000 -0.00002 -0.00002 0.14402 D88 -2.99687 -0.00000 0.00000 -0.00002 -0.00002 -2.99689 D89 -3.13339 -0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00000 -0.00000 -3.12368 D93 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.069102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578311 5.333685 7.261291 2 9 0 -1.127527 7.968437 3.817405 3 9 0 3.875555 9.622289 3.827599 4 8 0 3.099155 5.642128 4.899179 5 1 0 3.278972 5.389134 3.971803 6 7 0 5.299221 7.394274 0.962005 7 7 0 4.424407 5.993414 2.492955 8 7 0 4.969138 7.070870 3.098488 9 7 0 2.035435 7.549770 8.474667 10 7 0 -0.329083 9.373847 15.482056 11 6 0 4.644381 6.235741 1.212891 12 6 0 5.481502 7.894435 2.169877 13 6 0 4.924528 7.192419 4.546631 14 6 0 3.516937 6.947946 5.055009 15 6 0 2.405356 8.022707 4.909228 16 6 0 1.045686 7.535067 4.562271 17 6 0 0.101533 8.395012 4.137207 18 6 0 0.338410 9.827045 4.264429 19 6 0 1.627500 10.192309 4.201376 20 6 0 2.655268 9.363444 4.345385 21 6 0 3.040030 7.600911 6.286242 22 6 0 2.257428 6.937840 7.349616 23 6 0 0.953170 5.546248 8.843930 24 6 0 1.296774 6.773818 9.340233 25 6 0 0.946972 7.315624 10.666764 26 6 0 0.339258 6.516347 11.643370 27 6 0 0.007387 7.041421 12.882003 28 6 0 0.286498 8.384013 13.162370 29 6 0 0.898712 9.190790 12.197749 30 6 0 1.225287 8.656056 10.960528 31 6 0 -0.054494 8.932866 14.447551 32 1 0 4.320395 5.552442 0.441576 33 1 0 5.958794 8.830814 2.419590 34 1 0 0.815535 6.482149 4.667142 35 1 0 -0.478169 10.461975 4.602255 36 1 0 3.661846 8.394649 6.688459 37 1 0 0.371210 4.766007 9.311838 38 1 0 0.130247 5.471113 11.441993 39 1 0 -0.461953 6.420101 13.636377 40 1 0 1.113183 10.229578 12.422721 41 1 0 1.699601 9.270375 10.204458 42 1 0 5.293330 8.179814 4.814263 43 1 0 5.569274 6.427075 4.988219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111147 0.000000 3 F 5.954804 5.269360 0.000000 4 O 2.826247 4.944370 4.194373 0.000000 5 H 3.703519 5.108217 4.277418 0.977941 0.000000 6 N 7.600802 7.055924 3.899038 4.838559 4.142568 7 N 5.592185 6.039773 3.905284 2.769406 1.965748 8 N 5.643088 6.204175 2.870064 2.963213 2.539207 9 N 2.567542 5.645325 5.410787 4.189834 5.146894 10 N 9.356391 11.776111 12.392219 11.733534 12.703619 11 C 6.840879 6.565108 4.347010 4.040894 3.192597 12 C 6.907592 6.811687 2.883156 4.265860 3.791386 13 C 4.692701 6.145026 2.742557 2.420678 2.508011 14 C 3.351386 4.913665 2.964329 1.379851 1.913076 15 C 3.667021 3.698146 2.426947 2.479641 2.928768 16 C 3.523418 2.337839 3.592269 2.813087 3.152975 17 C 4.616546 1.339712 3.980616 4.140617 4.377075 18 C 5.541554 2.408988 3.569893 5.053529 5.331753 19 C 5.742101 3.561350 2.349124 4.832893 5.084344 20 C 5.089332 4.066244 1.350631 3.788393 4.040261 21 C 2.868389 4.857855 3.290744 2.400890 3.210246 22 C 1.744223 4.999657 4.714786 2.896898 3.853786 23 C 1.714856 5.955019 7.093519 4.491715 5.401080 24 C 2.544650 6.148656 6.719600 4.924658 5.887827 25 C 3.990478 7.186336 7.789190 6.379460 7.346570 26 C 4.704950 8.093562 9.123516 7.339304 8.292495 27 C 6.080837 9.182284 10.178696 8.674245 9.634573 28 C 6.767276 9.460473 10.077332 9.149279 10.118831 29 C 6.301407 8.708040 8.894223 8.408572 9.369334 30 C 4.984689 7.552003 7.670476 7.023894 7.983275 31 C 8.201371 10.727605 11.344777 10.580447 11.550382 32 H 7.353598 6.849315 5.312880 4.622738 3.684255 33 H 7.406795 7.274168 2.636058 4.949103 4.629900 34 H 2.937755 2.589710 4.464195 2.444258 2.783290 35 H 6.131797 2.693582 4.501120 6.009687 6.344076 36 H 3.746833 5.600241 3.120463 3.330844 4.069390 37 H 2.446241 6.533802 8.120393 5.261257 6.112229 38 H 4.426516 8.121143 9.446618 7.186937 8.107091 39 H 6.781202 9.962557 11.192860 9.467067 10.414481 40 H 7.129269 9.175238 9.048515 9.032855 9.976901 41 H 4.916754 7.105078 6.747070 6.577910 7.510288 42 H 5.281076 6.501215 2.250405 3.355811 3.543342 43 H 4.721244 6.970921 3.798040 2.593368 2.712177 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350671 0.000000 9 N 8.192470 6.626485 6.143229 0.000000 10 N 15.698038 14.238671 13.664831 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827302 15.433474 12 C 1.319978 2.199024 1.342794 7.193369 14.600195 13 C 3.609803 2.430086 1.453919 4.889175 12.326500 14 C 4.486472 2.880756 2.439667 3.775063 11.375420 15 C 4.934567 3.746061 3.279902 3.615642 11.003973 16 C 5.574432 4.251414 4.213266 4.035673 11.158531 17 C 6.172466 5.211380 5.150327 4.823688 11.395137 18 C 6.436926 5.876242 5.513580 5.078581 11.246604 19 C 5.639509 5.326548 4.703859 5.040877 11.478320 20 C 4.723915 4.233019 3.487785 4.552425 11.529610 21 C 5.787412 4.346213 3.763533 2.408533 9.952750 22 C 7.089599 5.401379 5.044121 1.299799 8.874725 23 C 9.188476 7.251505 7.173742 2.306892 7.769132 24 C 9.305871 7.568113 7.248025 1.377289 6.864806 25 C 10.636287 8.980643 8.574178 2.458631 5.389957 26 C 11.809468 10.034539 9.734386 3.739739 4.831925 27 C 13.046623 11.337579 10.969823 4.878116 3.509088 28 C 13.227089 11.690752 11.177352 5.072406 2.596084 29 C 12.199750 10.809106 10.191123 4.224503 3.511077 30 C 10.870119 9.435243 8.851040 2.838963 4.834823 31 C 14.590732 13.100125 12.550105 6.477353 1.157612 32 H 2.149720 2.100818 3.128206 8.587253 16.199903 33 H 2.150171 3.226541 2.130194 7.327877 14.507250 34 H 5.887568 4.241451 4.478804 4.138262 11.253197 35 H 7.486017 6.960779 6.590452 5.458453 10.935096 36 H 6.039372 4.893841 4.043426 2.559214 9.706374 37 H 10.045535 8.026960 8.065919 3.349602 7.732671 38 H 11.842592 9.939712 9.776920 4.093358 5.635994 39 H 13.956355 12.175156 11.872967 5.844343 3.485513 40 H 12.526367 11.292012 10.572944 4.859944 3.488831 41 H 10.094550 8.810806 8.125423 2.462812 5.655026 42 H 3.931539 3.305123 2.068512 4.940586 12.117717 43 H 4.149554 2.779410 2.084638 5.089576 12.393333 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540080 0.000000 14 C 4.066969 3.616538 1.516420 0.000000 15 C 4.676472 4.121065 2.677142 1.553053 0.000000 16 C 5.084997 5.052639 3.893979 2.587388 1.485555 17 C 5.818208 5.750220 4.987499 3.821170 2.458094 18 C 6.383630 5.879925 5.296544 4.360878 2.818451 19 C 5.804054 4.925500 4.470899 3.850266 2.411076 20 C 4.853000 3.857256 3.146966 2.660952 1.475788 21 C 5.493316 4.794935 2.597008 1.473003 1.573814 22 C 6.621924 6.175712 3.877494 2.617573 2.674754 23 C 8.504892 8.400164 6.078515 4.784724 4.870685 24 C 8.806229 8.377454 6.026147 4.829346 4.735238 25 C 10.208462 9.648527 7.300149 6.183179 5.981310 26 C 11.287502 10.866870 8.476171 7.327374 7.203231 27 C 12.582488 12.059984 9.678818 8.578317 8.383217 28 C 12.899468 12.168101 9.857089 8.844622 8.528450 29 C 11.976204 11.101384 8.873573 7.931216 7.533720 30 C 10.609644 9.796478 7.547496 6.560827 6.197735 31 C 14.300703 13.508030 11.218201 10.242796 9.892363 32 H 1.080182 3.133708 4.461612 4.886384 5.452477 33 H 3.149319 1.080264 2.877212 4.056266 4.413418 34 H 5.162618 5.477420 4.171670 2.768570 2.226984 35 H 7.455828 6.930109 6.315238 5.339874 3.789324 36 H 5.967252 4.896830 2.761730 2.186803 2.209699 37 H 9.274322 9.322540 7.023345 5.725124 5.841816 38 H 11.206988 10.976363 8.572867 7.378636 7.373179 39 H 13.433229 12.999190 10.594062 9.473651 9.324856 40 H 12.412912 11.386655 9.261938 8.416075 7.936785 41 H 9.936247 8.986127 6.835866 5.934071 5.485820 42 H 4.143722 2.666388 1.087470 2.175093 2.893803 43 H 3.891675 3.178663 1.093822 2.118456 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417047 1.457057 0.000000 19 C 2.744028 2.358595 1.341322 0.000000 20 C 2.445558 2.739117 2.364172 1.328180 0.000000 21 C 2.637009 3.726085 4.042542 3.613482 2.649809 22 C 3.097465 4.134103 4.642038 4.571629 3.881653 23 C 4.721923 5.567224 6.298808 6.602568 6.140442 24 C 4.844735 5.579278 6.000370 6.180882 5.787933 25 C 6.109233 6.671953 6.904164 7.109126 6.860880 26 C 7.188796 7.741342 8.087613 8.399734 8.168870 27 C 8.398791 8.849437 9.062664 9.375828 9.234550 28 C 8.675182 9.027065 9.014344 9.239461 9.182025 29 C 7.814317 8.138863 7.978492 8.091734 8.048287 30 C 6.498197 6.920164 6.855327 6.943196 6.804804 31 C 10.044052 10.325542 10.229853 10.459416 10.468140 32 H 5.624469 6.287821 6.981593 6.551042 5.704044 33 H 5.514406 6.119447 5.998718 4.877349 3.860785 34 H 1.082869 2.109426 3.402670 3.826424 3.433658 35 H 3.300079 2.196511 1.088147 2.160386 3.330342 36 H 3.479059 4.380036 4.355790 3.681810 2.727958 37 H 5.539042 6.326073 7.147833 7.559090 7.142758 38 H 7.240753 7.868285 8.398506 8.772570 8.478668 39 H 9.265825 9.718643 10.004062 10.373746 10.232442 40 H 8.309730 8.546275 8.204879 8.237501 8.268710 41 H 5.939122 6.334952 6.119368 6.073891 5.937229 42 H 4.303681 5.240178 5.250420 4.226591 2.929197 43 H 4.676743 5.873090 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888237 2.422930 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096660 4.721583 3.025697 2.507502 1.400684 27 C 7.281073 5.973334 4.408637 3.778660 2.421837 28 C 7.448243 6.305878 5.210210 4.268738 2.793874 29 C 6.485281 5.516003 4.953156 3.763722 2.421259 30 C 5.124019 4.129923 3.771596 2.484610 1.400184 31 C 8.829334 7.726952 6.624585 5.707198 4.232346 32 H 6.324214 7.341402 9.051950 9.477349 10.910696 33 H 4.998284 6.448924 8.781616 8.594240 9.768830 34 H 2.970099 3.079347 4.282571 4.706850 6.058665 35 H 4.837274 5.239371 6.648677 6.261098 6.979170 36 H 1.085567 2.128805 4.482898 3.905453 4.935763 37 H 4.930873 3.482096 1.079996 2.211058 2.944125 38 H 6.291633 4.839807 2.726312 2.734085 2.161074 39 H 8.226948 6.869239 5.072843 4.655652 3.406704 40 H 6.948309 6.154773 5.896349 4.634406 3.406192 41 H 4.465005 3.728540 4.034515 2.672442 2.145048 42 H 2.753037 4.145746 6.481579 6.199491 7.340942 43 H 3.075684 4.099439 6.078715 6.108560 7.375708 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398639 0.000000 30 C 2.414471 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927227 13.250787 13.642168 12.773140 11.395634 33 H 11.045997 12.168947 12.156558 11.015735 9.766486 34 H 6.992550 8.273442 8.721575 8.003356 6.670868 35 H 8.112549 8.971632 8.841844 7.823250 6.825740 36 H 6.254498 7.317533 7.301001 6.214582 4.925010 37 H 2.915605 4.249230 5.284292 5.308997 4.310465 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150941 41 H 3.392000 3.873122 3.395843 2.149644 1.083514 42 H 8.599223 9.712135 9.736579 8.651625 7.385956 43 H 8.464754 9.675941 9.927441 9.023835 7.714081 31 32 33 34 35 31 C 0.000000 32 H 15.057698 0.000000 33 H 13.447746 4.164687 0.000000 34 H 10.120245 5.568107 6.084475 0.000000 35 H 9.972337 8.027515 6.989936 4.185320 0.000000 36 H 8.619998 6.894591 4.867181 3.980561 5.076003 37 H 6.627178 9.741463 9.759448 4.971495 7.439466 38 H 4.588163 11.771709 11.254479 6.884070 8.488868 39 H 2.671706 14.061525 13.147389 9.059967 9.897089 40 H 2.672989 13.255552 11.202639 8.618633 7.984115 41 H 4.603759 10.770583 8.884712 6.262399 6.127582 42 H 11.043846 5.193273 2.569261 4.791071 6.209944 43 H 11.286484 4.795482 3.539427 4.764888 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604191 2.256723 0.000000 39 H 8.317339 4.704447 2.463047 0.000000 40 H 6.537921 6.330776 4.956913 4.297224 0.000000 41 H 4.120625 4.780242 4.292873 4.957262 2.486896 42 H 2.494094 7.490629 8.827304 10.679399 8.919854 43 H 3.224972 6.962233 8.494002 10.543547 9.465072 41 42 43 41 H 0.000000 42 H 6.569506 0.000000 43 H 7.089983 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253052 0.0636595 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4338756226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000001 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1217 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3386 2606. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001878 -0.000000326 0.000000184 2 9 -0.000000802 -0.000002843 0.000000278 3 9 -0.000002031 0.000001105 -0.000000166 4 8 0.000001220 0.000000604 0.000000389 5 1 0.000001543 0.000000693 -0.000000433 6 7 -0.000000517 0.000002219 -0.000000329 7 7 0.000000612 0.000001624 0.000000105 8 7 -0.000000468 0.000001731 -0.000000752 9 7 0.000000106 0.000000048 -0.000000245 10 7 -0.000000397 -0.000001710 0.000000120 11 6 0.000000470 0.000001967 -0.000000211 12 6 -0.000000622 0.000002718 -0.000000353 13 6 0.000000119 0.000002042 -0.000000124 14 6 0.000000686 0.000001316 -0.000000308 15 6 -0.000000737 -0.000000129 -0.000000005 16 6 -0.000000326 -0.000001150 0.000000143 17 6 -0.000000877 -0.000001216 0.000000301 18 6 -0.000002346 -0.000001998 0.000000097 19 6 -0.000002650 -0.000000688 -0.000000020 20 6 -0.000001312 0.000000547 -0.000000290 21 6 -0.000000016 0.000000640 0.000000146 22 6 0.000000482 0.000000137 -0.000000060 23 6 0.000001734 -0.000001000 0.000000438 24 6 0.000001080 -0.000000747 0.000000083 25 6 0.000000650 -0.000000845 0.000000248 26 6 0.000001303 -0.000001311 0.000000534 27 6 0.000001224 -0.000001648 0.000000135 28 6 0.000000109 -0.000001306 0.000000060 29 6 -0.000000639 -0.000000774 -0.000000007 30 6 -0.000000318 -0.000000279 0.000000175 31 6 -0.000000099 -0.000001345 0.000000278 32 1 0.000000885 0.000001555 -0.000000148 33 1 -0.000001597 0.000002769 -0.000000657 34 1 0.000000660 -0.000001116 0.000000249 35 1 -0.000002526 -0.000002158 0.000000224 36 1 -0.000000641 0.000001169 -0.000000339 37 1 0.000002588 -0.000001370 0.000000304 38 1 0.000002284 -0.000001458 0.000000374 39 1 0.000001785 -0.000001875 0.000000354 40 1 -0.000001451 -0.000000555 -0.000000025 41 1 -0.000001007 -0.000000208 0.000000062 42 1 -0.000000644 0.000002440 -0.000000514 43 1 0.000000604 0.000002733 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002843 RMS 0.000001149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000102 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 42 DE= 2.00D-11 DEPred=-1.07D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00050 0.00206 0.00416 0.01048 0.01129 Eigenvalues --- 0.01308 0.01564 0.01640 0.01720 0.01810 Eigenvalues --- 0.01879 0.01899 0.01986 0.02060 0.02090 Eigenvalues --- 0.02131 0.02146 0.02159 0.02188 0.02204 Eigenvalues --- 0.02216 0.02249 0.02264 0.02402 0.02450 Eigenvalues --- 0.02508 0.02532 0.02609 0.02653 0.02923 Eigenvalues --- 0.03335 0.03388 0.04898 0.05489 0.05823 Eigenvalues --- 0.05908 0.06417 0.06514 0.07355 0.07557 Eigenvalues --- 0.08168 0.09144 0.09547 0.10010 0.11852 Eigenvalues --- 0.12976 0.13962 0.15782 0.15918 0.15982 Eigenvalues --- 0.15992 0.16004 0.16008 0.16092 0.16120 Eigenvalues --- 0.16611 0.17214 0.18132 0.20721 0.21478 Eigenvalues --- 0.21999 0.22122 0.22905 0.23057 0.23431 Eigenvalues --- 0.23807 0.24211 0.24294 0.24637 0.24958 Eigenvalues --- 0.25227 0.25370 0.25977 0.27310 0.28850 Eigenvalues --- 0.29378 0.29861 0.30958 0.31499 0.33031 Eigenvalues --- 0.33312 0.33736 0.34354 0.34468 0.34967 Eigenvalues --- 0.35085 0.35184 0.35265 0.35395 0.35426 Eigenvalues --- 0.35467 0.35542 0.35693 0.35885 0.35919 Eigenvalues --- 0.36361 0.36841 0.37510 0.40983 0.41937 Eigenvalues --- 0.42507 0.43180 0.45796 0.45990 0.46305 Eigenvalues --- 0.46895 0.47791 0.48306 0.49122 0.49616 Eigenvalues --- 0.51152 0.52225 0.52432 0.53083 0.54026 Eigenvalues --- 0.54626 0.56617 0.57031 0.59563 0.61343 Eigenvalues --- 0.65508 0.66474 1.30045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.42221763D-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: 0.24563 0.75437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 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0.00000 2.50990 R32 2.79200 0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 -0.00000 0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 -0.00000 0.00000 2.58506 R35 2.04090 -0.00000 -0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 0.00000 -0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 -0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 -0.00000 0.00000 2.64596 R39 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 0.00000 0.00000 -0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 0.00000 -0.00000 2.62074 R46 2.04902 0.00000 0.00000 -0.00000 0.00000 2.04902 R47 2.04755 -0.00000 -0.00000 0.00000 -0.00000 2.04754 A1 1.55200 0.00000 0.00000 -0.00000 0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 0.00000 -0.00000 1.87155 A3 1.79405 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3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 D1 0.01120 -0.00000 -0.00000 0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D3 -0.01257 0.00000 0.00000 -0.00000 0.00000 -0.01257 D4 3.12432 0.00000 -0.00000 -0.00000 -0.00000 3.12432 D5 -0.87220 0.00000 -0.00001 0.00000 -0.00001 -0.87221 D6 1.68099 0.00000 -0.00001 0.00000 -0.00001 1.68098 D7 2.90137 -0.00000 -0.00001 0.00000 -0.00001 2.90136 D8 -0.00777 -0.00000 0.00000 0.00000 0.00000 -0.00777 D9 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D10 0.00722 0.00000 -0.00000 0.00000 -0.00000 0.00722 D11 -3.12391 0.00000 0.00000 -0.00000 0.00000 -3.12391 D12 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 D13 3.13385 -0.00000 0.00000 -0.00000 0.00000 3.13386 D14 0.00502 0.00000 0.00000 -0.00000 0.00000 0.00502 D15 -3.13665 0.00000 0.00000 -0.00000 0.00000 -3.13665 D16 -0.00471 -0.00000 0.00000 -0.00000 0.00000 -0.00471 D17 3.12694 -0.00000 -0.00000 -0.00000 -0.00000 3.12694 D18 -3.13769 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13488 -0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 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 0.000016 0.000004 NO Predicted change in Energy=-2.466114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578313 5.333682 7.261294 2 9 0 -1.127521 7.968445 3.817400 3 9 0 3.875567 9.622285 3.827609 4 8 0 3.099153 5.642124 4.899180 5 1 0 3.278964 5.389134 3.971801 6 7 0 5.299220 7.394279 0.962006 7 7 0 4.424387 5.993423 2.492949 8 7 0 4.969133 7.070867 3.098487 9 7 0 2.035432 7.549769 8.474666 10 7 0 -0.329089 9.373849 15.482054 11 6 0 4.644363 6.235755 1.212886 12 6 0 5.481509 7.894430 2.169880 13 6 0 4.924530 7.192410 4.546631 14 6 0 3.516938 6.947942 5.055011 15 6 0 2.405360 8.022706 4.909231 16 6 0 1.045690 7.535069 4.562273 17 6 0 0.101540 8.395017 4.137206 18 6 0 0.338420 9.827049 4.264427 19 6 0 1.627511 10.192309 4.201377 20 6 0 2.655277 9.363442 4.345389 21 6 0 3.040033 7.600907 6.286244 22 6 0 2.257428 6.937838 7.349617 23 6 0 0.953171 5.546246 8.843933 24 6 0 1.296773 6.773817 9.340233 25 6 0 0.946969 7.315624 10.666764 26 6 0 0.339278 6.516341 11.643378 27 6 0 0.007406 7.041415 12.882011 28 6 0 0.286493 8.384014 13.162369 29 6 0 0.898686 9.190798 12.197739 30 6 0 1.225262 8.656063 10.960518 31 6 0 -0.054499 8.932869 14.447548 32 1 0 4.320366 5.552465 0.441566 33 1 0 5.958814 8.830802 2.419598 34 1 0 0.815535 6.482152 4.667144 35 1 0 -0.478157 10.461982 4.602253 36 1 0 3.661852 8.394643 6.688461 37 1 0 0.371211 4.766005 9.311841 38 1 0 0.130287 5.471101 11.442009 39 1 0 -0.461916 6.420090 13.636392 40 1 0 1.113139 10.229592 12.422703 41 1 0 1.699560 9.270387 10.204442 42 1 0 5.293338 8.179802 4.814265 43 1 0 5.569272 6.427061 4.988214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111156 0.000000 3 F 5.954803 5.269362 0.000000 4 O 2.826247 4.944369 4.194373 0.000000 5 H 3.703519 5.108208 4.277416 0.977941 0.000000 6 N 7.600805 7.055915 3.899035 4.838562 4.142573 7 N 5.592182 6.039748 3.905273 2.769405 1.965747 8 N 5.643088 6.204165 2.870058 2.963213 2.539208 9 N 2.567542 5.645324 5.410782 4.189834 5.146893 10 N 9.356390 11.776111 12.392212 11.733534 12.703618 11 C 6.840880 6.565086 4.347000 4.040895 3.192599 12 C 6.907595 6.811687 2.883157 4.265862 3.791389 13 C 4.692700 6.145024 2.742555 2.420677 2.508011 14 C 3.351386 4.913665 2.964327 1.379851 1.913076 15 C 3.667023 3.698146 2.426946 2.479641 2.928764 16 C 3.523423 2.337839 3.592270 2.813088 3.152968 17 C 4.616553 1.339712 3.980618 4.140617 4.377067 18 C 5.541560 2.408988 3.569895 5.053529 5.331746 19 C 5.742105 3.561350 2.349125 4.832892 5.084338 20 C 5.089334 4.066245 1.350631 3.788393 4.040257 21 C 2.868389 4.857857 3.290741 2.400890 3.210245 22 C 1.744223 4.999658 4.714782 2.896898 3.853786 23 C 1.714856 5.955028 7.093518 4.491715 5.401080 24 C 2.544650 6.148660 6.719596 4.924658 5.887826 25 C 3.990478 7.186339 7.789185 6.379461 7.346570 26 C 4.704950 8.093580 9.123512 7.339303 8.292493 27 C 6.080836 9.182299 10.178691 8.674244 9.634572 28 C 6.767275 9.460474 10.077326 9.149278 10.118830 29 C 6.301407 8.708027 8.894216 8.408573 9.369334 30 C 4.984689 7.551989 7.670469 7.023896 7.983275 31 C 8.201370 10.727606 11.344771 10.580447 11.550381 32 H 7.353598 6.849283 5.312868 4.622740 3.684257 33 H 7.406798 7.274177 2.636069 4.949107 4.629904 34 H 2.937759 2.589710 4.464197 2.444258 2.783284 35 H 6.131804 2.693584 4.501120 6.009687 6.344069 36 H 3.746833 5.600243 3.120457 3.330843 4.069390 37 H 2.446241 6.533811 8.120392 5.261257 6.112229 38 H 4.426516 8.121174 9.446615 7.186934 8.107089 39 H 6.781202 9.962582 11.192856 9.467065 10.414479 40 H 7.129268 9.175215 9.048507 9.032857 9.976902 41 H 4.916754 7.105050 6.747061 6.577914 7.510290 42 H 5.281076 6.501218 2.250405 3.355811 3.543343 43 H 4.721242 6.970918 3.798038 2.593364 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626481 6.143229 0.000000 10 N 15.698036 14.238667 13.664831 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827299 15.433470 12 C 1.319978 2.199025 1.342794 7.193370 14.600195 13 C 3.609803 2.430086 1.453920 4.889178 12.326503 14 C 4.486472 2.880751 2.439665 3.775063 11.375420 15 C 4.934565 3.746048 3.279897 3.615639 11.003971 16 C 5.574429 4.251396 4.213260 4.035670 11.158528 17 C 6.172459 5.211356 5.150318 4.823686 11.395136 18 C 6.436916 5.876218 5.513570 5.078579 11.246604 19 C 5.639498 5.326526 4.703850 5.040875 11.478320 20 C 4.723909 4.233002 3.487778 4.552422 11.529608 21 C 5.787412 4.346208 3.763531 2.408533 9.952749 22 C 7.089599 5.401375 5.044121 1.299799 8.874725 23 C 9.188479 7.251503 7.173742 2.306892 7.769130 24 C 9.305872 7.568110 7.248025 1.377289 6.864805 25 C 10.636287 8.980640 8.574178 2.458631 5.389956 26 C 11.809467 10.034536 9.734384 3.739738 4.831925 27 C 13.046622 11.337575 10.969820 4.878115 3.509088 28 C 13.227088 11.690748 11.177351 5.072406 2.596084 29 C 12.199749 10.809103 10.191125 4.224504 3.511077 30 C 10.870118 9.435241 8.851043 2.838965 4.834822 31 C 14.590730 13.100122 12.550105 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587249 16.199897 33 H 2.150171 3.226541 2.130195 7.327881 14.507253 34 H 5.887568 4.241437 4.478800 4.138258 11.253193 35 H 7.486005 6.960755 6.590443 5.458452 10.935095 36 H 6.039370 4.893837 4.043425 2.559215 9.706375 37 H 10.045538 8.026959 8.065919 3.349602 7.732669 38 H 11.842590 9.939707 9.776914 4.093355 5.635994 39 H 13.956353 12.175152 11.872963 5.844342 3.485513 40 H 12.526366 11.292010 10.572949 4.859945 3.488831 41 H 10.094550 8.810805 8.125429 2.462815 5.655025 42 H 3.931537 3.305123 2.068512 4.940590 12.117720 43 H 4.149553 2.779415 2.084640 5.089583 12.393341 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066967 3.616539 1.516420 0.000000 15 C 4.676462 4.121067 2.677142 1.553053 0.000000 16 C 5.084984 5.052641 3.893978 2.587389 1.485555 17 C 5.818187 5.750220 4.987497 3.821170 2.458094 18 C 6.383607 5.879924 5.296543 4.360878 2.818451 19 C 5.804033 4.925498 4.470898 3.850265 2.411076 20 C 4.852985 3.857256 3.146965 2.660951 1.475788 21 C 5.493312 4.794936 2.597009 1.473003 1.573814 22 C 6.621922 6.175714 3.877496 2.617573 2.674753 23 C 8.504892 8.400166 6.078516 4.784724 4.870686 24 C 8.806228 8.377455 6.026149 4.829346 4.735237 25 C 10.208459 9.648528 7.300151 6.183179 5.981308 26 C 11.287500 10.866868 8.476168 7.327372 7.203233 27 C 12.582486 12.059983 9.678816 8.578315 8.383218 28 C 12.899464 12.168101 9.857091 8.844621 8.528447 29 C 11.976200 11.101387 8.873581 7.931218 7.533714 30 C 10.609641 9.796481 7.547504 6.560829 6.197729 31 C 14.300699 13.508030 11.218204 10.242795 9.892360 32 H 1.080182 3.133708 4.461612 4.886381 5.452464 33 H 3.149318 1.080264 2.877211 4.056270 4.413427 34 H 5.162609 5.477424 4.171670 2.768570 2.226983 35 H 7.455804 6.930107 6.315237 5.339873 3.789323 36 H 5.967248 4.896830 2.761732 2.186802 2.209699 37 H 9.274322 9.322542 7.023345 5.725124 5.841817 38 H 11.206986 10.976360 8.572859 7.378632 7.373183 39 H 13.433226 12.999187 10.594057 9.473648 9.324858 40 H 12.412908 11.386659 9.261949 8.416078 7.936778 41 H 9.936243 8.986132 6.835880 5.934075 5.485810 42 H 4.143720 2.666386 1.087470 2.175094 2.893807 43 H 3.891677 3.178660 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739117 2.364173 1.328180 0.000000 21 C 2.637009 3.726087 4.042544 3.613483 2.649809 22 C 3.097464 4.134104 4.642039 4.571629 3.881653 23 C 4.721927 5.567230 6.298814 6.602573 6.140444 24 C 4.844735 5.579280 6.000373 6.180884 5.787932 25 C 6.109232 6.671954 6.904166 7.109127 6.860879 26 C 7.188802 7.741355 8.087627 8.399742 8.168873 27 C 8.398796 8.849448 9.062675 9.375836 9.234552 28 C 8.675179 9.027065 9.014345 9.239461 9.182023 29 C 7.814307 8.138852 7.978480 8.091725 8.048280 30 C 6.498186 6.920151 6.855314 6.943187 6.804797 31 C 10.044050 10.325541 10.229853 10.459416 10.468137 32 H 5.624451 6.287794 6.981563 6.551015 5.704025 33 H 5.514415 6.119457 5.998728 4.877358 3.860795 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380037 4.355792 3.681811 2.727957 37 H 5.539046 6.326081 7.147840 7.559094 7.142761 38 H 7.240766 7.868307 8.398528 8.772585 8.478674 39 H 9.265835 9.718660 10.004081 10.373758 10.232446 40 H 8.309715 8.546255 8.204858 8.237486 8.268701 41 H 5.939103 6.334926 6.119342 6.073872 5.937218 42 H 4.303684 5.240181 5.250424 4.226595 2.929200 43 H 4.676741 5.873088 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096658 4.721582 3.025697 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485282 5.516003 4.953155 3.763722 2.421258 30 C 5.124020 4.129924 3.771595 2.484610 1.400184 31 C 8.829333 7.726951 6.624584 5.707197 4.232345 32 H 6.324210 7.341399 9.051950 9.477346 10.910692 33 H 4.998288 6.448928 8.781620 8.594243 9.768833 34 H 2.970099 3.079345 4.282572 4.706848 6.058662 35 H 4.837276 5.239372 6.648684 6.261101 6.979172 36 H 1.085567 2.128806 4.482898 3.905454 4.935763 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291630 4.839805 2.726313 2.734085 2.161074 39 H 8.226946 6.869238 5.072844 4.655651 3.406704 40 H 6.948311 6.154774 5.896347 4.634406 3.406192 41 H 4.465009 3.728542 4.034514 2.672443 2.145048 42 H 2.753040 4.145749 6.481581 6.199493 7.340945 43 H 3.075687 4.099443 6.078716 6.108565 7.375714 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250784 13.642163 12.773134 11.395628 33 H 11.045997 12.168947 12.156561 11.015741 9.766492 34 H 6.992555 8.273445 8.721571 8.003345 6.670856 35 H 8.112566 8.971647 8.841844 7.823235 6.825724 36 H 6.254495 7.317531 7.301002 6.214587 4.925016 37 H 2.915607 4.249231 5.284291 5.308995 4.310463 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599221 9.712133 9.736582 8.651634 7.385966 43 H 8.464751 9.675940 9.927448 9.023850 7.714097 31 32 33 34 35 31 C 0.000000 32 H 15.057692 0.000000 33 H 13.447749 4.164686 0.000000 34 H 10.120241 5.568094 6.084484 0.000000 35 H 9.972337 8.027484 6.989945 4.185319 0.000000 36 H 8.619999 6.894586 4.867183 3.980561 5.076004 37 H 6.627177 9.741464 9.759452 4.971497 7.439475 38 H 4.588163 11.771709 11.254476 6.884082 8.488896 39 H 2.671707 14.061523 13.147387 9.059975 9.897111 40 H 2.672988 13.255544 11.202647 8.618617 7.984088 41 H 4.603759 10.770576 8.884722 6.262381 6.127549 42 H 11.043850 5.193271 2.569259 4.791073 6.209948 43 H 11.286491 4.795486 3.539422 4.764885 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604185 2.256728 0.000000 39 H 8.317335 4.704449 2.463047 0.000000 40 H 6.537928 6.330774 4.956913 4.297224 0.000000 41 H 4.120635 4.780241 4.292873 4.957262 2.486895 42 H 2.494096 7.490630 8.827296 10.679394 8.919867 43 H 3.224977 6.962233 8.493991 10.543541 9.465093 41 42 43 41 H 0.000000 42 H 6.569522 0.000000 43 H 7.090008 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253057 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4342658239 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000006 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2330 1844. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1773 1313. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001836 -0.000000498 0.000000159 2 9 -0.000000743 -0.000002794 0.000000369 3 9 -0.000002038 0.000001243 -0.000000283 4 8 0.000001333 0.000000678 -0.000000035 5 1 0.000001420 0.000000769 -0.000000020 6 7 -0.000000608 0.000002178 -0.000000458 7 7 0.000000802 0.000001632 -0.000000198 8 7 -0.000000106 0.000002049 -0.000000258 9 7 0.000000180 -0.000000059 0.000000115 10 7 -0.000000402 -0.000001632 0.000000238 11 6 0.000000438 0.000001828 -0.000000297 12 6 -0.000000832 0.000002498 -0.000000414 13 6 0.000000024 0.000002137 -0.000000294 14 6 0.000000260 0.000001026 -0.000000141 15 6 -0.000000686 0.000000122 -0.000000123 16 6 -0.000000123 -0.000001013 0.000000174 17 6 -0.000000934 -0.000001789 0.000000234 18 6 -0.000002197 -0.000001637 0.000000137 19 6 -0.000002406 -0.000000432 -0.000000076 20 6 -0.000001681 0.000000140 -0.000000097 21 6 -0.000000011 0.000000703 -0.000000154 22 6 0.000000561 0.000000115 0.000000007 23 6 0.000001868 -0.000000881 0.000000308 24 6 0.000000966 -0.000000538 0.000000143 25 6 0.000000665 -0.000000856 0.000000157 26 6 0.000001479 -0.000001247 0.000000163 27 6 0.000001128 -0.000001666 0.000000217 28 6 0.000000127 -0.000001221 0.000000168 29 6 -0.000000556 -0.000000710 -0.000000040 30 6 -0.000000352 -0.000000644 0.000000024 31 6 -0.000000194 -0.000001393 0.000000374 32 1 0.000000876 0.000001485 -0.000000134 33 1 -0.000001545 0.000002889 -0.000000523 34 1 0.000000618 -0.000001137 0.000000209 35 1 -0.000002606 -0.000002213 0.000000198 36 1 -0.000000683 0.000001183 -0.000000218 37 1 0.000002584 -0.000001334 0.000000324 38 1 0.000002240 -0.000001414 0.000000360 39 1 0.000001724 -0.000001841 0.000000409 40 1 -0.000001439 -0.000000576 0.000000040 41 1 -0.000000956 -0.000000235 0.000000032 42 1 -0.000000716 0.000002412 -0.000000427 43 1 0.000000685 0.000002675 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002889 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000038 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 43 DE= -3.59D-11 DEPred=-2.47D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00109 0.00216 0.00268 0.01040 0.01118 Eigenvalues --- 0.01321 0.01558 0.01641 0.01721 0.01805 Eigenvalues --- 0.01865 0.01886 0.01988 0.02064 0.02090 Eigenvalues --- 0.02132 0.02147 0.02159 0.02188 0.02204 Eigenvalues --- 0.02216 0.02248 0.02263 0.02406 0.02448 Eigenvalues --- 0.02504 0.02528 0.02605 0.02652 0.02896 Eigenvalues --- 0.03329 0.03406 0.04937 0.05462 0.05817 Eigenvalues --- 0.05896 0.06468 0.06553 0.07380 0.07490 Eigenvalues --- 0.08156 0.09169 0.09447 0.10304 0.11830 Eigenvalues --- 0.13063 0.13886 0.15775 0.15907 0.15985 Eigenvalues --- 0.15991 0.16004 0.16008 0.16091 0.16114 Eigenvalues --- 0.16568 0.17161 0.18090 0.20714 0.21446 Eigenvalues --- 0.21997 0.22131 0.22791 0.22968 0.23416 Eigenvalues --- 0.23818 0.24204 0.24249 0.24582 0.24882 Eigenvalues --- 0.25129 0.25187 0.25980 0.27273 0.28814 Eigenvalues --- 0.29433 0.29869 0.30868 0.31548 0.32967 Eigenvalues --- 0.33302 0.33626 0.34357 0.34390 0.34982 Eigenvalues --- 0.35087 0.35176 0.35256 0.35395 0.35422 Eigenvalues --- 0.35466 0.35526 0.35695 0.35880 0.35911 Eigenvalues --- 0.36180 0.36563 0.37686 0.40570 0.41845 Eigenvalues --- 0.42521 0.43047 0.45763 0.45823 0.46284 Eigenvalues --- 0.46949 0.47741 0.48222 0.49077 0.49479 Eigenvalues --- 0.51207 0.51558 0.52444 0.53131 0.53856 Eigenvalues --- 0.54697 0.56342 0.57047 0.59432 0.60747 Eigenvalues --- 0.65101 0.66518 1.29962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.93906523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08569241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58506 -0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27738 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 -0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10515 -0.00000 0.00000 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2.18236 0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 0.00000 0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 -0.00000 0.00000 -0.00000 -0.00000 1.99360 A50 2.19265 0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93318 A53 2.10219 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A54 2.24781 0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A57 2.20974 -0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 -0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 -0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D4 3.12432 -0.00000 0.00000 0.00000 0.00000 3.12432 D5 -0.87221 0.00000 0.00000 0.00001 0.00001 -0.87220 D6 1.68098 0.00000 0.00000 0.00001 0.00001 1.68099 D7 2.90136 0.00000 0.00000 0.00001 0.00001 2.90137 D8 -0.00777 0.00000 0.00000 -0.00000 -0.00000 -0.00777 D9 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D10 0.00722 -0.00000 0.00000 0.00000 0.00000 0.00722 D11 -3.12391 -0.00000 0.00000 -0.00000 -0.00000 -3.12391 D12 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D13 3.13386 0.00000 0.00000 -0.00000 -0.00000 3.13385 D14 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 -0.00000 0.00000 -0.00000 -0.00000 -3.13665 D16 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D17 3.12694 -0.00000 0.00000 0.00000 0.00000 3.12694 D18 -3.13769 -0.00000 0.00000 0.00000 0.00000 -3.13768 D19 -0.00604 -0.00000 0.00000 0.00000 0.00000 -0.00604 D20 -0.86290 -0.00000 0.00000 -0.00001 -0.00001 -0.86291 D21 -3.01220 -0.00000 0.00000 -0.00001 -0.00001 -3.01220 D22 1.19221 -0.00000 0.00000 -0.00001 -0.00001 1.19220 D23 2.26931 -0.00000 0.00000 -0.00001 -0.00001 2.26930 D24 0.12001 -0.00000 0.00000 -0.00001 -0.00001 0.12000 D25 -1.95876 -0.00000 0.00000 -0.00001 -0.00001 -1.95878 D26 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D27 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D28 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00362 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.18934 0.00000 0.00000 -0.00001 -0.00001 1.18934 D31 -1.32372 -0.00000 0.00000 -0.00001 -0.00001 -1.32373 D32 -2.62643 -0.00000 0.00000 -0.00001 -0.00001 -2.62644 D33 -2.98733 -0.00000 0.00000 -0.00000 -0.00000 -2.98733 D34 0.78280 -0.00000 0.00000 -0.00001 -0.00001 0.78279 D35 -0.51991 -0.00000 0.00000 -0.00001 -0.00001 -0.51992 D36 -0.88287 -0.00000 0.00000 -0.00001 -0.00001 -0.88287 D37 2.88726 -0.00000 0.00000 -0.00001 -0.00001 2.88725 D38 1.58454 -0.00000 0.00000 -0.00001 -0.00001 1.58454 D39 -0.04596 0.00000 0.00000 0.00000 0.00000 -0.04596 D40 -2.56341 0.00000 0.00000 0.00000 0.00000 -2.56341 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38610 -0.00000 0.00000 0.00000 0.00000 -2.38610 D46 0.20133 -0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 0.00000 0.00000 -0.00000 -0.00000 -2.89083 D48 0.26531 0.00000 0.00000 -0.00000 -0.00000 0.26531 D49 -0.30398 -0.00000 0.00000 -0.00000 -0.00000 -0.30399 D50 2.85215 -0.00000 0.00000 -0.00000 -0.00000 2.85215 D51 2.26905 0.00000 0.00000 -0.00000 -0.00000 2.26904 D52 -0.85800 0.00000 0.00000 -0.00000 -0.00000 -0.85801 D53 0.10421 0.00000 0.00000 0.00001 0.00001 0.10422 D54 3.08565 0.00000 0.00000 0.00000 0.00000 3.08566 D55 -2.44255 -0.00000 0.00000 0.00001 0.00001 -2.44255 D56 0.53889 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 -0.00000 0.00000 0.00001 0.00001 1.27787 D58 -2.02388 -0.00000 0.00000 0.00000 0.00000 -2.02388 D59 -0.19088 -0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20459 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51686 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71970 0.00000 0.00000 -0.00000 -0.00000 2.71970 D74 -0.25449 0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14573 -0.00000 0.00000 -0.00001 -0.00001 -0.14574 D76 2.98316 -0.00000 0.00000 -0.00001 -0.00001 2.98316 D77 1.17052 -0.00000 0.00000 -0.00001 -0.00001 1.17051 D78 -1.98378 -0.00000 0.00000 -0.00001 -0.00001 -1.98378 D79 -2.75771 -0.00000 0.00000 -0.00001 -0.00001 -2.75771 D80 0.37118 -0.00000 0.00000 -0.00000 -0.00000 0.37118 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D84 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D85 -3.00627 -0.00000 0.00000 -0.00003 -0.00003 -3.00630 D86 0.13600 -0.00000 0.00000 -0.00003 -0.00003 0.13597 D87 0.14404 -0.00000 0.00000 -0.00004 -0.00004 0.14400 D88 -2.99687 -0.00000 0.00000 -0.00003 -0.00003 -2.99691 D89 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01859 -0.00000 0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00000 -0.00000 -3.12368 D93 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.133607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578312 5.333686 7.261291 2 9 0 -1.127529 7.968428 3.817403 3 9 0 3.875549 9.622289 3.827595 4 8 0 3.099159 5.642128 4.899181 5 1 0 3.278979 5.389134 3.971805 6 7 0 5.299222 7.394275 0.962005 7 7 0 4.424411 5.993415 2.492957 8 7 0 4.969139 7.070872 3.098488 9 7 0 2.035433 7.549771 8.474666 10 7 0 -0.329079 9.373846 15.482058 11 6 0 4.644385 6.235741 1.212893 12 6 0 5.481501 7.894438 2.169877 13 6 0 4.924529 7.192424 4.546631 14 6 0 3.516937 6.947949 5.055009 15 6 0 2.405354 8.022706 4.909227 16 6 0 1.045685 7.535063 4.562271 17 6 0 0.101530 8.395006 4.137206 18 6 0 0.338404 9.827040 4.264427 19 6 0 1.627493 10.192305 4.201374 20 6 0 2.655263 9.363443 4.345382 21 6 0 3.040028 7.600913 6.286241 22 6 0 2.257427 6.937842 7.349616 23 6 0 0.953171 5.546249 8.843931 24 6 0 1.296774 6.773819 9.340233 25 6 0 0.946972 7.315624 10.666764 26 6 0 0.339243 6.516352 11.643364 27 6 0 0.007373 7.041425 12.881998 28 6 0 0.286500 8.384013 13.162372 29 6 0 0.898730 9.190786 12.197756 30 6 0 1.225303 8.656052 10.960534 31 6 0 -0.054491 8.932866 14.447552 32 1 0 4.320401 5.552440 0.441578 33 1 0 5.958791 8.830819 2.419588 34 1 0 0.815537 6.482144 4.667141 35 1 0 -0.478176 10.461968 4.602254 36 1 0 3.661843 8.394653 6.688458 37 1 0 0.371214 4.766006 9.311839 38 1 0 0.130217 5.471122 11.441982 39 1 0 -0.461979 6.420109 13.636367 40 1 0 1.113213 10.229570 12.422733 41 1 0 1.699629 9.270367 10.204469 42 1 0 5.293327 8.179821 4.814261 43 1 0 5.569276 6.427083 4.988221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111145 0.000000 3 F 5.954804 5.269360 0.000000 4 O 2.826248 4.944371 4.194373 0.000000 5 H 3.703520 5.108220 4.277418 0.977941 0.000000 6 N 7.600803 7.055924 3.899037 4.838558 4.142568 7 N 5.592185 6.039774 3.905283 2.769405 1.965747 8 N 5.643089 6.204176 2.870063 2.963212 2.539206 9 N 2.567542 5.645325 5.410789 4.189834 5.146895 10 N 9.356391 11.776116 12.392221 11.733535 12.703620 11 C 6.840879 6.565110 4.347009 4.040893 3.192596 12 C 6.907593 6.811688 2.883155 4.265859 3.791385 13 C 4.692702 6.145027 2.742557 2.420678 2.508010 14 C 3.351387 4.913665 2.964329 1.379851 1.913076 15 C 3.667020 3.698146 2.426947 2.479641 2.928769 16 C 3.523417 2.337839 3.592269 2.813088 3.152977 17 C 4.616544 1.339712 3.980616 4.140618 4.377078 18 C 5.541552 2.408989 3.569894 5.053530 5.331756 19 C 5.742099 3.561349 2.349124 4.832892 5.084345 20 C 5.089331 4.066244 1.350631 3.788393 4.040262 21 C 2.868389 4.857855 3.290745 2.400890 3.210246 22 C 1.744223 4.999656 4.714786 2.896898 3.853787 23 C 1.714856 5.955018 7.093520 4.491715 5.401081 24 C 2.544650 6.148657 6.719602 4.924658 5.887827 25 C 3.990478 7.186338 7.789192 6.379461 7.346571 26 C 4.704950 8.093553 9.123516 7.339306 8.292496 27 C 6.080836 9.182277 10.178697 8.674246 9.634574 28 C 6.767276 9.460477 10.077334 9.149279 10.118831 29 C 6.301408 8.708053 8.894226 8.408571 9.369334 30 C 4.984690 7.552017 7.670479 7.023893 7.983275 31 C 8.201371 10.727610 11.344779 10.580447 11.550383 32 H 7.353597 6.849316 5.312879 4.622737 3.684254 33 H 7.406796 7.274168 2.636058 4.949103 4.629899 34 H 2.937754 2.589710 4.464194 2.444259 2.783292 35 H 6.131794 2.693584 4.501120 6.009688 6.344078 36 H 3.746833 5.600241 3.120465 3.330843 4.069390 37 H 2.446240 6.533801 8.120393 5.261257 6.112230 38 H 4.426516 8.121124 9.446618 7.186940 8.107094 39 H 6.781201 9.962545 11.192861 9.467068 10.414482 40 H 7.129269 9.175259 9.048518 9.032853 9.976901 41 H 4.916754 7.105102 6.747074 6.577909 7.510288 42 H 5.281077 6.501215 2.250404 3.355811 3.543341 43 H 4.721245 6.970921 3.798040 2.593368 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350671 0.000000 9 N 8.192470 6.626485 6.143229 0.000000 10 N 15.698038 14.238670 13.664831 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827302 15.433474 12 C 1.319978 2.199025 1.342794 7.193369 14.600194 13 C 3.609803 2.430086 1.453920 4.889175 12.326499 14 C 4.486471 2.880756 2.439666 3.775063 11.375420 15 C 4.934568 3.746062 3.279902 3.615642 11.003975 16 C 5.574433 4.251414 4.213267 4.035673 11.158533 17 C 6.172468 5.211381 5.150328 4.823688 11.395141 18 C 6.436928 5.876244 5.513581 5.078580 11.246607 19 C 5.639510 5.326548 4.703859 5.040876 11.478323 20 C 4.723915 4.233019 3.487785 4.552426 11.529612 21 C 5.787413 4.346213 3.763533 2.408533 9.952750 22 C 7.089599 5.401379 5.044121 1.299799 8.874726 23 C 9.188477 7.251505 7.173742 2.306892 7.769132 24 C 9.305872 7.568112 7.248026 1.377289 6.864806 25 C 10.636287 8.980643 8.574178 2.458631 5.389957 26 C 11.809469 10.034540 9.734389 3.739740 4.831925 27 C 13.046624 11.337580 10.969824 4.878116 3.509089 28 C 13.227089 11.690751 11.177351 5.072406 2.596085 29 C 12.199749 10.809104 10.191120 4.224502 3.511078 30 C 10.870118 9.435242 8.851037 2.838962 4.834823 31 C 14.590732 13.100125 12.550104 6.477353 1.157612 32 H 2.149719 2.100818 3.128206 8.587253 16.199903 33 H 2.150171 3.226541 2.130194 7.327878 14.507250 34 H 5.887567 4.241451 4.478804 4.138263 11.253200 35 H 7.486019 6.960780 6.590454 5.458452 10.935098 36 H 6.039373 4.893841 4.043427 2.559214 9.706374 37 H 10.045535 8.026960 8.065919 3.349602 7.732672 38 H 11.842594 9.939715 9.776924 4.093359 5.635994 39 H 13.956356 12.175157 11.872970 5.844344 3.485514 40 H 12.526366 11.292010 10.572940 4.859942 3.488831 41 H 10.094549 8.810804 8.125419 2.462810 5.655026 42 H 3.931538 3.305123 2.068512 4.940587 12.117716 43 H 4.149555 2.779411 2.084639 5.089575 12.393330 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066969 3.616537 1.516420 0.000000 15 C 4.676472 4.121065 2.677141 1.553053 0.000000 16 C 5.084998 5.052639 3.893979 2.587389 1.485555 17 C 5.818209 5.750221 4.987499 3.821170 2.458094 18 C 6.383632 5.879927 5.296544 4.360878 2.818451 19 C 5.804055 4.925500 4.470898 3.850265 2.411075 20 C 4.853001 3.857256 3.146965 2.660952 1.475788 21 C 5.493316 4.794936 2.597008 1.473003 1.573813 22 C 6.621924 6.175713 3.877495 2.617573 2.674754 23 C 8.504892 8.400165 6.078516 4.784724 4.870684 24 C 8.806230 8.377454 6.026147 4.829347 4.735238 25 C 10.208462 9.648527 7.300148 6.183179 5.981310 26 C 11.287502 10.866872 8.476174 7.327376 7.203229 27 C 12.582489 12.059986 9.678820 8.578318 8.383215 28 C 12.899468 12.168100 9.857088 8.844622 8.528451 29 C 11.976203 11.101382 8.873569 7.931215 7.533723 30 C 10.609644 9.796476 7.547492 6.560826 6.197738 31 C 14.300703 13.508029 11.218200 10.242796 9.892364 32 H 1.080182 3.133708 4.461612 4.886384 5.452478 33 H 3.149318 1.080264 2.877212 4.056266 4.413419 34 H 5.162618 5.477420 4.171671 2.768570 2.226984 35 H 7.455830 6.930110 6.315238 5.339873 3.789324 36 H 5.967252 4.896830 2.761730 2.186803 2.209699 37 H 9.274321 9.322540 7.023346 5.725124 5.841816 38 H 11.206989 10.976367 8.572874 7.378639 7.373175 39 H 13.433229 12.999193 10.594066 9.473653 9.324853 40 H 12.412911 11.386652 9.261931 8.416073 7.936790 41 H 9.936246 8.986124 6.835858 5.934069 5.485826 42 H 4.143721 2.666388 1.087470 2.175093 2.893803 43 H 3.891675 3.178663 1.093822 2.118456 3.544383 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417047 1.457057 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445558 2.739117 2.364173 1.328180 0.000000 21 C 2.637009 3.726085 4.042542 3.613481 2.649809 22 C 3.097464 4.134102 4.642037 4.571628 3.881653 23 C 4.721923 5.567223 6.298807 6.602567 6.140442 24 C 4.844735 5.579278 6.000370 6.180882 5.787934 25 C 6.109234 6.671954 6.904164 7.109126 6.860881 26 C 7.188791 7.741334 8.087605 8.399728 8.168868 27 C 8.398788 8.849431 9.062658 9.375824 9.234549 28 C 8.675184 9.027068 9.014346 9.239463 9.182027 29 C 7.814324 8.138874 7.978502 8.091741 8.048291 30 C 6.498204 6.920175 6.855338 6.943204 6.804809 31 C 10.044055 10.325545 10.229856 10.459418 10.468142 32 H 5.624470 6.287823 6.981595 6.551043 5.704044 33 H 5.514406 6.119448 5.998719 4.877350 3.860785 34 H 1.082869 2.109426 3.402670 3.826422 3.433658 35 H 3.300080 2.196511 1.088147 2.160385 3.330343 36 H 3.479059 4.380036 4.355790 3.681809 2.727959 37 H 5.539042 6.326072 7.147832 7.559088 7.142758 38 H 7.240743 7.868270 8.398491 8.772560 8.478664 39 H 9.265819 9.718633 10.004052 10.373739 10.232439 40 H 8.309741 8.546291 8.204896 8.237513 8.268717 41 H 5.939135 6.334971 6.119388 6.073905 5.937238 42 H 4.303681 5.240178 5.250420 4.226590 2.929196 43 H 4.676743 5.873090 6.280573 5.507602 4.186516 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863256 3.586570 2.540364 1.474992 0.000000 26 C 6.096661 4.721584 3.025696 2.507502 1.400684 27 C 7.281074 5.973335 4.408637 3.778660 2.421837 28 C 7.448243 6.305878 5.210210 4.268738 2.793874 29 C 6.485280 5.516002 4.953157 3.763723 2.421259 30 C 5.124018 4.129922 3.771597 2.484610 1.400184 31 C 8.829334 7.726952 6.624586 5.707198 4.232346 32 H 6.324214 7.341402 9.051950 9.477349 10.910695 33 H 4.998285 6.448925 8.781618 8.594241 9.768831 34 H 2.970099 3.079347 4.282571 4.706851 6.058666 35 H 4.837273 5.239369 6.648674 6.261097 6.979169 36 H 1.085567 2.128805 4.482898 3.905453 4.935762 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291635 4.839809 2.726310 2.734086 2.161074 39 H 8.226950 6.869240 5.072842 4.655652 3.406704 40 H 6.948308 6.154772 5.896350 4.634406 3.406192 41 H 4.465003 3.728539 4.034517 2.672443 2.145048 42 H 2.753038 4.145748 6.481581 6.199492 7.340942 43 H 3.075683 4.099439 6.078716 6.108560 7.375707 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456977 3.724754 32 H 11.927227 13.250786 13.642168 12.773140 11.395634 33 H 11.046000 12.168949 12.156558 11.015733 9.766484 34 H 6.992546 8.273439 8.721578 8.003363 6.670875 35 H 8.112539 8.971624 8.841846 7.823262 6.825753 36 H 6.254500 7.317535 7.301001 6.214579 4.925007 37 H 2.915604 4.249229 5.284293 5.308999 4.310467 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405551 3.873815 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392000 3.873122 3.395842 2.149643 1.083514 42 H 8.599228 9.712139 9.736578 8.651620 7.385952 43 H 8.464758 9.675944 9.927438 9.023827 7.714073 31 32 33 34 35 31 C 0.000000 32 H 15.057698 0.000000 33 H 13.447747 4.164687 0.000000 34 H 10.120248 5.568106 6.084475 0.000000 35 H 9.972340 8.027517 6.989937 4.185320 0.000000 36 H 8.619997 6.894591 4.867182 3.980562 5.076002 37 H 6.627179 9.741462 9.759449 4.971495 7.439465 38 H 4.588163 11.771709 11.254485 6.884061 8.488849 39 H 2.671707 14.061524 13.147393 9.059961 9.897074 40 H 2.672989 13.255552 11.202635 8.618643 7.984135 41 H 4.603759 10.770584 8.884708 6.262412 6.127606 42 H 11.043846 5.193272 2.569260 4.791071 6.209943 43 H 11.286480 4.795483 3.539427 4.764888 7.280174 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604196 2.256718 0.000000 39 H 8.317342 4.704446 2.463047 0.000000 40 H 6.537916 6.330779 4.956913 4.297224 0.000000 41 H 4.120618 4.780245 4.292873 4.957262 2.486895 42 H 2.494094 7.490630 8.827312 10.679405 8.919847 43 H 3.224971 6.962233 8.494012 10.543553 9.465060 41 42 43 41 H 0.000000 42 H 6.569498 0.000000 43 H 7.089970 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253051 0.0636595 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4338264096 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000016 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2694 2498. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1852 690. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001903 -0.000000323 0.000000164 2 9 -0.000000674 -0.000002819 0.000000351 3 9 -0.000002016 0.000001161 -0.000000215 4 8 0.000001225 0.000000579 0.000000335 5 1 0.000001489 0.000000730 -0.000000388 6 7 -0.000000471 0.000002321 -0.000000240 7 7 0.000000636 0.000001627 -0.000000011 8 7 -0.000000329 0.000001919 -0.000000714 9 7 0.000000225 -0.000000014 -0.000000273 10 7 -0.000000377 -0.000001696 0.000000135 11 6 0.000000391 0.000001820 -0.000000175 12 6 -0.000000662 0.000002613 -0.000000357 13 6 0.000000149 0.000002055 -0.000000210 14 6 0.000000558 0.000001249 -0.000000176 15 6 -0.000000663 -0.000000037 -0.000000063 16 6 -0.000000386 -0.000001090 0.000000103 17 6 -0.000001009 -0.000001314 0.000000219 18 6 -0.000002209 -0.000002019 0.000000122 19 6 -0.000002539 -0.000000558 -0.000000057 20 6 -0.000001549 0.000000508 -0.000000230 21 6 -0.000000070 0.000000587 0.000000212 22 6 0.000000532 0.000000150 -0.000000042 23 6 0.000001821 -0.000000971 0.000000329 24 6 0.000000973 -0.000000725 0.000000088 25 6 0.000000672 -0.000000802 0.000000228 26 6 0.000001321 -0.000001279 0.000000520 27 6 0.000001248 -0.000001457 0.000000245 28 6 0.000000122 -0.000001347 0.000000069 29 6 -0.000000708 -0.000000832 0.000000098 30 6 -0.000000343 -0.000000354 0.000000178 31 6 -0.000000134 -0.000001405 0.000000205 32 1 0.000000854 0.000001489 -0.000000213 33 1 -0.000001605 0.000002778 -0.000000615 34 1 0.000000643 -0.000001205 0.000000242 35 1 -0.000002540 -0.000002180 0.000000221 36 1 -0.000000649 0.000001209 -0.000000309 37 1 0.000002568 -0.000001376 0.000000333 38 1 0.000002291 -0.000001486 0.000000352 39 1 0.000001810 -0.000001838 0.000000339 40 1 -0.000001475 -0.000000594 -0.000000021 41 1 -0.000000996 -0.000000207 -0.000000005 42 1 -0.000000681 0.000002445 -0.000000461 43 1 0.000000654 0.000002688 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002819 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 0.000000354 RMS 0.000000083 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 44 DE= 4.18D-11 DEPred=-9.13D-12 R=-4.58D+00 Trust test=-4.58D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00079 0.00251 0.00384 0.01051 0.01123 Eigenvalues --- 0.01266 0.01571 0.01641 0.01719 0.01805 Eigenvalues --- 0.01860 0.01890 0.01983 0.02054 0.02090 Eigenvalues --- 0.02132 0.02146 0.02160 0.02188 0.02204 Eigenvalues --- 0.02215 0.02248 0.02270 0.02408 0.02463 Eigenvalues --- 0.02506 0.02526 0.02603 0.02651 0.02899 Eigenvalues --- 0.03347 0.03377 0.04916 0.05435 0.05815 Eigenvalues --- 0.05907 0.06395 0.06566 0.07377 0.07526 Eigenvalues --- 0.08175 0.09055 0.09315 0.09897 0.11898 Eigenvalues --- 0.13127 0.13976 0.15771 0.15908 0.15985 Eigenvalues --- 0.15992 0.16003 0.16008 0.16080 0.16091 Eigenvalues --- 0.16540 0.17133 0.18143 0.20709 0.21514 Eigenvalues --- 0.21981 0.22102 0.22833 0.22965 0.23415 Eigenvalues --- 0.23812 0.24192 0.24262 0.24579 0.24908 Eigenvalues --- 0.25108 0.25250 0.25979 0.27374 0.28617 Eigenvalues --- 0.29299 0.29836 0.30801 0.31491 0.32760 Eigenvalues --- 0.33308 0.33463 0.34350 0.34485 0.35001 Eigenvalues --- 0.35095 0.35177 0.35258 0.35394 0.35426 Eigenvalues --- 0.35469 0.35535 0.35690 0.35881 0.35915 Eigenvalues --- 0.36207 0.36486 0.37555 0.40448 0.41916 Eigenvalues --- 0.42498 0.43160 0.45801 0.45863 0.46334 Eigenvalues --- 0.46884 0.47819 0.48196 0.49074 0.49414 Eigenvalues --- 0.51222 0.51534 0.52121 0.53185 0.53874 Eigenvalues --- 0.54760 0.56280 0.56904 0.59412 0.60426 Eigenvalues --- 0.65021 0.66561 1.29894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.12170282D-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: 0.32615 0.67385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 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0.00000 2.50990 R32 2.79200 -0.00000 -0.00000 0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 -0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 -0.00000 0.00000 0.00000 2.58507 R35 2.04090 0.00000 0.00000 -0.00000 0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 0.00000 0.00000 -0.00000 0.00000 2.04994 R41 2.64498 -0.00000 -0.00000 0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 -0.00000 0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 0.00000 1.79405 A4 1.79353 -0.00000 -0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27738 -0.00000 -0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 0.00000 -0.00000 0.00000 -0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 -0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 -0.00000 -0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 -0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 -0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 0.00000 -0.00000 0.00000 1.91352 A21 1.97768 -0.00000 -0.00000 -0.00000 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3.14093 A77 3.14172 -0.00000 0.00000 -0.00000 0.00000 3.14172 D1 0.01120 -0.00000 -0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D3 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12432 0.00000 -0.00000 0.00000 -0.00000 3.12432 D5 -0.87220 0.00000 -0.00001 -0.00000 -0.00001 -0.87221 D6 1.68099 -0.00000 -0.00001 -0.00000 -0.00001 1.68098 D7 2.90137 -0.00000 -0.00001 -0.00000 -0.00001 2.90136 D8 -0.00777 -0.00000 0.00000 -0.00000 -0.00000 -0.00777 D9 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D10 0.00722 0.00000 -0.00000 0.00000 -0.00000 0.00722 D11 -3.12391 0.00000 0.00000 0.00000 0.00000 -3.12391 D12 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D13 3.13385 -0.00000 0.00000 0.00000 0.00000 3.13386 D14 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D15 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 -0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 -0.00000 -0.00000 -0.00000 -0.00000 3.12694 D18 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0.01859 D91 0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12368 D93 3.13488 -0.00000 -0.00000 0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.745438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578314 5.333682 7.261294 2 9 0 -1.127522 7.968438 3.817400 3 9 0 3.875563 9.622286 3.827607 4 8 0 3.099156 5.642124 4.899181 5 1 0 3.278968 5.389134 3.971802 6 7 0 5.299220 7.394280 0.962006 7 7 0 4.424391 5.993423 2.492950 8 7 0 4.969134 7.070869 3.098487 9 7 0 2.035431 7.549770 8.474666 10 7 0 -0.329087 9.373850 15.482055 11 6 0 4.644367 6.235754 1.212887 12 6 0 5.481508 7.894433 2.169880 13 6 0 4.924530 7.192413 4.546631 14 6 0 3.516939 6.947943 5.055011 15 6 0 2.405359 8.022705 4.909231 16 6 0 1.045689 7.535066 4.562272 17 6 0 0.101537 8.395013 4.137205 18 6 0 0.338416 9.827045 4.264427 19 6 0 1.627506 10.192307 4.201376 20 6 0 2.655274 9.363442 4.345388 21 6 0 3.040032 7.600908 6.286244 22 6 0 2.257428 6.937839 7.349617 23 6 0 0.953172 5.546246 8.843933 24 6 0 1.296773 6.773817 9.340233 25 6 0 0.946970 7.315624 10.666764 26 6 0 0.339267 6.516345 11.643374 27 6 0 0.007395 7.041419 12.882007 28 6 0 0.286495 8.384015 13.162369 29 6 0 0.898699 9.190795 12.197743 30 6 0 1.225274 8.656060 10.960523 31 6 0 -0.054497 8.932869 14.447549 32 1 0 4.320372 5.552462 0.441568 33 1 0 5.958810 8.830806 2.419596 34 1 0 0.815536 6.482149 4.667144 35 1 0 -0.478162 10.461977 4.602253 36 1 0 3.661850 8.394645 6.688460 37 1 0 0.371213 4.766004 9.311841 38 1 0 0.130265 5.471108 11.442001 39 1 0 -0.461936 6.420097 13.636384 40 1 0 1.113161 10.229586 12.422711 41 1 0 1.699580 9.270381 10.204450 42 1 0 5.293336 8.179806 4.814264 43 1 0 5.569273 6.427066 4.988215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111154 0.000000 3 F 5.954803 5.269362 0.000000 4 O 2.826247 4.944370 4.194373 0.000000 5 H 3.703520 5.108210 4.277417 0.977941 0.000000 6 N 7.600805 7.055916 3.899036 4.838562 4.142572 7 N 5.592183 6.039751 3.905274 2.769405 1.965747 8 N 5.643088 6.204166 2.870059 2.963213 2.539207 9 N 2.567542 5.645324 5.410782 4.189835 5.146894 10 N 9.356390 11.776113 12.392213 11.733534 12.703619 11 C 6.840880 6.565088 4.347001 4.040895 3.192599 12 C 6.907595 6.811687 2.883157 4.265862 3.791389 13 C 4.692701 6.145025 2.742555 2.420677 2.508011 14 C 3.351387 4.913665 2.964327 1.379851 1.913076 15 C 3.667022 3.698146 2.426946 2.479641 2.928765 16 C 3.523422 2.337839 3.592270 2.813088 3.152970 17 C 4.616551 1.339712 3.980618 4.140618 4.377069 18 C 5.541559 2.408988 3.569895 5.053529 5.331747 19 C 5.742104 3.561350 2.349125 4.832892 5.084339 20 C 5.089334 4.066245 1.350631 3.788393 4.040258 21 C 2.868389 4.857857 3.290741 2.400890 3.210245 22 C 1.744223 4.999658 4.714782 2.896898 3.853786 23 C 1.714856 5.955026 7.093518 4.491716 5.401081 24 C 2.544650 6.148659 6.719596 4.924658 5.887827 25 C 3.990478 7.186339 7.789185 6.379461 7.346571 26 C 4.704950 8.093572 9.123512 7.339304 8.292494 27 C 6.080836 9.182293 10.178691 8.674245 9.634573 28 C 6.767275 9.460475 10.077326 9.149279 10.118830 29 C 6.301407 8.708035 8.894217 8.408572 9.369334 30 C 4.984689 7.551998 7.670470 7.023895 7.983275 31 C 8.201370 10.727608 11.344771 10.580447 11.550382 32 H 7.353598 6.849287 5.312869 4.622739 3.684257 33 H 7.406799 7.274176 2.636068 4.949107 4.629903 34 H 2.937758 2.589710 4.464196 2.444259 2.783286 35 H 6.131803 2.693584 4.501120 6.009688 6.344070 36 H 3.746833 5.600243 3.120458 3.330843 4.069390 37 H 2.446241 6.533810 8.120392 5.261257 6.112229 38 H 4.426516 8.121159 9.446615 7.186936 8.107091 39 H 6.781202 9.962571 11.192856 9.467066 10.414480 40 H 7.129269 9.175229 9.048508 9.032856 9.976902 41 H 4.916754 7.105066 6.747063 6.577912 7.510289 42 H 5.281077 6.501218 2.250404 3.355811 3.543342 43 H 4.721243 6.970918 3.798038 2.593365 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626482 6.143229 0.000000 10 N 15.698036 14.238668 13.664831 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827299 15.433471 12 C 1.319978 2.199025 1.342794 7.193370 14.600194 13 C 3.609803 2.430086 1.453920 4.889178 12.326502 14 C 4.486472 2.880752 2.439665 3.775063 11.375420 15 C 4.934565 3.746049 3.279897 3.615639 11.003972 16 C 5.574430 4.251398 4.213261 4.035670 11.158529 17 C 6.172460 5.211359 5.150319 4.823686 11.395138 18 C 6.436917 5.876221 5.513571 5.078579 11.246605 19 C 5.639499 5.326528 4.703851 5.040875 11.478321 20 C 4.723909 4.233004 3.487778 4.552423 11.529608 21 C 5.787412 4.346209 3.763531 2.408533 9.952749 22 C 7.089599 5.401376 5.044121 1.299799 8.874725 23 C 9.188479 7.251504 7.173742 2.306892 7.769131 24 C 9.305872 7.568110 7.248025 1.377289 6.864805 25 C 10.636287 8.980640 8.574178 2.458631 5.389957 26 C 11.809468 10.034537 9.734385 3.739739 4.831925 27 C 13.046622 11.337577 10.969822 4.878115 3.509088 28 C 13.227088 11.690749 11.177351 5.072406 2.596085 29 C 12.199748 10.809103 10.191124 4.224504 3.511077 30 C 10.870118 9.435240 8.851041 2.838964 4.834823 31 C 14.590730 13.100122 12.550104 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587249 16.199898 33 H 2.150171 3.226541 2.130195 7.327880 14.507252 34 H 5.887568 4.241439 4.478800 4.138258 11.253194 35 H 7.486007 6.960758 6.590444 5.458451 10.935096 36 H 6.039371 4.893837 4.043425 2.559215 9.706375 37 H 10.045538 8.026959 8.065919 3.349602 7.732670 38 H 11.842592 9.939710 9.776918 4.093357 5.635994 39 H 13.956354 12.175153 11.872965 5.844343 3.485513 40 H 12.526365 11.292009 10.572946 4.859944 3.488831 41 H 10.094549 8.810804 8.125425 2.462814 5.655025 42 H 3.931537 3.305123 2.068512 4.940590 12.117720 43 H 4.149553 2.779415 2.084640 5.089582 12.393339 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066967 3.616539 1.516420 0.000000 15 C 4.676463 4.121067 2.677142 1.553053 0.000000 16 C 5.084985 5.052640 3.893978 2.587389 1.485555 17 C 5.818190 5.750220 4.987498 3.821170 2.458094 18 C 6.383610 5.879924 5.296543 4.360878 2.818451 19 C 5.804035 4.925498 4.470898 3.850265 2.411076 20 C 4.852987 3.857255 3.146965 2.660951 1.475788 21 C 5.493313 4.794936 2.597009 1.473003 1.573814 22 C 6.621922 6.175714 3.877496 2.617573 2.674753 23 C 8.504893 8.400166 6.078516 4.784724 4.870686 24 C 8.806228 8.377455 6.026149 4.829347 4.735237 25 C 10.208460 9.648528 7.300151 6.183179 5.981309 26 C 11.287500 10.866870 8.476171 7.327374 7.203231 27 C 12.582486 12.059984 9.678818 8.578316 8.383216 28 C 12.899465 12.168101 9.857091 8.844621 8.528448 29 C 11.976200 11.101385 8.873578 7.931217 7.533716 30 C 10.609641 9.796479 7.547501 6.560828 6.197731 31 C 14.300700 13.508029 11.218203 10.242795 9.892361 32 H 1.080182 3.133707 4.461612 4.886382 5.452466 33 H 3.149318 1.080264 2.877211 4.056269 4.413425 34 H 5.162610 5.477423 4.171670 2.768570 2.226983 35 H 7.455807 6.930107 6.315237 5.339873 3.789324 36 H 5.967249 4.896830 2.761731 2.186802 2.209699 37 H 9.274323 9.322542 7.023346 5.725125 5.841817 38 H 11.206987 10.976363 8.572864 7.378634 7.373180 39 H 13.433227 12.999189 10.594060 9.473650 9.324856 40 H 12.412907 11.386657 9.261944 8.416076 7.936781 41 H 9.936243 8.986129 6.835874 5.934074 5.485815 42 H 4.143720 2.666386 1.087470 2.175094 2.893806 43 H 3.891677 3.178660 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739117 2.364173 1.328180 0.000000 21 C 2.637009 3.726086 4.042544 3.613482 2.649809 22 C 3.097464 4.134103 4.642038 4.571629 3.881653 23 C 4.721926 5.567229 6.298813 6.602571 6.140443 24 C 4.844735 5.579280 6.000372 6.180883 5.787932 25 C 6.109232 6.671954 6.904165 7.109126 6.860879 26 C 7.188798 7.741348 8.087620 8.399738 8.168871 27 C 8.398793 8.849443 9.062670 9.375832 9.234551 28 C 8.675180 9.027065 9.014345 9.239461 9.182023 29 C 7.814311 8.138858 7.978487 8.091729 8.048283 30 C 6.498191 6.920158 6.855321 6.943192 6.804800 31 C 10.044051 10.325542 10.229854 10.459416 10.468138 32 H 5.624453 6.287797 6.981567 6.551018 5.704027 33 H 5.514414 6.119456 5.998726 4.877357 3.860793 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380037 4.355792 3.681811 2.727957 37 H 5.539046 6.326079 7.147839 7.559093 7.142760 38 H 7.240759 7.868296 8.398517 8.772577 8.478670 39 H 9.265830 9.718652 10.004072 10.373752 10.232443 40 H 8.309723 8.546265 8.204869 8.237494 8.268705 41 H 5.939112 6.334940 6.119356 6.073882 5.937223 42 H 4.303684 5.240181 5.250424 4.226594 2.929200 43 H 4.676741 5.873088 6.280573 5.507602 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096659 4.721583 3.025697 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485282 5.516003 4.953155 3.763722 2.421258 30 C 5.124019 4.129923 3.771596 2.484610 1.400184 31 C 8.829334 7.726951 6.624585 5.707198 4.232346 32 H 6.324210 7.341399 9.051951 9.477347 10.910693 33 H 4.998288 6.448928 8.781620 8.594243 9.768833 34 H 2.970099 3.079345 4.282572 4.706848 6.058663 35 H 4.837275 5.239371 6.648682 6.261100 6.979171 36 H 1.085567 2.128806 4.482898 3.905454 4.935763 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291631 4.839806 2.726312 2.734085 2.161074 39 H 8.226947 6.869239 5.072843 4.655651 3.406704 40 H 6.948310 6.154773 5.896348 4.634406 3.406192 41 H 4.465007 3.728541 4.034515 2.672443 2.145048 42 H 2.753040 4.145749 6.481582 6.199494 7.340945 43 H 3.075686 4.099443 6.078717 6.108564 7.375713 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927226 13.250784 13.642164 12.773135 11.395629 33 H 11.045998 12.168948 12.156560 11.015738 9.766490 34 H 6.992552 8.273442 8.721572 8.003350 6.670861 35 H 8.112557 8.971640 8.841845 7.823243 6.825733 36 H 6.254497 7.317532 7.301002 6.214584 4.925013 37 H 2.915606 4.249230 5.284292 5.308996 4.310465 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599224 9.712136 9.736581 8.651630 7.385962 43 H 8.464755 9.675943 9.927446 9.023844 7.714091 31 32 33 34 35 31 C 0.000000 32 H 15.057693 0.000000 33 H 13.447748 4.164686 0.000000 34 H 10.120242 5.568095 6.084483 0.000000 35 H 9.972338 8.027487 6.989944 4.185319 0.000000 36 H 8.619998 6.894586 4.867183 3.980561 5.076004 37 H 6.627178 9.741464 9.759452 4.971497 7.439473 38 H 4.588163 11.771709 11.254479 6.884075 8.488882 39 H 2.671707 14.061523 13.147389 9.059970 9.897100 40 H 2.672989 13.255545 11.202643 8.618624 7.984102 41 H 4.603759 10.770577 8.884718 6.262390 6.127567 42 H 11.043849 5.193271 2.569259 4.791073 6.209947 43 H 11.286489 4.795486 3.539422 4.764886 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604189 2.256725 0.000000 39 H 8.317337 4.704448 2.463047 0.000000 40 H 6.537924 6.330776 4.956913 4.297225 0.000000 41 H 4.120630 4.780243 4.292873 4.957262 2.486895 42 H 2.494096 7.490630 8.827301 10.679398 8.919862 43 H 3.224976 6.962234 8.493999 10.543546 9.465085 41 42 43 41 H 0.000000 42 H 6.569516 0.000000 43 H 7.089998 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253056 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4342069506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000009 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2418 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2244 186. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001854 -0.000000455 0.000000169 2 9 -0.000000733 -0.000002808 0.000000377 3 9 -0.000002054 0.000001251 -0.000000288 4 8 0.000001320 0.000000693 -0.000000034 5 1 0.000001414 0.000000777 -0.000000028 6 7 -0.000000602 0.000002235 -0.000000382 7 7 0.000000799 0.000001630 -0.000000237 8 7 -0.000000071 0.000002093 -0.000000307 9 7 0.000000235 -0.000000061 0.000000044 10 7 -0.000000397 -0.000001629 0.000000246 11 6 0.000000421 0.000001749 -0.000000249 12 6 -0.000000829 0.000002486 -0.000000413 13 6 0.000000016 0.000002127 -0.000000310 14 6 0.000000260 0.000001041 -0.000000103 15 6 -0.000000674 0.000000078 -0.000000096 16 6 -0.000000193 -0.000000985 0.000000148 17 6 -0.000000918 -0.000001800 0.000000230 18 6 -0.000002188 -0.000001633 0.000000139 19 6 -0.000002423 -0.000000411 -0.000000094 20 6 -0.000001640 0.000000172 -0.000000090 21 6 -0.000000066 0.000000677 -0.000000131 22 6 0.000000598 0.000000111 0.000000003 23 6 0.000001891 -0.000000895 0.000000251 24 6 0.000000936 -0.000000576 0.000000108 25 6 0.000000677 -0.000000814 0.000000168 26 6 0.000001409 -0.000001251 0.000000297 27 6 0.000001180 -0.000001291 0.000000332 28 6 0.000000099 -0.000001190 0.000000295 29 6 -0.000000706 -0.000000898 0.000000241 30 6 -0.000000352 -0.000000569 0.000000111 31 6 -0.000000087 -0.000001595 -0.000000085 32 1 0.000000863 0.000001455 -0.000000172 33 1 -0.000001554 0.000002891 -0.000000511 34 1 0.000000618 -0.000001169 0.000000206 35 1 -0.000002590 -0.000002220 0.000000200 36 1 -0.000000683 0.000001202 -0.000000216 37 1 0.000002568 -0.000001350 0.000000343 38 1 0.000002231 -0.000001445 0.000000320 39 1 0.000001753 -0.000001810 0.000000322 40 1 -0.000001433 -0.000000658 -0.000000002 41 1 -0.000000928 -0.000000241 -0.000000019 42 1 -0.000000728 0.000002428 -0.000000409 43 1 0.000000707 0.000002658 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002891 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000047 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 45 DE= -1.91D-11 DEPred=-2.75D-11 R= 6.96D-01 Trust test= 6.96D-01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00157 0.00207 0.00324 0.01052 0.01125 Eigenvalues --- 0.01325 0.01570 0.01640 0.01721 0.01807 Eigenvalues --- 0.01874 0.01894 0.01987 0.02060 0.02090 Eigenvalues --- 0.02132 0.02147 0.02159 0.02189 0.02204 Eigenvalues --- 0.02215 0.02246 0.02266 0.02414 0.02455 Eigenvalues --- 0.02506 0.02527 0.02606 0.02651 0.02913 Eigenvalues --- 0.03347 0.03372 0.04945 0.05396 0.05813 Eigenvalues --- 0.05899 0.06408 0.06529 0.07375 0.07479 Eigenvalues --- 0.08191 0.09171 0.09419 0.10216 0.11896 Eigenvalues --- 0.13066 0.13959 0.15770 0.15905 0.15986 Eigenvalues --- 0.15991 0.16004 0.16008 0.16085 0.16096 Eigenvalues --- 0.16567 0.17113 0.18125 0.20715 0.21438 Eigenvalues --- 0.21990 0.22117 0.22766 0.22965 0.23398 Eigenvalues --- 0.23806 0.24209 0.24258 0.24556 0.24900 Eigenvalues --- 0.25117 0.25253 0.25978 0.27334 0.28584 Eigenvalues --- 0.29311 0.29841 0.30761 0.31461 0.33028 Eigenvalues --- 0.33282 0.33554 0.34343 0.34519 0.34992 Eigenvalues --- 0.35092 0.35176 0.35251 0.35392 0.35425 Eigenvalues --- 0.35468 0.35537 0.35686 0.35878 0.35914 Eigenvalues --- 0.36362 0.36462 0.37552 0.40468 0.41897 Eigenvalues --- 0.42481 0.42986 0.45563 0.45813 0.46159 Eigenvalues --- 0.46764 0.47762 0.48201 0.48881 0.49454 Eigenvalues --- 0.51130 0.51487 0.52077 0.53181 0.53843 Eigenvalues --- 0.54730 0.56243 0.56954 0.59394 0.60526 Eigenvalues --- 0.64961 0.66856 1.29890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.53007849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56760468D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 -0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 0.00000 0.00000 0.00000 0.00000 2.58507 R35 2.04090 0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 -0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A1 1.55200 0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 -0.00000 0.00000 0.00000 0.00000 2.27738 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 -0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A26 2.03739 0.00000 0.00000 0.00000 0.00000 2.03739 A27 2.14523 -0.00000 0.00000 0.00000 0.00000 2.14523 A28 1.94333 0.00000 0.00000 -0.00000 -0.00000 1.94333 A29 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10538 -0.00000 0.00000 0.00000 0.00000 2.10538 A31 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 -0.00000 0.00000 0.00000 0.00000 2.08413 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11237 -0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00400 0.00000 0.00000 -0.00000 -0.00000 2.00399 A38 2.06984 0.00000 0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 -0.00000 0.00000 0.00000 0.00000 2.18573 A40 2.17565 -0.00000 0.00000 0.00000 0.00000 2.17566 A41 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 A42 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A43 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A44 2.18236 0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 0.00000 0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 -0.00000 0.00000 -0.00000 -0.00000 1.99360 A50 2.19265 0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 -0.00000 0.00000 0.00000 0.00000 1.93318 A53 2.10219 0.00000 0.00000 -0.00000 -0.00000 2.10218 A54 2.24781 0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 -0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 -0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 -0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 -0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D4 3.12432 -0.00000 0.00000 0.00000 0.00000 3.12432 D5 -0.87221 -0.00000 0.00000 0.00001 0.00001 -0.87220 D6 1.68098 -0.00000 0.00000 0.00001 0.00001 1.68099 D7 2.90136 0.00000 0.00000 0.00001 0.00001 2.90137 D8 -0.00777 0.00000 0.00000 0.00000 0.00000 -0.00777 D9 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D10 0.00722 -0.00000 0.00000 -0.00000 -0.00000 0.00722 D11 -3.12391 -0.00000 0.00000 -0.00000 -0.00000 -3.12391 D12 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D13 3.13386 0.00000 0.00000 -0.00000 -0.00000 3.13385 D14 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 -0.00000 0.00000 -0.00000 -0.00000 -3.13665 D16 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D17 3.12694 -0.00000 0.00000 0.00000 0.00000 3.12694 D18 -3.13769 -0.00000 0.00000 0.00000 0.00000 -3.13769 D19 -0.00604 -0.00000 0.00000 0.00000 0.00000 -0.00604 D20 -0.86290 -0.00000 0.00000 -0.00001 -0.00001 -0.86291 D21 -3.01220 -0.00000 0.00000 -0.00001 -0.00001 -3.01220 D22 1.19221 -0.00000 0.00000 -0.00001 -0.00001 1.19221 D23 2.26931 -0.00000 0.00000 -0.00001 -0.00001 2.26930 D24 0.12001 -0.00000 0.00000 -0.00001 -0.00001 0.12000 D25 -1.95877 -0.00000 0.00000 -0.00001 -0.00001 -1.95877 D26 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D27 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D28 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00362 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.18934 -0.00000 0.00000 -0.00001 -0.00001 1.18934 D31 -1.32372 -0.00000 0.00000 -0.00001 -0.00001 -1.32373 D32 -2.62643 -0.00000 0.00000 -0.00001 -0.00001 -2.62644 D33 -2.98733 -0.00000 0.00000 -0.00001 -0.00001 -2.98733 D34 0.78280 -0.00000 0.00000 -0.00001 -0.00001 0.78279 D35 -0.51991 -0.00000 0.00000 -0.00001 -0.00001 -0.51992 D36 -0.88287 -0.00000 0.00000 -0.00001 -0.00001 -0.88287 D37 2.88726 -0.00000 0.00000 -0.00001 -0.00001 2.88725 D38 1.58454 -0.00000 0.00000 -0.00001 -0.00001 1.58454 D39 -0.04596 0.00000 0.00000 0.00000 0.00000 -0.04596 D40 -2.56341 0.00000 0.00000 0.00000 0.00000 -2.56341 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38610 -0.00000 0.00000 0.00000 0.00000 -2.38610 D46 0.20133 -0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 -0.00000 0.00000 -0.00001 -0.00001 -2.89083 D48 0.26531 -0.00000 0.00000 -0.00001 -0.00001 0.26531 D49 -0.30398 -0.00000 0.00000 -0.00000 -0.00000 -0.30399 D50 2.85215 -0.00000 0.00000 -0.00000 -0.00000 2.85215 D51 2.26905 0.00000 0.00000 -0.00001 -0.00001 2.26904 D52 -0.85800 0.00000 0.00000 -0.00001 -0.00001 -0.85801 D53 0.10421 0.00000 0.00000 0.00001 0.00001 0.10422 D54 3.08565 0.00000 0.00000 0.00001 0.00001 3.08566 D55 -2.44255 0.00000 0.00000 0.00001 0.00001 -2.44254 D56 0.53889 -0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 -0.00000 0.00000 0.00001 0.00001 1.27787 D58 -2.02388 -0.00000 0.00000 0.00001 0.00001 -2.02388 D59 -0.19088 -0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20459 D65 -0.01794 0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 -0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71970 0.00000 0.00000 -0.00001 -0.00001 2.71970 D74 -0.25449 0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14573 -0.00000 0.00000 -0.00001 -0.00001 -0.14574 D76 2.98316 -0.00000 0.00000 -0.00001 -0.00001 2.98316 D77 1.17052 -0.00000 0.00000 -0.00001 -0.00001 1.17051 D78 -1.98378 -0.00000 0.00000 -0.00001 -0.00001 -1.98378 D79 -2.75771 -0.00000 0.00000 -0.00001 -0.00001 -2.75771 D80 0.37118 -0.00000 0.00000 -0.00000 -0.00000 0.37118 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13795 D83 -3.12439 -0.00000 0.00000 -0.00001 -0.00001 -3.12439 D84 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D85 -3.00628 -0.00000 0.00000 -0.00005 -0.00005 -3.00633 D86 0.13599 -0.00000 0.00000 -0.00005 -0.00005 0.13595 D87 0.14403 -0.00000 0.00000 -0.00005 -0.00005 0.14398 D88 -2.99689 -0.00000 0.00000 -0.00005 -0.00005 -2.99693 D89 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01859 -0.00000 0.00000 -0.00001 -0.00001 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12368 -0.00000 0.00000 -0.00001 -0.00001 -3.12368 D93 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13672 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 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 0.000033 0.000004 NO Predicted change in Energy=-2.009233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578317 5.333685 7.261292 2 9 0 -1.127533 7.968414 3.817408 3 9 0 3.875538 9.622291 3.827586 4 8 0 3.099165 5.642129 4.899182 5 1 0 3.278987 5.389134 3.971807 6 7 0 5.299224 7.394276 0.962005 7 7 0 4.424417 5.993416 2.492959 8 7 0 4.969140 7.070877 3.098488 9 7 0 2.035433 7.549772 8.474666 10 7 0 -0.329075 9.373848 15.482058 11 6 0 4.644392 6.235740 1.212895 12 6 0 5.481500 7.894442 2.169875 13 6 0 4.924529 7.192432 4.546631 14 6 0 3.516938 6.947951 5.055009 15 6 0 2.405351 8.022705 4.909226 16 6 0 1.045684 7.535056 4.562271 17 6 0 0.101525 8.394996 4.137209 18 6 0 0.338394 9.827031 4.264430 19 6 0 1.627482 10.192300 4.201374 20 6 0 2.655255 9.363442 4.345380 21 6 0 3.040027 7.600915 6.286240 22 6 0 2.257429 6.937843 7.349616 23 6 0 0.953175 5.546247 8.843931 24 6 0 1.296775 6.773819 9.340232 25 6 0 0.946972 7.315625 10.666764 26 6 0 0.339218 6.516361 11.643354 27 6 0 0.007348 7.041434 12.881988 28 6 0 0.286502 8.384014 13.162371 29 6 0 0.898757 9.190779 12.197766 30 6 0 1.225329 8.656045 10.960543 31 6 0 -0.054487 8.932867 14.447552 32 1 0 4.320411 5.552436 0.441581 33 1 0 5.958786 8.830826 2.419585 34 1 0 0.815539 6.482137 4.667141 35 1 0 -0.478187 10.461957 4.602260 36 1 0 3.661839 8.394658 6.688456 37 1 0 0.371222 4.766003 9.311840 38 1 0 0.130168 5.471136 11.441964 39 1 0 -0.462024 6.420124 13.636349 40 1 0 1.113261 10.229557 12.422750 41 1 0 1.699674 9.270354 10.204485 42 1 0 5.293322 8.179831 4.814258 43 1 0 5.569279 6.427095 4.988223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111141 0.000000 3 F 5.954805 5.269358 0.000000 4 O 2.826248 4.944372 4.194373 0.000000 5 H 3.703521 5.108223 4.277417 0.977941 0.000000 6 N 7.600803 7.055932 3.899037 4.838558 4.142567 7 N 5.592185 6.039780 3.905283 2.769405 1.965746 8 N 5.643089 6.204180 2.870064 2.963212 2.539205 9 N 2.567542 5.645322 5.410792 4.189834 5.146895 10 N 9.356391 11.776113 12.392224 11.733534 12.703620 11 C 6.840879 6.565118 4.347008 4.040893 3.192596 12 C 6.907593 6.811693 2.883155 4.265859 3.791384 13 C 4.692703 6.145028 2.742558 2.420678 2.508010 14 C 3.351387 4.913666 2.964330 1.379851 1.913076 15 C 3.667019 3.698146 2.426947 2.479641 2.928769 16 C 3.523415 2.337839 3.592268 2.813089 3.152979 17 C 4.616540 1.339712 3.980615 4.140619 4.377080 18 C 5.541548 2.408989 3.569894 5.053531 5.331758 19 C 5.742095 3.561349 2.349124 4.832892 5.084347 20 C 5.089330 4.066244 1.350631 3.788393 4.040263 21 C 2.868389 4.857854 3.290747 2.400890 3.210247 22 C 1.744223 4.999653 4.714789 2.896898 3.853787 23 C 1.714856 5.955012 7.093522 4.491716 5.401081 24 C 2.544650 6.148651 6.719604 4.924658 5.887828 25 C 3.990479 7.186332 7.789195 6.379461 7.346571 26 C 4.704950 8.093531 9.123518 7.339308 8.292498 27 C 6.080837 9.182258 10.178699 8.674248 9.634576 28 C 6.767276 9.460473 10.077337 9.149279 10.118832 29 C 6.301408 8.708066 8.894230 8.408569 9.369333 30 C 4.984691 7.552031 7.670483 7.023892 7.983274 31 C 8.201372 10.727607 11.344782 10.580446 11.550383 32 H 7.353597 6.849325 5.312878 4.622737 3.684254 33 H 7.406796 7.274172 2.636059 4.949103 4.629898 34 H 2.937753 2.589710 4.464193 2.444259 2.783293 35 H 6.131789 2.693584 4.501120 6.009688 6.344081 36 H 3.746833 5.600240 3.120469 3.330843 4.069390 37 H 2.446240 6.533796 8.120395 5.261257 6.112229 38 H 4.426516 8.121087 9.446620 7.186945 8.107098 39 H 6.781202 9.962515 11.192862 9.467071 10.414485 40 H 7.129270 9.175283 9.048523 9.032850 9.976899 41 H 4.916755 7.105132 6.747080 6.577905 7.510286 42 H 5.281078 6.501215 2.250405 3.355811 3.543341 43 H 4.721247 6.970923 3.798041 2.593369 2.712177 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350671 0.000000 9 N 8.192471 6.626485 6.143229 0.000000 10 N 15.698038 14.238669 13.664829 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827303 15.433474 12 C 1.319978 2.199025 1.342794 7.193370 14.600194 13 C 3.609803 2.430086 1.453920 4.889174 12.326496 14 C 4.486472 2.880756 2.439667 3.775063 11.375419 15 C 4.934570 3.746063 3.279902 3.615642 11.003975 16 C 5.574436 4.251417 4.213269 4.035672 11.158533 17 C 6.172474 5.211386 5.150331 4.823685 11.395138 18 C 6.436936 5.876249 5.513585 5.078576 11.246602 19 C 5.639516 5.326553 4.703862 5.040873 11.478319 20 C 4.723919 4.233021 3.487786 4.552426 11.529612 21 C 5.787413 4.346214 3.763533 2.408533 9.952749 22 C 7.089600 5.401379 5.044121 1.299799 8.874725 23 C 9.188477 7.251505 7.173742 2.306892 7.769133 24 C 9.305873 7.568112 7.248026 1.377289 6.864806 25 C 10.636288 8.980643 8.574178 2.458631 5.389957 26 C 11.809471 10.034543 9.734393 3.739742 4.831925 27 C 13.046626 11.337582 10.969827 4.878117 3.509088 28 C 13.227090 11.690751 11.177351 5.072406 2.596084 29 C 12.199748 10.809102 10.191116 4.224501 3.511077 30 C 10.870118 9.435239 8.851033 2.838960 4.834823 31 C 14.590732 13.100124 12.550103 6.477352 1.157612 32 H 2.149719 2.100818 3.128206 8.587254 16.199903 33 H 2.150171 3.226541 2.130194 7.327878 14.507249 34 H 5.887569 4.241452 4.478804 4.138264 11.253202 35 H 7.486027 6.960786 6.590457 5.458445 10.935091 36 H 6.039374 4.893841 4.043427 2.559214 9.706371 37 H 10.045535 8.026959 8.065918 3.349602 7.732674 38 H 11.842599 9.939720 9.776932 4.093363 5.635993 39 H 13.956359 12.175160 11.872975 5.844345 3.485513 40 H 12.526363 11.292006 10.572933 4.859940 3.488831 41 H 10.094547 8.810800 8.125411 2.462806 5.655025 42 H 3.931538 3.305123 2.068512 4.940587 12.117713 43 H 4.149554 2.779411 2.084639 5.089573 12.393325 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066969 3.616538 1.516420 0.000000 15 C 4.676474 4.121066 2.677141 1.553053 0.000000 16 C 5.085002 5.052642 3.893979 2.587389 1.485555 17 C 5.818216 5.750226 4.987500 3.821171 2.458094 18 C 6.383640 5.879933 5.296544 4.360878 2.818451 19 C 5.804061 4.925505 4.470898 3.850265 2.411075 20 C 4.853004 3.857258 3.146965 2.660952 1.475788 21 C 5.493317 4.794936 2.597007 1.473003 1.573813 22 C 6.621925 6.175713 3.877495 2.617573 2.674754 23 C 8.504892 8.400165 6.078516 4.784724 4.870684 24 C 8.806230 8.377455 6.026147 4.829347 4.735238 25 C 10.208462 9.648528 7.300148 6.183179 5.981310 26 C 11.287504 10.866875 8.476180 7.327378 7.203225 27 C 12.582490 12.059989 9.678825 8.578320 8.383212 28 C 12.899468 12.168100 9.857086 8.844621 8.528451 29 C 11.976203 11.101379 8.873562 7.931212 7.533727 30 C 10.609643 9.796473 7.547484 6.560823 6.197743 31 C 14.300703 13.508029 11.218198 10.242795 9.892364 32 H 1.080182 3.133708 4.461612 4.886384 5.452480 33 H 3.149318 1.080264 2.877212 4.056266 4.413419 34 H 5.162620 5.477421 4.171671 2.768570 2.226984 35 H 7.455838 6.930116 6.315237 5.339873 3.789323 36 H 5.967253 4.896831 2.761729 2.186803 2.209700 37 H 9.274321 9.322540 7.023346 5.725124 5.841815 38 H 11.206993 10.976375 8.572886 7.378644 7.373169 39 H 13.433231 12.999197 10.594074 9.473656 9.324848 40 H 12.412909 11.386646 9.261919 8.416069 7.936796 41 H 9.936244 8.986118 6.835845 5.934064 5.485835 42 H 4.143721 2.666387 1.087470 2.175093 2.893801 43 H 3.891675 3.178663 1.093822 2.118456 3.544383 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417047 1.457057 0.000000 19 C 2.744026 2.358594 1.341322 0.000000 20 C 2.445558 2.739117 2.364173 1.328180 0.000000 21 C 2.637009 3.726083 4.042540 3.613479 2.649809 22 C 3.097464 4.134099 4.642033 4.571625 3.881653 23 C 4.721920 5.567217 6.298801 6.602563 6.140441 24 C 4.844734 5.579273 6.000364 6.180878 5.787933 25 C 6.109233 6.671949 6.904158 7.109122 6.860881 26 C 7.188781 7.741316 8.087586 8.399715 8.168863 27 C 8.398780 8.849416 9.062640 9.375812 9.234545 28 C 8.675184 9.027064 9.014341 9.239459 9.182027 29 C 7.814332 8.138883 7.978511 8.091747 8.048296 30 C 6.498214 6.920186 6.855348 6.943211 6.804814 31 C 10.044055 10.325542 10.229851 10.459415 10.468142 32 H 5.624474 6.287831 6.981605 6.551050 5.704047 33 H 5.514408 6.119452 5.998724 4.877354 3.860787 34 H 1.082869 2.109426 3.402670 3.826422 3.433658 35 H 3.300080 2.196512 1.088147 2.160385 3.330343 36 H 3.479059 4.380035 4.355788 3.681808 2.727959 37 H 5.539040 6.326068 7.147827 7.559085 7.142757 38 H 7.240726 7.868241 8.398462 8.772541 8.478656 39 H 9.265806 9.718610 10.004027 10.373722 10.232432 40 H 8.309755 8.546310 8.204914 8.237526 8.268725 41 H 5.939154 6.334996 6.119414 6.073923 5.937249 42 H 4.303680 5.240177 5.250418 4.226588 2.929194 43 H 4.676744 5.873091 6.280573 5.507601 4.186516 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422930 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863256 3.586570 2.540365 1.474992 0.000000 26 C 6.096663 4.721585 3.025695 2.507503 1.400684 27 C 7.281075 5.973336 4.408637 3.778660 2.421837 28 C 7.448243 6.305878 5.210211 4.268738 2.793874 29 C 6.485278 5.516001 4.953158 3.763723 2.421259 30 C 5.124016 4.129921 3.771599 2.484610 1.400184 31 C 8.829333 7.726951 6.624586 5.707198 4.232346 32 H 6.324215 7.341403 9.051950 9.477349 10.910696 33 H 4.998285 6.448925 8.781618 8.594241 9.768832 34 H 2.970100 3.079348 4.282570 4.706851 6.058667 35 H 4.837270 5.239364 6.648666 6.261088 6.979161 36 H 1.085567 2.128805 4.482898 3.905453 4.935762 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291639 4.839812 2.726308 2.734086 2.161074 39 H 8.226952 6.869241 5.072842 4.655652 3.406704 40 H 6.948304 6.154770 5.896352 4.634406 3.406192 41 H 4.464999 3.728536 4.034519 2.672443 2.145048 42 H 2.753037 4.145748 6.481582 6.199492 7.340942 43 H 3.075682 4.099438 6.078717 6.108560 7.375706 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398638 0.000000 30 C 2.414471 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438472 2.456976 3.724754 32 H 11.927228 13.250787 13.642169 12.773141 11.395635 33 H 11.046004 12.168953 12.156558 11.015729 9.766480 34 H 6.992539 8.273433 8.721580 8.003373 6.670886 35 H 8.112513 8.971600 8.841838 7.823271 6.825764 36 H 6.254504 7.317538 7.300999 6.214574 4.925001 37 H 2.915602 4.249229 5.284295 5.309002 4.310470 38 H 1.084783 2.134148 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150941 41 H 3.392000 3.873122 3.395842 2.149643 1.083514 42 H 8.599234 9.712143 9.736577 8.651613 7.385944 43 H 8.464767 9.675951 9.927435 9.023815 7.714061 31 32 33 34 35 31 C 0.000000 32 H 15.057698 0.000000 33 H 13.447746 4.164687 0.000000 34 H 10.120250 5.568108 6.084475 0.000000 35 H 9.972332 8.027527 6.989941 4.185320 0.000000 36 H 8.619995 6.894592 4.867183 3.980562 5.075998 37 H 6.627181 9.741461 9.759449 4.971495 7.439457 38 H 4.588163 11.771711 11.254493 6.884045 8.488812 39 H 2.671706 14.061525 13.147399 9.059951 9.897042 40 H 2.672988 13.255553 11.202628 8.618658 7.984158 41 H 4.603759 10.770584 8.884700 6.262430 6.127636 42 H 11.043843 5.193272 2.569260 4.791070 6.209940 43 H 11.286477 4.795483 3.539426 4.764889 7.280173 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604204 2.256712 0.000000 39 H 8.317347 4.704444 2.463046 0.000000 40 H 6.537907 6.330783 4.956913 4.297224 0.000000 41 H 4.120607 4.780250 4.292873 4.957262 2.486895 42 H 2.494094 7.490630 8.827325 10.679413 8.919833 43 H 3.224969 6.962234 8.494031 10.543565 9.465041 41 42 43 41 H 0.000000 42 H 6.569482 0.000000 43 H 7.089948 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253050 0.0636595 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4338319774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000026 -0.000023 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2853 1713. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1192 250. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001909 -0.000000304 0.000000162 2 9 -0.000000667 -0.000002811 0.000000350 3 9 -0.000001985 0.000001153 -0.000000207 4 8 0.000001209 0.000000552 0.000000335 5 1 0.000001484 0.000000731 -0.000000371 6 7 -0.000000476 0.000002262 -0.000000287 7 7 0.000000693 0.000001668 -0.000000019 8 7 -0.000000335 0.000001938 -0.000000632 9 7 0.000000243 0.000000010 -0.000000230 10 7 -0.000000383 -0.000001684 0.000000147 11 6 0.000000361 0.000001823 -0.000000262 12 6 -0.000000693 0.000002609 -0.000000335 13 6 0.000000179 0.000002056 -0.000000221 14 6 0.000000597 0.000001239 -0.000000177 15 6 -0.000000713 0.000000018 -0.000000073 16 6 -0.000000295 -0.000001118 0.000000133 17 6 -0.000001068 -0.000001297 0.000000201 18 6 -0.000002188 -0.000002028 0.000000125 19 6 -0.000002471 -0.000000593 -0.000000061 20 6 -0.000001644 0.000000498 -0.000000232 21 6 -0.000000083 0.000000593 0.000000194 22 6 0.000000531 0.000000121 -0.000000075 23 6 0.000001801 -0.000000986 0.000000351 24 6 0.000000950 -0.000000730 0.000000128 25 6 0.000000671 -0.000000836 0.000000211 26 6 0.000001334 -0.000001315 0.000000480 27 6 0.000001234 -0.000001616 0.000000196 28 6 0.000000119 -0.000001311 0.000000079 29 6 -0.000000650 -0.000000760 -0.000000022 30 6 -0.000000327 -0.000000331 0.000000144 31 6 -0.000000167 -0.000001359 0.000000345 32 1 0.000000866 0.000001507 -0.000000190 33 1 -0.000001598 0.000002779 -0.000000614 34 1 0.000000640 -0.000001188 0.000000247 35 1 -0.000002564 -0.000002166 0.000000223 36 1 -0.000000659 0.000001210 -0.000000320 37 1 0.000002573 -0.000001364 0.000000330 38 1 0.000002298 -0.000001468 0.000000359 39 1 0.000001798 -0.000001864 0.000000366 40 1 -0.000001475 -0.000000558 -0.000000019 41 1 -0.000001012 -0.000000210 0.000000011 42 1 -0.000000674 0.000002430 -0.000000466 43 1 0.000000634 0.000002700 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002811 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 0.000000337 RMS 0.000000085 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= 3.46D-11 DEPred=-2.01D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00085 0.00249 0.00400 0.01051 0.01131 Eigenvalues --- 0.01307 0.01587 0.01641 0.01722 0.01806 Eigenvalues --- 0.01865 0.01893 0.01985 0.02060 0.02090 Eigenvalues --- 0.02132 0.02146 0.02160 0.02188 0.02204 Eigenvalues --- 0.02215 0.02247 0.02274 0.02411 0.02470 Eigenvalues --- 0.02510 0.02524 0.02603 0.02649 0.02945 Eigenvalues --- 0.03357 0.03366 0.04921 0.05388 0.05817 Eigenvalues --- 0.05931 0.06456 0.06543 0.07371 0.07519 Eigenvalues --- 0.08207 0.09147 0.09328 0.10211 0.11976 Eigenvalues --- 0.13152 0.13989 0.15769 0.15911 0.15988 Eigenvalues --- 0.15993 0.16004 0.16008 0.16093 0.16097 Eigenvalues --- 0.16512 0.17178 0.18166 0.20716 0.21526 Eigenvalues --- 0.21997 0.22131 0.22815 0.22962 0.23439 Eigenvalues --- 0.23813 0.24210 0.24278 0.24575 0.24918 Eigenvalues --- 0.25120 0.25284 0.25983 0.27338 0.28628 Eigenvalues --- 0.29398 0.29838 0.30807 0.31560 0.33070 Eigenvalues --- 0.33291 0.33569 0.34343 0.34610 0.35019 Eigenvalues --- 0.35092 0.35178 0.35252 0.35391 0.35428 Eigenvalues --- 0.35473 0.35534 0.35683 0.35885 0.35920 Eigenvalues --- 0.36335 0.36480 0.37599 0.40497 0.41931 Eigenvalues --- 0.42502 0.43153 0.45772 0.45829 0.46287 Eigenvalues --- 0.46891 0.47831 0.48275 0.49038 0.49401 Eigenvalues --- 0.51271 0.51549 0.52116 0.53195 0.53871 Eigenvalues --- 0.54823 0.56257 0.56951 0.59423 0.60699 Eigenvalues --- 0.64980 0.67038 1.29875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.31075228D-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: 0.40973 0.59027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 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0.00000 0.00000 2.50990 R32 2.79200 -0.00000 -0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 -0.00000 -0.00000 -0.00000 2.05142 R34 2.58507 0.00000 -0.00000 0.00000 0.00000 2.58507 R35 2.04090 0.00000 0.00000 -0.00000 0.00000 2.04090 R36 2.78733 0.00000 -0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 -0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 0.00000 0.00000 -0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 0.00000 0.00000 -0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 0.00000 0.00000 -0.00000 0.00000 2.04902 R47 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 -0.00000 -0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27738 -0.00000 -0.00000 -0.00000 -0.00000 2.27738 A8 1.95016 0.00000 -0.00000 0.00000 -0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 -0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 -0.00000 -0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 -0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 -0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 -0.00000 -0.00000 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3.14172 -0.00000 -0.00000 0.00000 0.00000 3.14172 D1 0.01120 -0.00000 -0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D3 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12432 0.00000 -0.00000 0.00000 -0.00000 3.12432 D5 -0.87220 0.00000 -0.00000 -0.00000 -0.00001 -0.87220 D6 1.68099 -0.00000 -0.00001 -0.00000 -0.00001 1.68099 D7 2.90137 -0.00000 -0.00001 -0.00000 -0.00001 2.90137 D8 -0.00777 -0.00000 -0.00000 -0.00000 -0.00000 -0.00777 D9 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D10 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D11 -3.12391 0.00000 0.00000 0.00000 0.00000 -3.12391 D12 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D13 3.13385 -0.00000 0.00000 0.00000 0.00000 3.13386 D14 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D15 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 -0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 0.00000 -0.00000 -0.00000 -0.00000 3.12694 D18 -3.13769 -0.00000 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-2.44254 -0.00000 -0.00001 -0.00000 -0.00001 -2.44255 D56 0.53889 -0.00000 -0.00000 -0.00000 -0.00000 0.53889 D57 1.27787 -0.00000 -0.00001 -0.00000 -0.00001 1.27786 D58 -2.02388 -0.00000 -0.00000 -0.00000 -0.00001 -2.02388 D59 -0.19088 0.00000 -0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 -0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D64 -0.20459 -0.00000 -0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 -0.00000 -0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 -0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 -0.00000 0.00000 -0.00000 -2.82167 D68 0.53948 0.00000 -0.00000 0.00000 -0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51686 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 0.00000 -0.00000 -0.00000 -0.00000 2.62169 D73 2.71970 0.00000 0.00000 0.00000 0.00001 2.71970 D74 -0.25449 0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14574 0.00000 0.00000 0.00000 0.00001 -0.14573 D76 2.98316 0.00000 0.00000 0.00000 0.00000 2.98316 D77 1.17051 0.00000 0.00001 0.00000 0.00001 1.17052 D78 -1.98378 0.00000 0.00000 0.00000 0.00000 -1.98378 D79 -2.75771 0.00000 0.00000 0.00000 0.00001 -2.75771 D80 0.37118 0.00000 0.00000 0.00000 0.00000 0.37118 D81 0.01200 -0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13795 -0.00000 -0.00000 0.00000 -0.00000 -3.13796 D83 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D84 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D85 -3.00633 0.00000 0.00003 0.00000 0.00003 -3.00630 D86 0.13595 0.00000 0.00003 -0.00000 0.00003 0.13597 D87 0.14398 0.00000 0.00003 -0.00000 0.00003 0.14401 D88 -2.99693 0.00000 0.00003 -0.00000 0.00003 -2.99691 D89 -3.13339 -0.00000 0.00000 -0.00000 0.00000 -3.13339 D90 0.01859 0.00000 0.00000 -0.00000 0.00000 0.01859 D91 0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12368 D93 3.13488 -0.00000 -0.00000 0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13672 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 -0.00000 -0.00000 3.12749 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.543414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578317 5.333682 7.261294 2 9 0 -1.127525 7.968427 3.817401 3 9 0 3.875555 9.622288 3.827603 4 8 0 3.099160 5.642126 4.899182 5 1 0 3.278975 5.389134 3.971804 6 7 0 5.299220 7.394281 0.962006 7 7 0 4.424397 5.993423 2.492953 8 7 0 4.969135 7.070873 3.098487 9 7 0 2.035431 7.549770 8.474666 10 7 0 -0.329082 9.373850 15.482056 11 6 0 4.644372 6.235752 1.212889 12 6 0 5.481505 7.894437 2.169878 13 6 0 4.924530 7.192420 4.546631 14 6 0 3.516939 6.947946 5.055011 15 6 0 2.405356 8.022704 4.909229 16 6 0 1.045688 7.535062 4.562272 17 6 0 0.101534 8.395005 4.137205 18 6 0 0.338408 9.827038 4.264426 19 6 0 1.627498 10.192303 4.201374 20 6 0 2.655267 9.363441 4.345385 21 6 0 3.040031 7.600910 6.286243 22 6 0 2.257428 6.937840 7.349617 23 6 0 0.953174 5.546246 8.843933 24 6 0 1.296774 6.773818 9.340233 25 6 0 0.946970 7.315625 10.666764 26 6 0 0.339247 6.516352 11.643366 27 6 0 0.007376 7.041425 12.882000 28 6 0 0.286497 8.384015 13.162370 29 6 0 0.898721 9.190789 12.197752 30 6 0 1.225296 8.656055 10.960531 31 6 0 -0.054493 8.932869 14.447550 32 1 0 4.320381 5.552457 0.441571 33 1 0 5.958803 8.830813 2.419593 34 1 0 0.815538 6.482143 4.667144 35 1 0 -0.478171 10.461967 4.602252 36 1 0 3.661846 8.394650 6.688459 37 1 0 0.371219 4.766002 9.311842 38 1 0 0.130226 5.471119 11.441987 39 1 0 -0.461971 6.420108 13.636371 40 1 0 1.113200 10.229575 12.422726 41 1 0 1.699617 9.270371 10.204464 42 1 0 5.293333 8.179814 4.814262 43 1 0 5.569276 6.427075 4.988217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111151 0.000000 3 F 5.954803 5.269362 0.000000 4 O 2.826248 4.944370 4.194373 0.000000 5 H 3.703520 5.108212 4.277417 0.977941 0.000000 6 N 7.600805 7.055918 3.899036 4.838561 4.142571 7 N 5.592183 6.039755 3.905275 2.769405 1.965746 8 N 5.643088 6.204168 2.870060 2.963212 2.539207 9 N 2.567542 5.645324 5.410784 4.189834 5.146894 10 N 9.356390 11.776115 12.392214 11.733534 12.703619 11 C 6.840880 6.565093 4.347002 4.040895 3.192598 12 C 6.907594 6.811687 2.883156 4.265861 3.791388 13 C 4.692701 6.145025 2.742555 2.420677 2.508011 14 C 3.351387 4.913665 2.964328 1.379851 1.913076 15 C 3.667021 3.698146 2.426947 2.479641 2.928766 16 C 3.523420 2.337839 3.592270 2.813088 3.152972 17 C 4.616549 1.339712 3.980618 4.140618 4.377071 18 C 5.541556 2.408988 3.569895 5.053529 5.331749 19 C 5.742102 3.561349 2.349125 4.832892 5.084340 20 C 5.089333 4.066245 1.350631 3.788393 4.040259 21 C 2.868389 4.857857 3.290742 2.400890 3.210246 22 C 1.744223 4.999657 4.714783 2.896898 3.853786 23 C 1.714856 5.955023 7.093518 4.491716 5.401081 24 C 2.544650 6.148658 6.719598 4.924658 5.887827 25 C 3.990479 7.186338 7.789187 6.379461 7.346571 26 C 4.704950 8.093558 9.123512 7.339306 8.292496 27 C 6.080836 9.182281 10.178692 8.674246 9.634574 28 C 6.767276 9.460476 10.077328 9.149278 10.118831 29 C 6.301408 8.708049 8.894219 8.408571 9.369334 30 C 4.984690 7.552013 7.670472 7.023894 7.983275 31 C 8.201371 10.727609 11.344772 10.580446 11.550382 32 H 7.353598 6.849293 5.312871 4.622739 3.684256 33 H 7.406798 7.274175 2.636066 4.949106 4.629902 34 H 2.937756 2.589710 4.464196 2.444259 2.783287 35 H 6.131799 2.693584 4.501120 6.009688 6.344072 36 H 3.746833 5.600243 3.120459 3.330843 4.069390 37 H 2.446240 6.533807 8.120392 5.261257 6.112229 38 H 4.426516 8.121133 9.446615 7.186940 8.107094 39 H 6.781202 9.962551 11.192856 9.467068 10.414482 40 H 7.129269 9.175253 9.048511 9.032853 9.976900 41 H 4.916755 7.105094 6.747067 6.577910 7.510287 42 H 5.281077 6.501217 2.250404 3.355811 3.543342 43 H 4.721244 6.970919 3.798038 2.593365 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626482 6.143229 0.000000 10 N 15.698036 14.238667 13.664830 7.617197 0.000000 11 C 1.354237 1.321240 2.087673 7.827300 15.433471 12 C 1.319978 2.199025 1.342794 7.193369 14.600193 13 C 3.609803 2.430086 1.453920 4.889177 12.326500 14 C 4.486472 2.880752 2.439665 3.775063 11.375419 15 C 4.934566 3.746051 3.279898 3.615639 11.003972 16 C 5.574431 4.251401 4.213262 4.035670 11.158531 17 C 6.172462 5.211364 5.150321 4.823686 11.395139 18 C 6.436920 5.876225 5.513573 5.078578 11.246606 19 C 5.639502 5.326532 4.703852 5.040875 11.478321 20 C 4.723911 4.233007 3.487779 4.552423 11.529609 21 C 5.787412 4.346210 3.763532 2.408533 9.952748 22 C 7.089599 5.401376 5.044121 1.299799 8.874725 23 C 9.188478 7.251504 7.173742 2.306892 7.769131 24 C 9.305872 7.568110 7.248026 1.377289 6.864805 25 C 10.636287 8.980641 8.574178 2.458631 5.389956 26 C 11.809469 10.034539 9.734388 3.739740 4.831924 27 C 13.046623 11.337578 10.969824 4.878116 3.509088 28 C 13.227088 11.690749 11.177351 5.072406 2.596084 29 C 12.199747 10.809101 10.191120 4.224503 3.511077 30 C 10.870117 9.435239 8.851037 2.838963 4.834822 31 C 14.590730 13.100122 12.550103 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587250 16.199898 33 H 2.150171 3.226541 2.130195 7.327880 14.507250 34 H 5.887568 4.241441 4.478800 4.138259 11.253196 35 H 7.486010 6.960762 6.590446 5.458450 10.935097 36 H 6.039371 4.893838 4.043425 2.559215 9.706373 37 H 10.045537 8.026959 8.065919 3.349602 7.732672 38 H 11.842595 9.939714 9.776924 4.093359 5.635993 39 H 13.956356 12.175156 11.872969 5.844344 3.485513 40 H 12.526363 11.292006 10.572940 4.859943 3.488831 41 H 10.094547 8.810801 8.125419 2.462811 5.655025 42 H 3.931537 3.305123 2.068512 4.940590 12.117717 43 H 4.149553 2.779414 2.084640 5.089580 12.393335 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066967 3.616539 1.516420 0.000000 15 C 4.676465 4.121066 2.677142 1.553053 0.000000 16 C 5.084988 5.052640 3.893978 2.587389 1.485555 17 C 5.818194 5.750220 4.987498 3.821170 2.458094 18 C 6.383615 5.879925 5.296543 4.360878 2.818451 19 C 5.804039 4.925499 4.470898 3.850265 2.411075 20 C 4.852990 3.857256 3.146965 2.660952 1.475788 21 C 5.493313 4.794936 2.597009 1.473003 1.573814 22 C 6.621923 6.175714 3.877496 2.617573 2.674753 23 C 8.504892 8.400166 6.078517 4.784724 4.870685 24 C 8.806228 8.377455 6.026149 4.829347 4.735237 25 C 10.208460 9.648528 7.300150 6.183179 5.981309 26 C 11.287502 10.866872 8.476175 7.327375 7.203229 27 C 12.582487 12.059986 9.678821 8.578317 8.383214 28 C 12.899465 12.168100 9.857089 8.844621 8.528448 29 C 11.976200 11.101382 8.873572 7.931215 7.533720 30 C 10.609640 9.796476 7.547495 6.560826 6.197735 31 C 14.300700 13.508028 11.218201 10.242794 9.892361 32 H 1.080182 3.133707 4.461612 4.886382 5.452468 33 H 3.149318 1.080264 2.877211 4.056269 4.413424 34 H 5.162612 5.477423 4.171670 2.768570 2.226983 35 H 7.455812 6.930108 6.315237 5.339873 3.789323 36 H 5.967249 4.896830 2.761731 2.186802 2.209699 37 H 9.274322 9.322541 7.023346 5.725124 5.841816 38 H 11.206990 10.976368 8.572874 7.378639 7.373176 39 H 13.433228 12.999192 10.594066 9.473652 9.324853 40 H 12.412906 11.386652 9.261934 8.416073 7.936786 41 H 9.936242 8.986124 6.835863 5.934070 5.485822 42 H 4.143720 2.666386 1.087470 2.175094 2.893805 43 H 3.891677 3.178661 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739117 2.364173 1.328180 0.000000 21 C 2.637009 3.726086 4.042543 3.613482 2.649809 22 C 3.097464 4.134102 4.642037 4.571628 3.881653 23 C 4.721924 5.567226 6.298810 6.602569 6.140443 24 C 4.844734 5.579278 6.000370 6.180882 5.787932 25 C 6.109232 6.671953 6.904164 7.109126 6.860879 26 C 7.188792 7.741337 8.087608 8.399730 8.168867 27 C 8.398788 8.849434 9.062660 9.375825 9.234548 28 C 8.675181 9.027066 9.014345 9.239461 9.182024 29 C 7.814319 8.138869 7.978498 8.091737 8.048287 30 C 6.498200 6.920170 6.855333 6.943200 6.804805 31 C 10.044052 10.325543 10.229855 10.459416 10.468138 32 H 5.624457 6.287803 6.981573 6.551023 5.704030 33 H 5.514413 6.119455 5.998725 4.877356 3.860792 34 H 1.082869 2.109426 3.402669 3.826423 3.433658 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380037 4.355791 3.681810 2.727958 37 H 5.539044 6.326077 7.147837 7.559092 7.142760 38 H 7.240746 7.868276 8.398497 8.772564 8.478665 39 H 9.265820 9.718637 10.004056 10.373741 10.232438 40 H 8.309735 8.546284 8.204889 8.237507 8.268712 41 H 5.939129 6.334963 6.119381 6.073899 5.937233 42 H 4.303684 5.240180 5.250423 4.226593 2.929199 43 H 4.676741 5.873089 6.280573 5.507602 4.186516 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721584 3.025696 2.507502 1.400684 27 C 7.281073 5.973334 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210210 4.268737 2.793874 29 C 6.485280 5.516002 4.953157 3.763723 2.421258 30 C 5.124018 4.129922 3.771597 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232345 32 H 6.324211 7.341400 9.051950 9.477347 10.910693 33 H 4.998287 6.448927 8.781620 8.594243 9.768833 34 H 2.970099 3.079345 4.282571 4.706849 6.058664 35 H 4.837274 5.239370 6.648679 6.261098 6.979169 36 H 1.085567 2.128806 4.482898 3.905454 4.935763 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291634 4.839809 2.726311 2.734086 2.161074 39 H 8.226949 6.869240 5.072842 4.655651 3.406704 40 H 6.948308 6.154772 5.896350 4.634406 3.406192 41 H 4.465004 3.728539 4.034517 2.672443 2.145048 42 H 2.753040 4.145749 6.481582 6.199494 7.340944 43 H 3.075685 4.099442 6.078717 6.108564 7.375712 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438472 2.456976 3.724753 32 H 11.927226 13.250785 13.642164 12.773136 11.395630 33 H 11.046001 12.168950 12.156559 11.015734 9.766486 34 H 6.992546 8.273438 8.721574 8.003358 6.670870 35 H 8.112542 8.971627 8.841845 7.823257 6.825747 36 H 6.254500 7.317535 7.301001 6.214580 4.925008 37 H 2.915605 4.249230 5.284293 5.308999 4.310467 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150181 1.084158 2.154486 3.405551 3.873815 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599229 9.712139 9.736580 8.651624 7.385956 43 H 8.464761 9.675948 9.927444 9.023835 7.714081 31 32 33 34 35 31 C 0.000000 32 H 15.057694 0.000000 33 H 13.447747 4.164686 0.000000 34 H 10.120244 5.568097 6.084481 0.000000 35 H 9.972338 8.027494 6.989943 4.185319 0.000000 36 H 8.619997 6.894587 4.867183 3.980561 5.076003 37 H 6.627179 9.741463 9.759451 4.971496 7.439470 38 H 4.588163 11.771710 11.254485 6.884062 8.488856 39 H 2.671707 14.061523 13.147393 9.059961 9.897080 40 H 2.672988 13.255546 11.202637 8.618637 7.984127 41 H 4.603758 10.770578 8.884711 6.262405 6.127596 42 H 11.043847 5.193271 2.569259 4.791072 6.209946 43 H 11.286486 4.795485 3.539423 4.764886 7.280174 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604195 2.256720 0.000000 39 H 8.317341 4.704447 2.463046 0.000000 40 H 6.537917 6.330779 4.956913 4.297224 0.000000 41 H 4.120621 4.780246 4.292873 4.957262 2.486895 42 H 2.494096 7.490630 8.827311 10.679405 8.919851 43 H 3.224975 6.962234 8.494013 10.543555 9.465070 41 42 43 41 H 0.000000 42 H 6.569503 0.000000 43 H 7.089980 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253055 0.0636595 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4341730818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000013 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3423 2685. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2776 1250. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001832 -0.000000517 0.000000150 2 9 -0.000000722 -0.000002808 0.000000380 3 9 -0.000002031 0.000001259 -0.000000290 4 8 0.000001323 0.000000696 -0.000000029 5 1 0.000001408 0.000000777 -0.000000035 6 7 -0.000000604 0.000002219 -0.000000423 7 7 0.000000786 0.000001647 -0.000000248 8 7 -0.000000091 0.000002071 -0.000000276 9 7 0.000000170 -0.000000111 0.000000119 10 7 -0.000000392 -0.000001639 0.000000218 11 6 0.000000421 0.000001746 -0.000000248 12 6 -0.000000809 0.000002481 -0.000000410 13 6 -0.000000002 0.000002124 -0.000000292 14 6 0.000000302 0.000001075 -0.000000113 15 6 -0.000000683 0.000000009 -0.000000100 16 6 -0.000000204 -0.000000966 0.000000132 17 6 -0.000000913 -0.000001743 0.000000228 18 6 -0.000002218 -0.000001693 0.000000161 19 6 -0.000002495 -0.000000329 -0.000000109 20 6 -0.000001591 0.000000116 -0.000000067 21 6 -0.000000056 0.000000681 -0.000000176 22 6 0.000000603 0.000000156 0.000000055 23 6 0.000001894 -0.000000836 0.000000309 24 6 0.000000964 -0.000000524 0.000000097 25 6 0.000000670 -0.000000838 0.000000167 26 6 0.000001486 -0.000001235 0.000000120 27 6 0.000001111 -0.000001693 0.000000208 28 6 0.000000144 -0.000001259 0.000000108 29 6 -0.000000521 -0.000000686 -0.000000070 30 6 -0.000000344 -0.000000707 -0.000000011 31 6 -0.000000248 -0.000001328 0.000000544 32 1 0.000000865 0.000001464 -0.000000168 33 1 -0.000001544 0.000002905 -0.000000506 34 1 0.000000621 -0.000001171 0.000000209 35 1 -0.000002564 -0.000002226 0.000000191 36 1 -0.000000687 0.000001207 -0.000000219 37 1 0.000002578 -0.000001342 0.000000330 38 1 0.000002224 -0.000001414 0.000000347 39 1 0.000001704 -0.000001835 0.000000422 40 1 -0.000001430 -0.000000569 0.000000059 41 1 -0.000000943 -0.000000244 0.000000023 42 1 -0.000000727 0.000002427 -0.000000412 43 1 0.000000712 0.000002655 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002905 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000054 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 47 DE= -1.41D-11 DEPred=-3.54D-11 R= 3.98D-01 Trust test= 3.98D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00209 0.00352 0.01055 0.01131 Eigenvalues --- 0.01330 0.01587 0.01639 0.01722 0.01807 Eigenvalues --- 0.01876 0.01894 0.01987 0.02061 0.02090 Eigenvalues --- 0.02132 0.02148 0.02159 0.02189 0.02204 Eigenvalues --- 0.02215 0.02245 0.02270 0.02415 0.02463 Eigenvalues --- 0.02510 0.02525 0.02606 0.02648 0.02953 Eigenvalues --- 0.03349 0.03372 0.04952 0.05367 0.05816 Eigenvalues --- 0.05896 0.06460 0.06533 0.07360 0.07468 Eigenvalues --- 0.08221 0.09181 0.09401 0.10530 0.11994 Eigenvalues --- 0.13074 0.13943 0.15770 0.15903 0.15989 Eigenvalues --- 0.15993 0.16004 0.16008 0.16089 0.16102 Eigenvalues --- 0.16537 0.17198 0.18136 0.20716 0.21469 Eigenvalues --- 0.21993 0.22127 0.22752 0.22962 0.23429 Eigenvalues --- 0.23812 0.24215 0.24278 0.24556 0.24906 Eigenvalues --- 0.25124 0.25286 0.25985 0.27306 0.28566 Eigenvalues --- 0.29353 0.29831 0.30753 0.31506 0.33072 Eigenvalues --- 0.33286 0.33551 0.34336 0.34625 0.35004 Eigenvalues --- 0.35090 0.35179 0.35248 0.35391 0.35427 Eigenvalues --- 0.35474 0.35534 0.35683 0.35889 0.35916 Eigenvalues --- 0.36306 0.36533 0.37577 0.40400 0.41912 Eigenvalues --- 0.42504 0.43169 0.45749 0.45828 0.46224 Eigenvalues --- 0.46872 0.47794 0.48272 0.48977 0.49406 Eigenvalues --- 0.51194 0.51579 0.52040 0.53202 0.53835 Eigenvalues --- 0.54760 0.56228 0.56962 0.59418 0.60631 Eigenvalues --- 0.64896 0.67162 1.29854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.73821031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66848333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58507 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27738 -0.00000 0.00000 0.00000 0.00000 2.27738 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10515 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 0.00000 0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 -0.00000 0.00000 -0.00000 -0.00000 1.99359 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93318 A53 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A54 2.24781 0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 -0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 -0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 -0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D4 3.12432 -0.00000 0.00000 0.00000 0.00000 3.12432 D5 -0.87220 -0.00000 0.00000 0.00000 0.00000 -0.87220 D6 1.68099 0.00000 0.00000 0.00001 0.00001 1.68099 D7 2.90137 -0.00000 0.00000 0.00001 0.00001 2.90137 D8 -0.00777 0.00000 0.00000 0.00000 0.00000 -0.00777 D9 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D10 0.00722 -0.00000 0.00000 -0.00000 -0.00000 0.00722 D11 -3.12391 -0.00000 0.00000 -0.00000 -0.00000 -3.12391 D12 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D13 3.13386 0.00000 0.00000 -0.00000 -0.00000 3.13386 D14 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 -0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 -0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 -0.00000 0.00000 0.00000 0.00000 3.12694 D18 -3.13769 -0.00000 0.00000 0.00000 0.00000 -3.13769 D19 -0.00604 -0.00000 0.00000 0.00000 0.00000 -0.00604 D20 -0.86290 -0.00000 0.00000 -0.00000 -0.00000 -0.86290 D21 -3.01220 -0.00000 0.00000 -0.00000 -0.00000 -3.01220 D22 1.19221 -0.00000 0.00000 -0.00000 -0.00000 1.19221 D23 2.26931 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2.45548 0.00000 0.00000 0.00000 0.00000 2.45549 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66086 D45 -2.38610 -0.00000 0.00000 0.00000 0.00000 -2.38610 D46 0.20133 -0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 -0.00000 0.00000 -0.00001 -0.00001 -2.89083 D48 0.26531 0.00000 0.00000 -0.00001 -0.00001 0.26531 D49 -0.30399 -0.00000 0.00000 -0.00001 -0.00001 -0.30399 D50 2.85215 -0.00000 0.00000 -0.00001 -0.00001 2.85215 D51 2.26904 -0.00000 0.00000 -0.00001 -0.00001 2.26904 D52 -0.85800 -0.00000 0.00000 -0.00001 -0.00001 -0.85801 D53 0.10421 0.00000 0.00000 0.00001 0.00001 0.10423 D54 3.08565 0.00000 0.00000 0.00001 0.00001 3.08566 D55 -2.44255 -0.00000 0.00000 0.00001 0.00001 -2.44254 D56 0.53889 -0.00000 0.00000 0.00001 0.00001 0.53890 D57 1.27786 -0.00000 0.00000 0.00001 0.00001 1.27788 D58 -2.02388 -0.00000 0.00000 0.00001 0.00001 -2.02387 D59 -0.19088 -0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20459 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51686 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71970 0.00000 0.00000 -0.00001 -0.00001 2.71970 D74 -0.25449 0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14573 -0.00000 0.00000 -0.00001 -0.00001 -0.14574 D76 2.98316 -0.00000 0.00000 -0.00000 -0.00000 2.98316 D77 1.17052 -0.00000 0.00000 -0.00001 -0.00001 1.17051 D78 -1.98378 -0.00000 0.00000 -0.00000 -0.00000 -1.98378 D79 -2.75771 -0.00000 0.00000 -0.00001 -0.00001 -2.75771 D80 0.37118 -0.00000 0.00000 -0.00000 -0.00000 0.37118 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13795 D83 -3.12439 -0.00000 0.00000 -0.00001 -0.00001 -3.12439 D84 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D85 -3.00630 -0.00000 0.00000 -0.00005 -0.00005 -3.00634 D86 0.13597 -0.00000 0.00000 -0.00005 -0.00005 0.13593 D87 0.14401 -0.00000 0.00000 -0.00005 -0.00005 0.14396 D88 -2.99691 -0.00000 0.00000 -0.00005 -0.00005 -2.99695 D89 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01859 -0.00000 0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12368 -0.00000 0.00000 -0.00001 -0.00001 -3.12368 D93 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13672 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12749 0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00909 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.839023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578322 5.333683 7.261293 2 9 0 -1.127536 7.968405 3.817413 3 9 0 3.875531 9.622292 3.827581 4 8 0 3.099170 5.642129 4.899183 5 1 0 3.278991 5.389134 3.971807 6 7 0 5.299227 7.394278 0.962004 7 7 0 4.424418 5.993419 2.492959 8 7 0 4.969140 7.070881 3.098488 9 7 0 2.035432 7.549773 8.474665 10 7 0 -0.329073 9.373850 15.482058 11 6 0 4.644394 6.235742 1.212894 12 6 0 5.481503 7.894445 2.169874 13 6 0 4.924529 7.192437 4.546630 14 6 0 3.516939 6.947952 5.055008 15 6 0 2.405350 8.022702 4.909225 16 6 0 1.045683 7.535051 4.562271 17 6 0 0.101521 8.394989 4.137212 18 6 0 0.338387 9.827024 4.264435 19 6 0 1.627474 10.192296 4.201375 20 6 0 2.655250 9.363440 4.345378 21 6 0 3.040027 7.600916 6.286240 22 6 0 2.257430 6.937843 7.349615 23 6 0 0.953179 5.546246 8.843932 24 6 0 1.296776 6.773819 9.340232 25 6 0 0.946972 7.315625 10.666763 26 6 0 0.339200 6.516367 11.643347 27 6 0 0.007332 7.041440 12.881981 28 6 0 0.286503 8.384015 13.162371 29 6 0 0.898775 9.190775 12.197771 30 6 0 1.225346 8.656041 10.960549 31 6 0 -0.054486 8.932869 14.447552 32 1 0 4.320413 5.552438 0.441581 33 1 0 5.958789 8.830828 2.419584 34 1 0 0.815541 6.482130 4.667141 35 1 0 -0.478194 10.461948 4.602268 36 1 0 3.661837 8.394661 6.688455 37 1 0 0.371229 4.765999 9.311842 38 1 0 0.130136 5.471146 11.441952 39 1 0 -0.462055 6.420134 13.636337 40 1 0 1.113292 10.229550 12.422760 41 1 0 1.699704 9.270346 10.204495 42 1 0 5.293320 8.179838 4.814256 43 1 0 5.569282 6.427103 4.988223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111139 0.000000 3 F 5.954806 5.269357 0.000000 4 O 2.826249 4.944374 4.194373 0.000000 5 H 3.703521 5.108225 4.277416 0.977941 0.000000 6 N 7.600804 7.055939 3.899037 4.838559 4.142568 7 N 5.592184 6.039780 3.905279 2.769404 1.965746 8 N 5.643089 6.204182 2.870062 2.963212 2.539206 9 N 2.567542 5.645318 5.410794 4.189834 5.146895 10 N 9.356392 11.776110 12.392226 11.733535 12.703620 11 C 6.840880 6.565121 4.347005 4.040893 3.192596 12 C 6.907595 6.811700 2.883157 4.265860 3.791385 13 C 4.692703 6.145029 2.742558 2.420678 2.508011 14 C 3.351387 4.913667 2.964331 1.379851 1.913076 15 C 3.667019 3.698146 2.426947 2.479641 2.928768 16 C 3.523414 2.337839 3.592267 2.813090 3.152979 17 C 4.616538 1.339712 3.980615 4.140621 4.377081 18 C 5.541545 2.408989 3.569894 5.053531 5.331759 19 C 5.742093 3.561348 2.349125 4.832892 5.084346 20 C 5.089330 4.066244 1.350631 3.788393 4.040262 21 C 2.868389 4.857853 3.290749 2.400890 3.210247 22 C 1.744223 4.999651 4.714790 2.896898 3.853787 23 C 1.714856 5.955008 7.093523 4.491716 5.401082 24 C 2.544650 6.148647 6.719606 4.924659 5.887828 25 C 3.990479 7.186327 7.789196 6.379461 7.346572 26 C 4.704950 8.093514 9.123519 7.339310 8.292499 27 C 6.080837 9.182243 10.178700 8.674249 9.634577 28 C 6.767277 9.460469 10.077338 9.149279 10.118832 29 C 6.301409 8.708072 8.894232 8.408568 9.369332 30 C 4.984691 7.552039 7.670486 7.023890 7.983273 31 C 8.201373 10.727603 11.344784 10.580447 11.550383 32 H 7.353598 6.849328 5.312874 4.622737 3.684254 33 H 7.406798 7.274181 2.636064 4.949104 4.629900 34 H 2.937753 2.589710 4.464192 2.444260 2.783292 35 H 6.131784 2.693585 4.501120 6.009688 6.344081 36 H 3.746834 5.600239 3.120472 3.330844 4.069390 37 H 2.446240 6.533793 8.120396 5.261257 6.112229 38 H 4.426516 8.121061 9.446621 7.186948 8.107100 39 H 6.781202 9.962494 11.192862 9.467073 10.414486 40 H 7.129271 9.175297 9.048526 9.032848 9.976897 41 H 4.916756 7.105150 6.747083 6.577903 7.510284 42 H 5.281079 6.501215 2.250406 3.355811 3.543341 43 H 4.721247 6.970924 3.798041 2.593370 2.712179 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192472 6.626484 6.143229 0.000000 10 N 15.698039 14.238668 13.664829 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827303 15.433474 12 C 1.319978 2.199025 1.342794 7.193371 14.600194 13 C 3.609803 2.430086 1.453920 4.889175 12.326495 14 C 4.486473 2.880755 2.439666 3.775063 11.375419 15 C 4.934571 3.746060 3.279902 3.615642 11.003975 16 C 5.574440 4.251415 4.213269 4.035671 11.158534 17 C 6.172481 5.211386 5.150333 4.823681 11.395135 18 C 6.436943 5.876248 5.513586 5.078570 11.246597 19 C 5.639522 5.326551 4.703863 5.040869 11.478316 20 C 4.723921 4.233019 3.487786 4.552425 11.529611 21 C 5.787415 4.346212 3.763533 2.408533 9.952748 22 C 7.089601 5.401378 5.044122 1.299799 8.874725 23 C 9.188479 7.251505 7.173743 2.306891 7.769134 24 C 9.305874 7.568112 7.248026 1.377289 6.864807 25 C 10.636289 8.980642 8.574178 2.458631 5.389958 26 C 11.809474 10.034544 9.734395 3.739743 4.831925 27 C 13.046628 11.337583 10.969830 4.878118 3.509089 28 C 13.227091 11.690750 11.177350 5.072406 2.596085 29 C 12.199747 10.809099 10.191113 4.224500 3.511078 30 C 10.870117 9.435237 8.851030 2.838959 4.834823 31 C 14.590733 13.100123 12.550103 6.477352 1.157612 32 H 2.149719 2.100818 3.128206 8.587254 16.199903 33 H 2.150171 3.226541 2.130195 7.327881 14.507250 34 H 5.887571 4.241449 4.478804 4.138265 11.253205 35 H 7.486035 6.960785 6.590459 5.458438 10.935083 36 H 6.039375 4.893840 4.043427 2.559214 9.706371 37 H 10.045537 8.026959 8.065918 3.349602 7.732676 38 H 11.842603 9.939723 9.776938 4.093365 5.635994 39 H 13.956362 12.175162 11.872979 5.844347 3.485514 40 H 12.526361 11.292001 10.572928 4.859939 3.488832 41 H 10.094545 8.810795 8.125405 2.462804 5.655026 42 H 3.931537 3.305123 2.068512 4.940587 12.117712 43 H 4.149553 2.779413 2.084639 5.089574 12.393324 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066969 3.616539 1.516420 0.000000 15 C 4.676473 4.121069 2.677140 1.553052 0.000000 16 C 5.085002 5.052645 3.893980 2.587389 1.485555 17 C 5.818219 5.750232 4.987501 3.821171 2.458094 18 C 6.383643 5.879939 5.296544 4.360878 2.818451 19 C 5.804063 4.925511 4.470898 3.850264 2.411074 20 C 4.853003 3.857262 3.146964 2.660952 1.475788 21 C 5.493317 4.794938 2.597007 1.473003 1.573813 22 C 6.621925 6.175715 3.877495 2.617573 2.674754 23 C 8.504893 8.400166 6.078517 4.784725 4.870683 24 C 8.806230 8.377456 6.026148 4.829347 4.735237 25 C 10.208462 9.648529 7.300148 6.183179 5.981310 26 C 11.287505 10.866879 8.476184 7.327380 7.203223 27 C 12.582491 12.059992 9.678828 8.578321 8.383210 28 C 12.899468 12.168101 9.857085 8.844621 8.528451 29 C 11.976201 11.101377 8.873557 7.931210 7.533729 30 C 10.609642 9.796471 7.547479 6.560821 6.197745 31 C 14.300703 13.508029 11.218197 10.242795 9.892364 32 H 1.080182 3.133708 4.461612 4.886384 5.452478 33 H 3.149318 1.080264 2.877211 4.056268 4.413423 34 H 5.162619 5.477423 4.171671 2.768571 2.226984 35 H 7.455841 6.930122 6.315237 5.339872 3.789323 36 H 5.967253 4.896833 2.761729 2.186803 2.209700 37 H 9.274321 9.322541 7.023346 5.725124 5.841815 38 H 11.206996 10.976380 8.572894 7.378648 7.373165 39 H 13.433233 12.999201 10.594079 9.473658 9.324844 40 H 12.412907 11.386643 9.261911 8.416066 7.936800 41 H 9.936242 8.986114 6.835836 5.934061 5.485840 42 H 4.143721 2.666387 1.087470 2.175093 2.893800 43 H 3.891676 3.178661 1.093822 2.118456 3.544382 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417047 1.457057 0.000000 19 C 2.744026 2.358593 1.341322 0.000000 20 C 2.445558 2.739117 2.364173 1.328180 0.000000 21 C 2.637009 3.726082 4.042538 3.613477 2.649809 22 C 3.097463 4.134096 4.642029 4.571622 3.881653 23 C 4.721919 5.567214 6.298796 6.602559 6.140440 24 C 4.844732 5.579269 6.000358 6.180873 5.787932 25 C 6.109232 6.671945 6.904151 7.109118 6.860880 26 C 7.188774 7.741303 8.087571 8.399705 8.168859 27 C 8.398774 8.849404 9.062626 9.375802 9.234541 28 C 8.675183 9.027061 9.014335 9.239454 9.182026 29 C 7.814337 8.138888 7.978513 8.091748 8.048298 30 C 6.498219 6.920192 6.855351 6.943213 6.804816 31 C 10.044055 10.325539 10.229845 10.459411 10.468141 32 H 5.624474 6.287833 6.981607 6.551051 5.704046 33 H 5.514413 6.119460 5.998733 4.877362 3.860793 34 H 1.082869 2.109426 3.402670 3.826422 3.433658 35 H 3.300080 2.196512 1.088147 2.160385 3.330343 36 H 3.479059 4.380033 4.355785 3.681805 2.727959 37 H 5.539039 6.326065 7.147823 7.559082 7.142757 38 H 7.240714 7.868221 8.398440 8.772527 8.478651 39 H 9.265797 9.718593 10.004007 10.373709 10.232427 40 H 8.309764 8.546320 8.204924 8.237532 8.268729 41 H 5.939165 6.335011 6.119428 6.073933 5.937255 42 H 4.303680 5.240177 5.250417 4.226587 2.929193 43 H 4.676744 5.873092 6.280573 5.507600 4.186515 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422930 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096664 4.721586 3.025695 2.507503 1.400684 27 C 7.281075 5.973336 4.408636 3.778660 2.421837 28 C 7.448242 6.305877 5.210212 4.268738 2.793874 29 C 6.485277 5.516000 4.953159 3.763723 2.421259 30 C 5.124014 4.129920 3.771600 2.484610 1.400184 31 C 8.829333 7.726952 6.624588 5.707199 4.232347 32 H 6.324215 7.341403 9.051951 9.477350 10.910696 33 H 4.998288 6.448927 8.781620 8.594244 9.768833 34 H 2.970101 3.079348 4.282571 4.706852 6.058668 35 H 4.837266 5.239358 6.648659 6.261080 6.979151 36 H 1.085567 2.128805 4.482898 3.905453 4.935762 37 H 4.930873 3.482096 1.079996 2.211059 2.944127 38 H 6.291642 4.839814 2.726307 2.734087 2.161074 39 H 8.226953 6.869242 5.072841 4.655652 3.406704 40 H 6.948302 6.154769 5.896353 4.634406 3.406192 41 H 4.464996 3.728535 4.034520 2.672443 2.145048 42 H 2.753037 4.145748 6.481582 6.199493 7.340942 43 H 3.075682 4.099439 6.078717 6.108560 7.375706 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398639 0.000000 30 C 2.414471 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456977 3.724754 32 H 11.927229 13.250787 13.642169 12.773141 11.395634 33 H 11.046009 12.168957 12.156559 11.015727 9.766479 34 H 6.992534 8.273430 8.721581 8.003379 6.670893 35 H 8.112493 8.971581 8.841829 7.823273 6.825767 36 H 6.254507 7.317539 7.300998 6.214570 4.924997 37 H 2.915601 4.249229 5.284297 5.309005 4.310472 38 H 1.084783 2.134148 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150941 41 H 3.392000 3.873122 3.395842 2.149643 1.083514 42 H 8.599239 9.712147 9.736576 8.651607 7.385938 43 H 8.464774 9.675956 9.927434 9.023808 7.714053 31 32 33 34 35 31 C 0.000000 32 H 15.057698 0.000000 33 H 13.447747 4.164687 0.000000 34 H 10.120252 5.568107 6.084479 0.000000 35 H 9.972323 8.027530 6.989950 4.185320 0.000000 36 H 8.619995 6.894591 4.867185 3.980563 5.075994 37 H 6.627183 9.741462 9.759451 4.971496 7.439452 38 H 4.588163 11.771712 11.254500 6.884035 8.488784 39 H 2.671707 14.061525 13.147404 9.059944 9.897016 40 H 2.672989 13.255552 11.202624 8.618668 7.984168 41 H 4.603759 10.770583 8.884696 6.262443 6.127651 42 H 11.043842 5.193272 2.569259 4.791070 6.209938 43 H 11.286476 4.795484 3.539423 4.764890 7.280172 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604210 2.256707 0.000000 39 H 8.317350 4.704443 2.463046 0.000000 40 H 6.537901 6.330786 4.956913 4.297224 0.000000 41 H 4.120599 4.780253 4.292873 4.957262 2.486895 42 H 2.494094 7.490630 8.827334 10.679419 8.919824 43 H 3.224968 6.962234 8.494044 10.543574 9.465030 41 42 43 41 H 0.000000 42 H 6.569472 0.000000 43 H 7.089934 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253050 0.0636595 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4338511794 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000027 -0.000024 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 922 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3263 348. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001909 -0.000000272 0.000000148 2 9 -0.000000657 -0.000002800 0.000000360 3 9 -0.000001985 0.000001161 -0.000000213 4 8 0.000001205 0.000000550 0.000000309 5 1 0.000001474 0.000000747 -0.000000331 6 7 -0.000000477 0.000002249 -0.000000264 7 7 0.000000729 0.000001659 -0.000000045 8 7 -0.000000242 0.000002004 -0.000000564 9 7 0.000000285 0.000000017 -0.000000222 10 7 -0.000000384 -0.000001674 0.000000156 11 6 0.000000336 0.000001827 -0.000000294 12 6 -0.000000752 0.000002576 -0.000000358 13 6 0.000000183 0.000002069 -0.000000289 14 6 0.000000560 0.000001173 -0.000000157 15 6 -0.000000736 0.000000133 -0.000000068 16 6 -0.000000202 -0.000001132 0.000000166 17 6 -0.000001141 -0.000001419 0.000000184 18 6 -0.000002110 -0.000001921 0.000000100 19 6 -0.000002317 -0.000000673 -0.000000058 20 6 -0.000001802 0.000000525 -0.000000227 21 6 -0.000000132 0.000000589 0.000000156 22 6 0.000000575 0.000000085 -0.000000096 23 6 0.000001819 -0.000001007 0.000000316 24 6 0.000000914 -0.000000724 0.000000158 25 6 0.000000665 -0.000000834 0.000000213 26 6 0.000001354 -0.000001284 0.000000504 27 6 0.000001252 -0.000001483 0.000000241 28 6 0.000000118 -0.000001290 0.000000112 29 6 -0.000000710 -0.000000832 0.000000073 30 6 -0.000000362 -0.000000340 0.000000185 31 6 -0.000000127 -0.000001455 0.000000160 32 1 0.000000859 0.000001492 -0.000000188 33 1 -0.000001589 0.000002788 -0.000000596 34 1 0.000000625 -0.000001194 0.000000248 35 1 -0.000002616 -0.000002156 0.000000234 36 1 -0.000000662 0.000001211 -0.000000305 37 1 0.000002564 -0.000001362 0.000000340 38 1 0.000002302 -0.000001478 0.000000354 39 1 0.000001815 -0.000001841 0.000000351 40 1 -0.000001490 -0.000000591 -0.000000023 41 1 -0.000001004 -0.000000202 -0.000000011 42 1 -0.000000685 0.000002420 -0.000000449 43 1 0.000000639 0.000002687 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002800 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000085 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 48 DE= 7.73D-12 DEPred=-1.84D-11 R=-4.20D-01 Trust test=-4.20D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00211 0.00495 0.01040 0.01139 Eigenvalues --- 0.01306 0.01606 0.01638 0.01722 0.01810 Eigenvalues --- 0.01877 0.01903 0.01982 0.02064 0.02091 Eigenvalues --- 0.02132 0.02146 0.02160 0.02188 0.02204 Eigenvalues --- 0.02215 0.02246 0.02279 0.02408 0.02471 Eigenvalues --- 0.02517 0.02531 0.02608 0.02647 0.03048 Eigenvalues --- 0.03358 0.03394 0.04932 0.05456 0.05829 Eigenvalues --- 0.05905 0.06480 0.06538 0.07326 0.07564 Eigenvalues --- 0.08236 0.09152 0.09433 0.10267 0.11985 Eigenvalues --- 0.13037 0.14022 0.15776 0.15921 0.15989 Eigenvalues --- 0.15993 0.16004 0.16008 0.16096 0.16121 Eigenvalues --- 0.16513 0.17288 0.18189 0.20767 0.21546 Eigenvalues --- 0.22013 0.22172 0.22901 0.23041 0.23540 Eigenvalues --- 0.23813 0.24270 0.24290 0.24619 0.24967 Eigenvalues --- 0.25286 0.25399 0.25988 0.27393 0.28528 Eigenvalues --- 0.29392 0.29827 0.30904 0.31547 0.33112 Eigenvalues --- 0.33281 0.33650 0.34353 0.34693 0.35008 Eigenvalues --- 0.35090 0.35180 0.35257 0.35392 0.35429 Eigenvalues --- 0.35474 0.35552 0.35681 0.35891 0.35920 Eigenvalues --- 0.36399 0.36781 0.37673 0.40753 0.42021 Eigenvalues --- 0.42518 0.43186 0.45801 0.45971 0.46408 Eigenvalues --- 0.47001 0.47876 0.48421 0.49222 0.49467 Eigenvalues --- 0.51444 0.51955 0.52387 0.53250 0.53989 Eigenvalues --- 0.54735 0.56669 0.56937 0.59388 0.61457 Eigenvalues --- 0.65220 0.67228 1.29925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.34842613D-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: 0.41118 0.58882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 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0.00000 0.00000 2.50990 R32 2.79200 -0.00000 -0.00000 0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 -0.00000 -0.00000 -0.00000 2.05142 R34 2.58507 0.00000 0.00000 0.00000 0.00000 2.58507 R35 2.04090 0.00000 0.00000 -0.00000 0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 0.00000 0.00000 -0.00000 0.00000 2.04994 R41 2.64498 -0.00000 -0.00000 0.00000 0.00000 2.64498 R42 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 0.00000 0.00000 2.64304 R44 2.71832 -0.00000 -0.00000 0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 -0.00000 -0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27738 -0.00000 -0.00000 -0.00000 -0.00000 2.27738 A8 1.95016 0.00000 -0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 -0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 -0.00000 -0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 -0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 -0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 -0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 -0.00000 -0.00000 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3.14093 A77 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 D1 0.01120 -0.00000 -0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D3 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12432 0.00000 -0.00000 -0.00000 -0.00000 3.12432 D5 -0.87220 0.00000 -0.00000 -0.00000 -0.00000 -0.87220 D6 1.68099 -0.00000 -0.00000 -0.00000 -0.00001 1.68099 D7 2.90137 -0.00000 -0.00000 -0.00000 -0.00001 2.90137 D8 -0.00777 -0.00000 -0.00000 -0.00000 -0.00000 -0.00777 D9 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D10 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D11 -3.12391 0.00000 0.00000 0.00000 0.00000 -3.12391 D12 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D13 3.13386 -0.00000 0.00000 0.00000 0.00000 3.13386 D14 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D15 -3.13665 0.00000 -0.00000 -0.00000 -0.00000 -3.13665 D16 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D17 3.12694 0.00000 -0.00000 -0.00000 -0.00000 3.12694 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0.00000 0.00000 0.00001 -0.88287 D37 2.88725 0.00000 0.00000 0.00000 0.00001 2.88725 D38 1.58454 0.00000 0.00000 0.00000 0.00001 1.58454 D39 -0.04596 -0.00000 -0.00000 -0.00000 -0.00000 -0.04596 D40 -2.56341 -0.00000 0.00000 0.00000 0.00000 -2.56341 D41 2.45549 -0.00000 -0.00000 -0.00000 -0.00000 2.45548 D42 -0.06197 -0.00000 -0.00000 -0.00000 -0.00000 -0.06197 D43 0.07343 0.00000 0.00000 -0.00000 0.00000 0.07343 D44 2.66086 0.00000 0.00000 0.00000 0.00000 2.66087 D45 -2.38610 0.00000 -0.00000 -0.00000 -0.00000 -2.38610 D46 0.20133 0.00000 0.00000 0.00000 0.00000 0.20133 D47 -2.89083 0.00000 0.00000 0.00000 0.00001 -2.89082 D48 0.26531 0.00000 0.00000 0.00000 0.00001 0.26531 D49 -0.30399 0.00000 0.00000 0.00000 0.00001 -0.30398 D50 2.85215 0.00000 0.00000 0.00000 0.00001 2.85215 D51 2.26904 0.00000 0.00001 0.00000 0.00001 2.26905 D52 -0.85801 0.00000 0.00001 0.00000 0.00001 -0.85800 D53 0.10423 -0.00000 -0.00001 -0.00001 -0.00001 0.10421 D54 3.08566 -0.00000 -0.00001 -0.00000 -0.00001 3.08565 D55 -2.44254 -0.00000 -0.00001 -0.00000 -0.00001 -2.44255 D56 0.53890 -0.00000 -0.00000 -0.00000 -0.00001 0.53889 D57 1.27788 -0.00000 -0.00001 -0.00001 -0.00001 1.27786 D58 -2.02387 -0.00000 -0.00001 -0.00001 -0.00001 -2.02388 D59 -0.19088 0.00000 -0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 -0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D64 -0.20459 0.00000 -0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 -0.00000 -0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 0.00000 -0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 -0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 0.00000 -0.00000 -0.00000 -0.00000 0.53948 D69 0.51686 0.00000 -0.00000 -0.00000 -0.00000 0.51686 D70 -2.40517 -0.00000 -0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 D73 2.71970 0.00000 0.00000 0.00000 0.00001 2.71970 D74 -0.25449 0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14574 0.00000 0.00000 0.00000 0.00001 -0.14573 D76 2.98316 0.00000 0.00000 0.00000 0.00000 2.98316 D77 1.17051 0.00000 0.00000 0.00000 0.00001 1.17052 D78 -1.98378 0.00000 0.00000 0.00000 0.00001 -1.98378 D79 -2.75771 0.00000 0.00000 0.00000 0.00001 -2.75771 D80 0.37118 0.00000 0.00000 0.00000 0.00000 0.37118 D81 0.01200 -0.00000 0.00000 -0.00000 0.00000 0.01200 D82 -3.13795 -0.00000 -0.00000 -0.00000 -0.00000 -3.13795 D83 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D84 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D85 -3.00634 0.00000 0.00003 0.00000 0.00003 -3.00631 D86 0.13593 0.00000 0.00003 0.00000 0.00003 0.13596 D87 0.14396 0.00000 0.00003 0.00000 0.00003 0.14399 D88 -2.99695 0.00000 0.00003 0.00000 0.00003 -2.99692 D89 -3.13339 -0.00000 0.00000 -0.00000 0.00000 -3.13339 D90 0.01859 0.00000 0.00000 0.00000 0.00000 0.01859 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12368 D93 3.13488 -0.00000 -0.00000 0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13672 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 -0.00000 -0.00000 3.12749 D100 -0.00909 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.827693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578323 5.333680 7.261297 2 9 0 -1.127526 7.968418 3.817402 3 9 0 3.875551 9.622289 3.827603 4 8 0 3.099164 5.642126 4.899183 5 1 0 3.278978 5.389134 3.971805 6 7 0 5.299218 7.394285 0.962004 7 7 0 4.424398 5.993425 2.492952 8 7 0 4.969135 7.070876 3.098486 9 7 0 2.035432 7.549771 8.474666 10 7 0 -0.329083 9.373852 15.482055 11 6 0 4.644372 6.235755 1.212889 12 6 0 5.481503 7.894441 2.169877 13 6 0 4.924531 7.192423 4.546630 14 6 0 3.516941 6.947947 5.055011 15 6 0 2.405355 8.022703 4.909230 16 6 0 1.045688 7.535057 4.562273 17 6 0 0.101532 8.394998 4.137206 18 6 0 0.338404 9.827032 4.264425 19 6 0 1.627492 10.192300 4.201373 20 6 0 2.655264 9.363440 4.345385 21 6 0 3.040032 7.600910 6.286244 22 6 0 2.257431 6.937839 7.349618 23 6 0 0.953179 5.546244 8.843935 24 6 0 1.296776 6.773817 9.340234 25 6 0 0.946971 7.315625 10.666764 26 6 0 0.339232 6.516357 11.643360 27 6 0 0.007361 7.041431 12.881994 28 6 0 0.286497 8.384016 13.162369 29 6 0 0.898737 9.190785 12.197757 30 6 0 1.225311 8.656051 10.960536 31 6 0 -0.054494 8.932871 14.447549 32 1 0 4.320381 5.552460 0.441571 33 1 0 5.958799 8.830818 2.419591 34 1 0 0.815540 6.482138 4.667147 35 1 0 -0.478177 10.461960 4.602251 36 1 0 3.661846 8.394651 6.688459 37 1 0 0.371226 4.765999 9.311845 38 1 0 0.130197 5.471128 11.441977 39 1 0 -0.462000 6.420118 13.636360 40 1 0 1.113228 10.229568 12.422736 41 1 0 1.699645 9.270363 10.204474 42 1 0 5.293332 8.179818 4.814261 43 1 0 5.569278 6.427080 4.988215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111151 0.000000 3 F 5.954803 5.269362 0.000000 4 O 2.826248 4.944370 4.194373 0.000000 5 H 3.703520 5.108211 4.277417 0.977941 0.000000 6 N 7.600805 7.055917 3.899036 4.838561 4.142571 7 N 5.592183 6.039753 3.905275 2.769405 1.965746 8 N 5.643088 6.204167 2.870059 2.963212 2.539207 9 N 2.567542 5.645323 5.410783 4.189835 5.146894 10 N 9.356391 11.776115 12.392212 11.733535 12.703619 11 C 6.840880 6.565091 4.347002 4.040895 3.192599 12 C 6.907595 6.811686 2.883157 4.265862 3.791388 13 C 4.692701 6.145025 2.742555 2.420677 2.508011 14 C 3.351387 4.913665 2.964328 1.379851 1.913076 15 C 3.667021 3.698146 2.426946 2.479641 2.928766 16 C 3.523420 2.337839 3.592270 2.813088 3.152971 17 C 4.616549 1.339712 3.980618 4.140618 4.377070 18 C 5.541557 2.408988 3.569895 5.053529 5.331749 19 C 5.742103 3.561350 2.349125 4.832892 5.084340 20 C 5.089333 4.066245 1.350631 3.788393 4.040258 21 C 2.868389 4.857857 3.290741 2.400890 3.210246 22 C 1.744223 4.999657 4.714783 2.896898 3.853786 23 C 1.714856 5.955022 7.093518 4.491716 5.401081 24 C 2.544650 6.148656 6.719597 4.924659 5.887827 25 C 3.990479 7.186336 7.789185 6.379461 7.346571 26 C 4.704950 8.093545 9.123510 7.339308 8.292497 27 C 6.080836 9.182270 10.178690 8.674247 9.634575 28 C 6.767276 9.460475 10.077326 9.149279 10.118831 29 C 6.301408 8.708058 8.894218 8.408570 9.369333 30 C 4.984690 7.552022 7.670471 7.023893 7.983274 31 C 8.201371 10.727609 11.344770 10.580447 11.550382 32 H 7.353598 6.849291 5.312871 4.622739 3.684256 33 H 7.406798 7.274175 2.636066 4.949106 4.629903 34 H 2.937755 2.589710 4.464196 2.444259 2.783287 35 H 6.131800 2.693584 4.501120 6.009688 6.344072 36 H 3.746833 5.600243 3.120458 3.330843 4.069390 37 H 2.446240 6.533807 8.120391 5.261257 6.112229 38 H 4.426516 8.121111 9.446613 7.186943 8.107096 39 H 6.781202 9.962534 11.192854 9.467070 10.414484 40 H 7.129270 9.175268 9.048510 9.032852 9.976899 41 H 4.916755 7.105113 6.747066 6.577908 7.510286 42 H 5.281077 6.501218 2.250404 3.355811 3.543342 43 H 4.721244 6.970918 3.798038 2.593365 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626482 6.143229 0.000000 10 N 15.698036 14.238667 13.664830 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827300 15.433471 12 C 1.319978 2.199025 1.342794 7.193370 14.600193 13 C 3.609803 2.430086 1.453920 4.889178 12.326500 14 C 4.486472 2.880752 2.439665 3.775063 11.375419 15 C 4.934566 3.746051 3.279898 3.615639 11.003971 16 C 5.574430 4.251400 4.213261 4.035669 11.158530 17 C 6.172461 5.211362 5.150320 4.823685 11.395138 18 C 6.436918 5.876224 5.513572 5.078578 11.246605 19 C 5.639500 5.326531 4.703851 5.040875 11.478320 20 C 4.723910 4.233006 3.487779 4.552423 11.529608 21 C 5.787412 4.346209 3.763532 2.408533 9.952748 22 C 7.089599 5.401376 5.044121 1.299799 8.874725 23 C 9.188479 7.251504 7.173743 2.306892 7.769132 24 C 9.305872 7.568111 7.248026 1.377289 6.864806 25 C 10.636287 8.980641 8.574178 2.458631 5.389957 26 C 11.809470 10.034541 9.734391 3.739741 4.831925 27 C 13.046624 11.337580 10.969826 4.878116 3.509088 28 C 13.227087 11.690749 11.177351 5.072406 2.596085 29 C 12.199746 10.809100 10.191118 4.224501 3.511077 30 C 10.870115 9.435237 8.851035 2.838961 4.834823 31 C 14.590730 13.100122 12.550103 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587250 16.199898 33 H 2.150171 3.226541 2.130195 7.327880 14.507250 34 H 5.887568 4.241440 4.478800 4.138258 11.253195 35 H 7.486008 6.960760 6.590445 5.458450 10.935097 36 H 6.039371 4.893838 4.043425 2.559215 9.706373 37 H 10.045537 8.026959 8.065919 3.349602 7.732673 38 H 11.842598 9.939718 9.776929 4.093361 5.635994 39 H 13.956358 12.175158 11.872973 5.844345 3.485514 40 H 12.526360 11.292004 10.572936 4.859941 3.488831 41 H 10.094545 8.810798 8.125415 2.462808 5.655025 42 H 3.931537 3.305123 2.068512 4.940591 12.117718 43 H 4.149553 2.779414 2.084640 5.089582 12.393337 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066967 3.616539 1.516420 0.000000 15 C 4.676464 4.121066 2.677142 1.553053 0.000000 16 C 5.084987 5.052640 3.893978 2.587389 1.485555 17 C 5.818192 5.750220 4.987498 3.821170 2.458094 18 C 6.383613 5.879924 5.296543 4.360878 2.818451 19 C 5.804038 4.925498 4.470898 3.850265 2.411076 20 C 4.852989 3.857255 3.146965 2.660952 1.475788 21 C 5.493313 4.794936 2.597009 1.473003 1.573814 22 C 6.621923 6.175714 3.877496 2.617573 2.674753 23 C 8.504893 8.400166 6.078517 4.784724 4.870685 24 C 8.806228 8.377455 6.026150 4.829347 4.735236 25 C 10.208460 9.648528 7.300151 6.183179 5.981308 26 C 11.287503 10.866874 8.476180 7.327377 7.203226 27 C 12.582488 12.059988 9.678825 8.578319 8.383212 28 C 12.899465 12.168100 9.857090 8.844621 8.528447 29 C 11.976198 11.101380 8.873569 7.931213 7.533721 30 C 10.609639 9.796474 7.547491 6.560824 6.197737 31 C 14.300700 13.508028 11.218202 10.242795 9.892361 32 H 1.080182 3.133707 4.461612 4.886382 5.452468 33 H 3.149318 1.080264 2.877211 4.056269 4.413425 34 H 5.162611 5.477423 4.171670 2.768570 2.226983 35 H 7.455810 6.930107 6.315237 5.339873 3.789323 36 H 5.967249 4.896830 2.761731 2.186802 2.209699 37 H 9.274322 9.322541 7.023346 5.725124 5.841816 38 H 11.206992 10.976372 8.572881 7.378642 7.373171 39 H 13.433230 12.999196 10.594072 9.473654 9.324849 40 H 12.412904 11.386648 9.261929 8.416070 7.936789 41 H 9.936240 8.986120 6.835856 5.934067 5.485826 42 H 4.143720 2.666386 1.087470 2.175094 2.893806 43 H 3.891677 3.178661 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328181 0.000000 21 C 2.637009 3.726086 4.042544 3.613483 2.649809 22 C 3.097464 4.134102 4.642038 4.571629 3.881652 23 C 4.721924 5.567226 6.298810 6.602569 6.140442 24 C 4.844733 5.579277 6.000369 6.180881 5.787932 25 C 6.109231 6.671952 6.904163 7.109125 6.860878 26 C 7.188785 7.741327 8.087599 8.399724 8.168864 27 C 8.398782 8.849425 9.062651 9.375819 9.234544 28 C 8.675180 9.027065 9.014344 9.239460 9.182023 29 C 7.814323 8.138876 7.978505 8.091742 8.048289 30 C 6.498204 6.920178 6.855342 6.943206 6.804807 31 C 10.044051 10.325543 10.229854 10.459416 10.468137 32 H 5.624455 6.287800 6.981570 6.551021 5.704029 33 H 5.514413 6.119454 5.998725 4.877356 3.860792 34 H 1.082869 2.109426 3.402669 3.826423 3.433658 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380037 4.355792 3.681811 2.727958 37 H 5.539044 6.326077 7.147837 7.559092 7.142759 38 H 7.240735 7.868260 8.398482 8.772554 8.478659 39 H 9.265811 9.718624 10.004043 10.373732 10.232433 40 H 8.309742 8.546296 8.204902 8.237516 8.268715 41 H 5.939139 6.334979 6.119398 6.073911 5.937238 42 H 4.303684 5.240181 5.250423 4.226594 2.929199 43 H 4.676741 5.873088 6.280573 5.507602 4.186516 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096661 4.721585 3.025696 2.507502 1.400684 27 C 7.281074 5.973335 4.408636 3.778660 2.421837 28 C 7.448242 6.305877 5.210210 4.268738 2.793874 29 C 6.485279 5.516001 4.953158 3.763723 2.421259 30 C 5.124016 4.129922 3.771598 2.484610 1.400184 31 C 8.829333 7.726951 6.624586 5.707198 4.232346 32 H 6.324211 7.341400 9.051950 9.477347 10.910693 33 H 4.998288 6.448927 8.781620 8.594243 9.768833 34 H 2.970099 3.079344 4.282570 4.706847 6.058662 35 H 4.837275 5.239371 6.648679 6.261097 6.979169 36 H 1.085567 2.128806 4.482899 3.905454 4.935763 37 H 4.930873 3.482096 1.079996 2.211059 2.944127 38 H 6.291637 4.839810 2.726309 2.734086 2.161074 39 H 8.226950 6.869240 5.072842 4.655652 3.406704 40 H 6.948306 6.154771 5.896351 4.634406 3.406192 41 H 4.465001 3.728538 4.034518 2.672443 2.145048 42 H 2.753040 4.145750 6.481582 6.199494 7.340945 43 H 3.075686 4.099442 6.078718 6.108565 7.375714 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927227 13.250785 13.642164 12.773135 11.395629 33 H 11.046004 12.168952 12.156559 11.015732 9.766483 34 H 6.992539 8.273432 8.721573 8.003361 6.670874 35 H 8.112531 8.971617 8.841844 7.823266 6.825758 36 H 6.254503 7.317537 7.301001 6.214577 4.925005 37 H 2.915603 4.249230 5.284294 5.309001 4.310469 38 H 1.084783 2.134148 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599233 9.712143 9.736580 8.651620 7.385952 43 H 8.464769 9.675954 9.927445 9.023831 7.714076 31 32 33 34 35 31 C 0.000000 32 H 15.057694 0.000000 33 H 13.447747 4.164686 0.000000 34 H 10.120243 5.568097 6.084482 0.000000 35 H 9.972338 8.027491 6.989942 4.185319 0.000000 36 H 8.619997 6.894587 4.867183 3.980561 5.076004 37 H 6.627181 9.741463 9.759451 4.971495 7.439471 38 H 4.588163 11.771711 11.254491 6.884051 8.488838 39 H 2.671707 14.061524 13.147397 9.059952 9.897064 40 H 2.672989 13.255545 11.202632 8.618643 7.984144 41 H 4.603759 10.770577 8.884706 6.262414 6.127619 42 H 11.043847 5.193271 2.569259 4.791072 6.209947 43 H 11.286487 4.795485 3.539423 4.764886 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604200 2.256715 0.000000 39 H 8.317344 4.704445 2.463046 0.000000 40 H 6.537913 6.330782 4.956913 4.297225 0.000000 41 H 4.120615 4.780248 4.292873 4.957262 2.486895 42 H 2.494096 7.490630 8.827320 10.679411 8.919844 43 H 3.224975 6.962234 8.494026 10.543565 9.465062 41 42 43 41 H 0.000000 42 H 6.569495 0.000000 43 H 7.089970 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253055 0.0636595 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4341957360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000013 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2893 913. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1913 11. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001845 -0.000000456 0.000000170 2 9 -0.000000689 -0.000002800 0.000000386 3 9 -0.000002029 0.000001256 -0.000000299 4 8 0.000001324 0.000000686 -0.000000023 5 1 0.000001408 0.000000782 -0.000000034 6 7 -0.000000578 0.000002251 -0.000000391 7 7 0.000000753 0.000001647 -0.000000246 8 7 -0.000000082 0.000002085 -0.000000321 9 7 0.000000234 -0.000000066 0.000000013 10 7 -0.000000388 -0.000001639 0.000000232 11 6 0.000000418 0.000001710 -0.000000218 12 6 -0.000000803 0.000002481 -0.000000397 13 6 -0.000000007 0.000002107 -0.000000296 14 6 0.000000311 0.000001100 -0.000000134 15 6 -0.000000627 -0.000000056 -0.000000071 16 6 -0.000000285 -0.000000943 0.000000095 17 6 -0.000000919 -0.000001751 0.000000239 18 6 -0.000002199 -0.000001668 0.000000163 19 6 -0.000002530 -0.000000389 -0.000000087 20 6 -0.000001583 0.000000191 -0.000000087 21 6 -0.000000115 0.000000672 -0.000000118 22 6 0.000000617 0.000000129 0.000000027 23 6 0.000001887 -0.000000896 0.000000240 24 6 0.000000953 -0.000000582 0.000000101 25 6 0.000000679 -0.000000804 0.000000175 26 6 0.000001396 -0.000001253 0.000000310 27 6 0.000001181 -0.000001237 0.000000351 28 6 0.000000102 -0.000001208 0.000000282 29 6 -0.000000722 -0.000000915 0.000000288 30 6 -0.000000350 -0.000000567 0.000000114 31 6 -0.000000088 -0.000001595 -0.000000102 32 1 0.000000863 0.000001456 -0.000000183 33 1 -0.000001551 0.000002894 -0.000000509 34 1 0.000000628 -0.000001179 0.000000201 35 1 -0.000002549 -0.000002233 0.000000197 36 1 -0.000000683 0.000001214 -0.000000220 37 1 0.000002562 -0.000001354 0.000000347 38 1 0.000002224 -0.000001453 0.000000312 39 1 0.000001751 -0.000001807 0.000000311 40 1 -0.000001427 -0.000000666 -0.000000005 41 1 -0.000000918 -0.000000241 -0.000000027 42 1 -0.000000731 0.000002443 -0.000000407 43 1 0.000000718 0.000002655 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002894 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 0.000000346 RMS 0.000000055 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 49 DE= -7.73D-12 DEPred=-3.83D-11 R= 2.02D-01 Trust test= 2.02D-01 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00099 0.00226 0.00366 0.01054 0.01130 Eigenvalues --- 0.01336 0.01605 0.01638 0.01724 0.01803 Eigenvalues --- 0.01876 0.01881 0.01988 0.02061 0.02090 Eigenvalues --- 0.02132 0.02148 0.02159 0.02189 0.02204 Eigenvalues --- 0.02215 0.02243 0.02278 0.02415 0.02467 Eigenvalues --- 0.02517 0.02530 0.02604 0.02646 0.03046 Eigenvalues --- 0.03351 0.03380 0.05010 0.05407 0.05818 Eigenvalues --- 0.05862 0.06436 0.06537 0.07329 0.07455 Eigenvalues --- 0.08234 0.09188 0.09389 0.10726 0.12080 Eigenvalues --- 0.13046 0.13858 0.15771 0.15904 0.15986 Eigenvalues --- 0.15992 0.16004 0.16009 0.16094 0.16114 Eigenvalues --- 0.16462 0.17218 0.18096 0.20746 0.21434 Eigenvalues --- 0.21995 0.22142 0.22651 0.22965 0.23449 Eigenvalues --- 0.23824 0.24215 0.24286 0.24556 0.24885 Eigenvalues --- 0.25139 0.25226 0.25988 0.27290 0.28109 Eigenvalues --- 0.29299 0.29803 0.30732 0.31347 0.33034 Eigenvalues --- 0.33298 0.33577 0.34316 0.34659 0.35014 Eigenvalues --- 0.35091 0.35183 0.35236 0.35384 0.35428 Eigenvalues --- 0.35474 0.35538 0.35669 0.35879 0.35909 Eigenvalues --- 0.36146 0.36544 0.37614 0.40542 0.42020 Eigenvalues --- 0.42536 0.43272 0.45706 0.45832 0.46202 Eigenvalues --- 0.46850 0.47864 0.48315 0.48977 0.49252 Eigenvalues --- 0.51233 0.51602 0.51919 0.53250 0.53788 Eigenvalues --- 0.54793 0.56307 0.56914 0.59362 0.60723 Eigenvalues --- 0.64796 0.67158 1.29791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.70354040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65227 0.34773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 -0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 -0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 0.00000 -0.00000 2.49678 R11 2.53751 0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 -0.00000 0.00000 0.00000 2.74751 R13 2.45626 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2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 0.00000 -0.00000 0.00000 0.00000 2.58507 R35 2.04090 0.00000 -0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 -0.00000 0.00000 0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 0.00000 0.00000 2.64691 R38 2.64596 -0.00000 -0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 0.00000 -0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 -0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 0.00000 2.62074 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A1 1.55200 0.00000 -0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 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2.08656 -0.00000 -0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 -0.00000 -0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 -0.00000 0.00000 -0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 0.00000 -0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 -0.00000 -0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 0.00000 -0.00000 0.00000 0.00000 2.09055 A67 2.09722 0.00000 -0.00000 0.00000 -0.00000 2.09722 A68 2.09173 -0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 0.00000 -0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 -0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 -0.00000 0.00000 -0.00000 0.00000 2.10539 A74 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07532 A75 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 -0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 -0.00000 0.00000 0.00000 -0.01257 D4 3.12432 -0.00000 0.00000 0.00000 0.00000 3.12432 D5 -0.87220 -0.00000 0.00000 -0.00000 -0.00000 -0.87221 D6 1.68099 0.00000 0.00000 -0.00001 -0.00000 1.68098 D7 2.90137 0.00000 0.00000 -0.00000 -0.00000 2.90136 D8 -0.00777 0.00000 0.00000 0.00000 0.00000 -0.00777 D9 3.13390 0.00000 0.00000 -0.00000 -0.00000 3.13390 D10 0.00722 -0.00000 -0.00000 -0.00000 -0.00000 0.00722 D11 -3.12391 -0.00000 -0.00000 0.00000 0.00000 -3.12391 D12 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D13 3.13386 0.00000 -0.00000 0.00000 0.00000 3.13386 D14 0.00502 -0.00000 -0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 -0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 -0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D18 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D19 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D20 -0.86290 -0.00000 -0.00000 0.00001 0.00000 -0.86290 D21 -3.01220 -0.00000 -0.00000 0.00001 0.00000 -3.01219 D22 1.19221 -0.00000 -0.00000 0.00001 0.00000 1.19222 D23 2.26931 -0.00000 -0.00000 0.00001 0.00001 2.26931 D24 0.12001 -0.00000 -0.00000 0.00001 0.00001 0.12002 D25 -1.95877 0.00000 -0.00000 0.00001 0.00001 -1.95876 D26 -0.00649 -0.00000 -0.00000 0.00000 -0.00000 -0.00649 D27 -3.13676 -0.00000 -0.00000 0.00000 -0.00000 -3.13676 D28 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D29 -3.13754 0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.18934 -0.00000 -0.00000 0.00000 -0.00000 1.18934 D31 -1.32372 -0.00000 -0.00000 0.00000 -0.00000 -1.32372 D32 -2.62643 -0.00000 -0.00000 0.00000 -0.00000 -2.62643 D33 -2.98733 -0.00000 -0.00000 0.00000 -0.00000 -2.98733 D34 0.78280 0.00000 -0.00000 0.00000 -0.00000 0.78280 D35 -0.51992 -0.00000 -0.00000 0.00000 -0.00000 -0.51992 D36 -0.88287 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 3.08566 D55 -2.44255 0.00000 0.00000 -0.00000 0.00000 -2.44255 D56 0.53889 -0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 -0.00000 0.00001 0.00000 0.00001 1.27787 D58 -2.02388 -0.00000 0.00000 0.00000 0.00001 -2.02388 D59 -0.19088 -0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 -0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20459 D65 -0.01794 -0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 -0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71970 0.00000 -0.00000 0.00000 -0.00000 2.71970 D74 -0.25449 0.00000 -0.00000 0.00000 -0.00000 -0.25449 D75 -0.14573 -0.00000 -0.00000 0.00000 0.00000 -0.14573 D76 2.98316 -0.00000 -0.00000 0.00000 0.00000 2.98316 D77 1.17052 -0.00000 -0.00000 0.00000 -0.00000 1.17052 D78 -1.98378 -0.00000 -0.00000 0.00000 0.00000 -1.98378 D79 -2.75771 -0.00000 -0.00000 0.00000 0.00000 -2.75771 D80 0.37118 -0.00000 -0.00000 0.00000 0.00000 0.37118 D81 0.01200 0.00000 -0.00000 -0.00000 -0.00000 0.01200 D82 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D83 -3.12439 -0.00000 -0.00000 -0.00000 -0.00000 -3.12439 D84 0.00884 -0.00000 -0.00000 -0.00000 -0.00000 0.00884 D85 -3.00631 -0.00000 -0.00001 -0.00001 -0.00002 -3.00633 D86 0.13596 -0.00000 -0.00001 -0.00001 -0.00002 0.13594 D87 0.14399 -0.00000 -0.00001 -0.00001 -0.00002 0.14397 D88 -2.99692 -0.00000 -0.00001 -0.00001 -0.00002 -2.99694 D89 -3.13339 0.00000 -0.00000 -0.00000 -0.00000 -3.13339 D90 0.01859 -0.00000 -0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12368 -0.00000 -0.00000 -0.00000 -0.00000 -3.12368 D93 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13672 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D99 3.12749 -0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.255378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578331 5.333677 7.261298 2 9 0 -1.127530 7.968408 3.817413 3 9 0 3.875542 9.622289 3.827594 4 8 0 3.099170 5.642125 4.899184 5 1 0 3.278982 5.389135 3.971805 6 7 0 5.299222 7.394286 0.962003 7 7 0 4.424397 5.993430 2.492951 8 7 0 4.969135 7.070880 3.098485 9 7 0 2.035433 7.549770 8.474665 10 7 0 -0.329084 9.373856 15.482051 11 6 0 4.644374 6.235757 1.212887 12 6 0 5.481506 7.894443 2.169875 13 6 0 4.924531 7.192428 4.546628 14 6 0 3.516943 6.947948 5.055010 15 6 0 2.405355 8.022700 4.909229 16 6 0 1.045687 7.535052 4.562276 17 6 0 0.101527 8.394991 4.137214 18 6 0 0.338396 9.827025 4.264435 19 6 0 1.627484 10.192296 4.201377 20 6 0 2.655258 9.363438 4.345383 21 6 0 3.040033 7.600911 6.286243 22 6 0 2.257434 6.937839 7.349618 23 6 0 0.953185 5.546242 8.843936 24 6 0 1.296778 6.773817 9.340234 25 6 0 0.946971 7.315625 10.666763 26 6 0 0.339212 6.516364 11.643353 27 6 0 0.007341 7.041439 12.881985 28 6 0 0.286497 8.384019 13.162367 29 6 0 0.898755 9.190781 12.197762 30 6 0 1.225330 8.656046 10.960542 31 6 0 -0.054495 8.932874 14.447546 32 1 0 4.320383 5.552461 0.441570 33 1 0 5.958803 8.830820 2.419589 34 1 0 0.815543 6.482132 4.667148 35 1 0 -0.478184 10.461951 4.602266 36 1 0 3.661845 8.394654 6.688457 37 1 0 0.371235 4.765995 9.311846 38 1 0 0.130162 5.471139 11.441963 39 1 0 -0.462035 6.420130 13.636346 40 1 0 1.113260 10.229560 12.422745 41 1 0 1.699678 9.270353 10.204484 42 1 0 5.293329 8.179826 4.814258 43 1 0 5.569282 6.427088 4.988214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111148 0.000000 3 F 5.954804 5.269361 0.000000 4 O 2.826248 4.944372 4.194373 0.000000 5 H 3.703520 5.108213 4.277415 0.977941 0.000000 6 N 7.600807 7.055929 3.899036 4.838563 4.142573 7 N 5.592182 6.039755 3.905271 2.769404 1.965746 8 N 5.643088 6.204171 2.870058 2.963212 2.539207 9 N 2.567542 5.645316 5.410786 4.189835 5.146894 10 N 9.356391 11.776102 12.392214 11.733534 12.703619 11 C 6.840880 6.565098 4.346999 4.040896 3.192599 12 C 6.907596 6.811697 2.883159 4.265863 3.791389 13 C 4.692702 6.145026 2.742556 2.420677 2.508012 14 C 3.351387 4.913666 2.964329 1.379851 1.913076 15 C 3.667021 3.698146 2.426947 2.479641 2.928764 16 C 3.523419 2.337839 3.592269 2.813089 3.152970 17 C 4.616546 1.339712 3.980617 4.140620 4.377071 18 C 5.541552 2.408988 3.569895 5.053530 5.331749 19 C 5.742100 3.561349 2.349125 4.832892 5.084340 20 C 5.089332 4.066245 1.350631 3.788393 4.040257 21 C 2.868389 4.857855 3.290744 2.400890 3.210245 22 C 1.744223 4.999653 4.714785 2.896898 3.853786 23 C 1.714856 5.955015 7.093519 4.491716 5.401081 24 C 2.544650 6.148647 6.719599 4.924659 5.887827 25 C 3.990479 7.186326 7.789188 6.379462 7.346571 26 C 4.704951 8.093522 9.123512 7.339310 8.292499 27 C 6.080837 9.182247 10.178691 8.674249 9.634576 28 C 6.767276 9.460463 10.077328 9.149279 10.118831 29 C 6.301409 8.708058 8.894221 8.408569 9.369332 30 C 4.984691 7.552025 7.670475 7.023891 7.983272 31 C 8.201372 10.727596 11.344772 10.580447 11.550382 32 H 7.353599 6.849298 5.312866 4.622740 3.684257 33 H 7.406801 7.274186 2.636073 4.949108 4.629904 34 H 2.937756 2.589710 4.464195 2.444260 2.783285 35 H 6.131794 2.693585 4.501120 6.009688 6.344072 36 H 3.746833 5.600241 3.120463 3.330843 4.069390 37 H 2.446240 6.533800 8.120393 5.261257 6.112228 38 H 4.426517 8.121078 9.446615 7.186947 8.107100 39 H 6.781202 9.962504 11.192855 9.467073 10.414486 40 H 7.129270 9.175276 9.048513 9.032850 9.976897 41 H 4.916756 7.105128 6.747071 6.577905 7.510283 42 H 5.281077 6.501217 2.250405 3.355811 3.543343 43 H 4.721245 6.970921 3.798039 2.593366 2.712178 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192472 6.626481 6.143229 0.000000 10 N 15.698036 14.238666 13.664829 7.617197 0.000000 11 C 1.354237 1.321240 2.087673 7.827300 15.433470 12 C 1.319978 2.199025 1.342794 7.193372 14.600194 13 C 3.609803 2.430087 1.453920 4.889178 12.326500 14 C 4.486474 2.880751 2.439665 3.775063 11.375418 15 C 4.934569 3.746048 3.279897 3.615638 11.003969 16 C 5.574436 4.251398 4.213263 4.035667 11.158526 17 C 6.172471 5.211363 5.150323 4.823679 11.395128 18 C 6.436930 5.876225 5.513575 5.078569 11.246591 19 C 5.639509 5.326530 4.703854 5.040869 11.478310 20 C 4.723915 4.233003 3.487779 4.552422 11.529605 21 C 5.787414 4.346208 3.763532 2.408533 9.952747 22 C 7.089601 5.401375 5.044121 1.299799 8.874724 23 C 9.188480 7.251503 7.173743 2.306892 7.769133 24 C 9.305874 7.568110 7.248026 1.377289 6.864806 25 C 10.636289 8.980640 8.574179 2.458631 5.389957 26 C 11.809474 10.034543 9.734395 3.739742 4.831924 27 C 13.046627 11.337581 10.969829 4.878117 3.509088 28 C 13.227089 11.690748 11.177351 5.072405 2.596084 29 C 12.199746 10.809097 10.191115 4.224500 3.511077 30 C 10.870116 9.435234 8.851032 2.838960 4.834822 31 C 14.590731 13.100121 12.550103 6.477351 1.157612 32 H 2.149719 2.100818 3.128205 8.587250 16.199898 33 H 2.150171 3.226541 2.130195 7.327883 14.507251 34 H 5.887571 4.241437 4.478801 4.138258 11.253195 35 H 7.486020 6.960761 6.590448 5.458438 10.935077 36 H 6.039372 4.893837 4.043425 2.559216 9.706372 37 H 10.045539 8.026958 8.065919 3.349602 7.732675 38 H 11.842603 9.939722 9.776936 4.093364 5.635993 39 H 13.956361 12.175161 11.872978 5.844346 3.485513 40 H 12.526359 11.291999 10.572931 4.859939 3.488831 41 H 10.094543 8.810793 8.125408 2.462805 5.655025 42 H 3.931536 3.305123 2.068511 4.940591 12.117717 43 H 4.149552 2.779417 2.084640 5.089582 12.393336 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066968 3.616541 1.516420 0.000000 15 C 4.676464 4.121070 2.677141 1.553053 0.000000 16 C 5.084989 5.052646 3.893979 2.587389 1.485555 17 C 5.818198 5.750229 4.987499 3.821171 2.458094 18 C 6.383619 5.879934 5.296543 4.360877 2.818451 19 C 5.804042 4.925506 4.470898 3.850265 2.411075 20 C 4.852989 3.857260 3.146964 2.660951 1.475788 21 C 5.493314 4.794938 2.597008 1.473003 1.573814 22 C 6.621923 6.175716 3.877496 2.617573 2.674753 23 C 8.504893 8.400168 6.078518 4.784725 4.870684 24 C 8.806229 8.377457 6.026150 4.829347 4.735235 25 C 10.208461 9.648530 7.300152 6.183179 5.981307 26 C 11.287505 10.866879 8.476185 7.327379 7.203222 27 C 12.582490 12.059991 9.678829 8.578320 8.383208 28 C 12.899465 12.168101 9.857090 8.844621 8.528446 29 C 11.976198 11.101379 8.873564 7.931211 7.533722 30 C 10.609638 9.796473 7.547487 6.560822 6.197739 31 C 14.300700 13.508029 11.218201 10.242794 9.892359 32 H 1.080182 3.133708 4.461613 4.886382 5.452467 33 H 3.149318 1.080264 2.877211 4.056271 4.413430 34 H 5.162612 5.477427 4.171670 2.768570 2.226984 35 H 7.455817 6.930117 6.315236 5.339872 3.789323 36 H 5.967250 4.896832 2.761731 2.186803 2.209699 37 H 9.274322 9.322543 7.023346 5.725124 5.841815 38 H 11.206996 10.976379 8.572891 7.378646 7.373166 39 H 13.433232 12.999201 10.594079 9.473657 9.324844 40 H 12.412902 11.386645 9.261921 8.416067 7.936792 41 H 9.936238 8.986117 6.835846 5.934063 5.485831 42 H 4.143720 2.666386 1.087470 2.175094 2.893804 43 H 3.891678 3.178658 1.093822 2.118455 3.544383 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739117 2.364173 1.328180 0.000000 21 C 2.637009 3.726084 4.042540 3.613480 2.649809 22 C 3.097462 4.134098 4.642032 4.571624 3.881652 23 C 4.721921 5.567219 6.298802 6.602564 6.140441 24 C 4.844730 5.579269 6.000359 6.180875 5.787930 25 C 6.109227 6.671943 6.904151 7.109117 6.860876 26 C 7.188775 7.741308 8.087577 8.399709 8.168859 27 C 8.398773 8.849407 9.062630 9.375805 9.234539 28 C 8.675177 9.027055 9.014331 9.239451 9.182020 29 C 7.814326 8.138875 7.978502 8.091740 8.048290 30 C 6.498208 6.920180 6.855340 6.943205 6.804808 31 C 10.044047 10.325532 10.229840 10.459406 10.468135 32 H 5.624457 6.287806 6.981577 6.551025 5.704029 33 H 5.514420 6.119466 5.998738 4.877367 3.860800 34 H 1.082869 2.109426 3.402669 3.826422 3.433658 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380035 4.355788 3.681808 2.727958 37 H 5.539042 6.326071 7.147830 7.559087 7.142758 38 H 7.240720 7.868233 8.398454 8.772536 8.478653 39 H 9.265798 9.718600 10.004016 10.373714 10.232427 40 H 8.309749 8.546302 8.204906 8.237518 8.268718 41 H 5.939149 6.334991 6.119408 6.073918 5.937243 42 H 4.303683 5.240180 5.250421 4.226592 2.929197 43 H 4.676742 5.873090 6.280572 5.507601 4.186516 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096663 4.721586 3.025695 2.507503 1.400684 27 C 7.281074 5.973336 4.408637 3.778660 2.421837 28 C 7.448242 6.305877 5.210211 4.268738 2.793874 29 C 6.485277 5.516001 4.953159 3.763723 2.421259 30 C 5.124015 4.129921 3.771600 2.484610 1.400184 31 C 8.829332 7.726951 6.624587 5.707198 4.232346 32 H 6.324211 7.341400 9.051951 9.477348 10.910693 33 H 4.998291 6.448930 8.781623 8.594246 9.768836 34 H 2.970100 3.079345 4.282569 4.706846 6.058661 35 H 4.837270 5.239363 6.648668 6.261083 6.979152 36 H 1.085567 2.128806 4.482899 3.905455 4.935763 37 H 4.930873 3.482096 1.079996 2.211059 2.944127 38 H 6.291640 4.839813 2.726308 2.734087 2.161074 39 H 8.226952 6.869242 5.072842 4.655652 3.406704 40 H 6.948303 6.154769 5.896353 4.634406 3.406192 41 H 4.464998 3.728536 4.034520 2.672443 2.145048 42 H 2.753039 4.145750 6.481583 6.199495 7.340946 43 H 3.075685 4.099443 6.078719 6.108567 7.375715 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927228 13.250786 13.642164 12.773135 11.395629 33 H 11.046009 12.168957 12.156561 11.015731 9.766483 34 H 6.992532 8.273426 8.721572 8.003366 6.670880 35 H 8.112503 8.971588 8.841825 7.823260 6.825755 36 H 6.254506 7.317539 7.301000 6.214574 4.925001 37 H 2.915602 4.249230 5.284296 5.309004 4.310472 38 H 1.084783 2.134148 3.386605 3.872687 3.402174 39 H 2.150181 1.084158 2.154486 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150941 41 H 3.392000 3.873122 3.395842 2.149643 1.083514 42 H 8.599239 9.712148 9.736580 8.651615 7.385946 43 H 8.464778 9.675962 9.927445 9.023824 7.714069 31 32 33 34 35 31 C 0.000000 32 H 15.057693 0.000000 33 H 13.447748 4.164686 0.000000 34 H 10.120242 5.568097 6.084487 0.000000 35 H 9.972318 8.027498 6.989955 4.185320 0.000000 36 H 8.619996 6.894587 4.867185 3.980562 5.075998 37 H 6.627182 9.741463 9.759453 4.971495 7.439461 38 H 4.588163 11.771713 11.254500 6.884038 8.488802 39 H 2.671707 14.061525 13.147404 9.059943 9.897029 40 H 2.672988 13.255544 11.202629 8.618651 7.984147 41 H 4.603758 10.770576 8.884702 6.262425 6.127629 42 H 11.043847 5.193271 2.569258 4.791072 6.209943 43 H 11.286487 4.795487 3.539419 4.764887 7.280173 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604207 2.256711 0.000000 39 H 8.317348 4.704444 2.463046 0.000000 40 H 6.537907 6.330785 4.956913 4.297224 0.000000 41 H 4.120606 4.780252 4.292874 4.957262 2.486895 42 H 2.494096 7.490631 8.827330 10.679418 8.919835 43 H 3.224974 6.962235 8.494042 10.543577 9.465050 41 42 43 41 H 0.000000 42 H 6.569484 0.000000 43 H 7.089955 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253056 0.0636595 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4343331184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000016 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2777 148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2872 1862. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001845 -0.000000398 0.000000185 2 9 -0.000000643 -0.000002773 0.000000403 3 9 -0.000001973 0.000001235 -0.000000304 4 8 0.000001281 0.000000618 -0.000000100 5 1 0.000001407 0.000000788 0.000000024 6 7 -0.000000545 0.000002335 -0.000000426 7 7 0.000000757 0.000001604 -0.000000144 8 7 -0.000000009 0.000002140 -0.000000344 9 7 0.000000295 0.000000027 0.000000031 10 7 -0.000000414 -0.000001626 0.000000257 11 6 0.000000398 0.000001811 -0.000000223 12 6 -0.000000854 0.000002387 -0.000000454 13 6 0.000000073 0.000002122 -0.000000370 14 6 0.000000340 0.000001000 -0.000000089 15 6 -0.000000614 0.000000179 -0.000000065 16 6 -0.000000160 -0.000001038 0.000000181 17 6 -0.000001118 -0.000001814 0.000000149 18 6 -0.000002016 -0.000001504 0.000000102 19 6 -0.000002293 -0.000000697 -0.000000042 20 6 -0.000001960 0.000000397 -0.000000123 21 6 -0.000000131 0.000000697 -0.000000063 22 6 0.000000608 0.000000020 -0.000000050 23 6 0.000001885 -0.000000934 0.000000217 24 6 0.000000882 -0.000000640 0.000000187 25 6 0.000000683 -0.000000830 0.000000135 26 6 0.000001457 -0.000001323 0.000000292 27 6 0.000001189 -0.000001544 0.000000299 28 6 0.000000102 -0.000001232 0.000000218 29 6 -0.000000657 -0.000000741 0.000000028 30 6 -0.000000378 -0.000000519 0.000000065 31 6 -0.000000147 -0.000001459 0.000000222 32 1 0.000000841 0.000001465 -0.000000160 33 1 -0.000001541 0.000002835 -0.000000515 34 1 0.000000608 -0.000001201 0.000000214 35 1 -0.000002639 -0.000002222 0.000000209 36 1 -0.000000693 0.000001203 -0.000000226 37 1 0.000002576 -0.000001328 0.000000344 38 1 0.000002297 -0.000001436 0.000000347 39 1 0.000001796 -0.000001838 0.000000381 40 1 -0.000001491 -0.000000600 -0.000000004 41 1 -0.000000989 -0.000000227 -0.000000031 42 1 -0.000000735 0.000002401 -0.000000399 43 1 0.000000682 0.000002659 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002835 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 0.000000239 RMS 0.000000053 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 50 DE= 2.00D-11 DEPred=-1.26D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00088 0.00243 0.00398 0.01050 0.01151 Eigenvalues --- 0.01232 0.01609 0.01641 0.01726 0.01808 Eigenvalues --- 0.01861 0.01892 0.01983 0.02053 0.02091 Eigenvalues --- 0.02133 0.02146 0.02160 0.02188 0.02203 Eigenvalues --- 0.02214 0.02244 0.02285 0.02409 0.02474 Eigenvalues --- 0.02518 0.02535 0.02602 0.02647 0.03020 Eigenvalues --- 0.03349 0.03401 0.04946 0.05379 0.05810 Eigenvalues --- 0.05878 0.06301 0.06540 0.07351 0.07482 Eigenvalues --- 0.08229 0.09103 0.09298 0.09796 0.11940 Eigenvalues --- 0.13137 0.14021 0.15767 0.15910 0.15990 Eigenvalues --- 0.15994 0.16004 0.16008 0.16057 0.16096 Eigenvalues --- 0.16477 0.17104 0.18149 0.20737 0.21548 Eigenvalues --- 0.21981 0.22098 0.22751 0.22952 0.23437 Eigenvalues --- 0.23814 0.24181 0.24301 0.24558 0.24935 Eigenvalues --- 0.25104 0.25313 0.25987 0.27211 0.27566 Eigenvalues --- 0.29130 0.29794 0.30676 0.31195 0.32930 Eigenvalues --- 0.33293 0.33486 0.34320 0.34711 0.35016 Eigenvalues --- 0.35091 0.35181 0.35248 0.35386 0.35428 Eigenvalues --- 0.35469 0.35537 0.35660 0.35880 0.35911 Eigenvalues --- 0.36136 0.36611 0.37465 0.40475 0.42024 Eigenvalues --- 0.42510 0.43210 0.45722 0.45836 0.45963 Eigenvalues --- 0.46667 0.47849 0.48269 0.48874 0.49269 Eigenvalues --- 0.51056 0.51627 0.51705 0.53252 0.53846 Eigenvalues --- 0.54905 0.56278 0.56833 0.59357 0.60709 Eigenvalues --- 0.64793 0.67166 1.29751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.07146183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44732 0.55268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 -0.00000 0.00000 -0.00000 2.60754 R7 2.55914 0.00000 -0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 0.00000 2.53751 R12 2.74751 0.00000 -0.00000 0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 -0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 -0.00000 -0.00000 2.06702 R21 2.93484 0.00000 0.00000 -0.00000 0.00000 2.93484 R22 2.78357 0.00000 -0.00000 0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 0.00000 -0.00000 2.78884 R25 2.97408 0.00000 -0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 0.00000 2.54350 R27 2.04633 0.00000 -0.00000 0.00000 -0.00000 2.04633 R28 2.75344 0.00000 -0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 0.00000 2.79200 R33 2.05142 -0.00000 -0.00000 -0.00000 -0.00000 2.05142 R34 2.58507 0.00000 -0.00000 0.00000 0.00000 2.58507 R35 2.04090 -0.00000 -0.00000 0.00000 -0.00000 2.04090 R36 2.78733 0.00000 -0.00000 0.00000 -0.00000 2.78733 R37 2.64691 0.00000 -0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 -0.00000 0.00000 0.00000 2.64596 R39 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R40 2.04994 -0.00000 -0.00000 0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 -0.00000 0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 0.00000 0.00000 -0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 0.00000 -0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 -0.00000 -0.00000 0.00000 -0.00000 2.04754 A1 1.55200 0.00000 -0.00000 0.00000 0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 -0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 -0.00000 -0.00000 0.00000 -0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 -0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 -0.00000 -0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 0.00000 -0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 0.00000 0.00000 -0.00000 0.00000 1.95916 A19 1.87443 -0.00000 -0.00000 0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 -0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 -0.00000 -0.00000 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3.14093 A77 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 D1 0.01120 -0.00000 -0.00000 0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D3 -0.01257 0.00000 -0.00000 0.00000 0.00000 -0.01257 D4 3.12432 0.00000 -0.00000 0.00000 -0.00000 3.12432 D5 -0.87221 0.00000 0.00000 0.00000 0.00000 -0.87220 D6 1.68098 -0.00000 0.00000 0.00000 0.00000 1.68099 D7 2.90136 -0.00000 0.00000 0.00000 0.00000 2.90137 D8 -0.00777 -0.00000 -0.00000 0.00000 -0.00000 -0.00777 D9 3.13390 -0.00000 0.00000 -0.00000 0.00000 3.13390 D10 0.00722 -0.00000 0.00000 -0.00000 0.00000 0.00722 D11 -3.12391 0.00000 -0.00000 -0.00000 -0.00000 -3.12391 D12 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D13 3.13386 -0.00000 -0.00000 0.00000 -0.00000 3.13386 D14 0.00502 0.00000 0.00000 -0.00000 0.00000 0.00502 D15 -3.13665 0.00000 -0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 0.00000 -0.00000 0.00000 0.00000 -0.00471 D17 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D18 -3.13769 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0.00000 0.00000 -0.00000 -0.00000 -0.88287 D37 2.88725 0.00000 0.00000 -0.00000 -0.00000 2.88725 D38 1.58454 0.00000 0.00000 -0.00000 -0.00000 1.58454 D39 -0.04596 -0.00000 -0.00000 -0.00000 -0.00000 -0.04596 D40 -2.56341 -0.00000 0.00000 -0.00000 0.00000 -2.56341 D41 2.45548 -0.00000 -0.00000 0.00000 -0.00000 2.45548 D42 -0.06197 -0.00000 0.00000 -0.00000 0.00000 -0.06197 D43 0.07343 0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 0.00000 0.00000 0.00000 0.00000 2.66087 D45 -2.38611 0.00000 0.00000 0.00000 0.00000 -2.38610 D46 0.20133 0.00000 0.00000 0.00000 0.00000 0.20133 D47 -2.89083 0.00000 0.00000 -0.00000 0.00000 -2.89083 D48 0.26531 0.00000 0.00000 -0.00000 0.00000 0.26531 D49 -0.30399 0.00000 0.00000 -0.00000 0.00000 -0.30399 D50 2.85215 0.00000 0.00000 -0.00000 0.00000 2.85215 D51 2.26904 0.00000 0.00000 -0.00000 0.00000 2.26904 D52 -0.85801 0.00000 0.00000 -0.00000 0.00000 -0.85801 D53 0.10422 -0.00000 -0.00000 0.00000 -0.00000 0.10422 D54 3.08566 -0.00000 -0.00000 0.00000 -0.00000 3.08566 D55 -2.44255 0.00000 -0.00000 0.00000 -0.00000 -2.44255 D56 0.53889 0.00000 -0.00000 0.00000 -0.00000 0.53889 D57 1.27787 0.00000 -0.00000 0.00000 -0.00000 1.27787 D58 -2.02388 0.00000 -0.00000 0.00000 -0.00000 -2.02388 D59 -0.19088 0.00000 -0.00000 0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 -0.00000 0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D63 3.13831 0.00000 -0.00000 0.00000 0.00000 3.13831 D64 -0.20459 0.00000 -0.00000 0.00000 -0.00000 -0.20459 D65 -0.01794 0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 -0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 -0.00000 0.00000 -0.00000 -2.82167 D68 0.53948 0.00000 -0.00000 0.00000 -0.00000 0.53948 D69 0.51687 -0.00000 -0.00000 0.00000 -0.00000 0.51687 D70 -2.40517 -0.00000 -0.00000 0.00000 -0.00000 -2.40517 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 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0.01859 D91 0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 -0.00000 0.00000 -3.12368 D93 3.13488 -0.00000 -0.00000 0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13672 0.00000 -0.00000 0.00000 -0.00000 3.13672 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 0.00000 -0.00000 0.00000 -0.00000 3.12749 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.161879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578322 5.333681 7.261296 2 9 0 -1.127529 7.968413 3.817404 3 9 0 3.875545 9.622289 3.827596 4 8 0 3.099166 5.642126 4.899184 5 1 0 3.278981 5.389134 3.971806 6 7 0 5.299223 7.394283 0.962005 7 7 0 4.424402 5.993425 2.492954 8 7 0 4.969136 7.070878 3.098487 9 7 0 2.035431 7.549771 8.474666 10 7 0 -0.329078 9.373851 15.482056 11 6 0 4.644378 6.235752 1.212890 12 6 0 5.481505 7.894442 2.169877 13 6 0 4.924530 7.192427 4.546630 14 6 0 3.516940 6.947948 5.055010 15 6 0 2.405353 8.022702 4.909228 16 6 0 1.045686 7.535055 4.562272 17 6 0 0.101528 8.394995 4.137207 18 6 0 0.338398 9.827029 4.264427 19 6 0 1.627486 10.192298 4.201373 20 6 0 2.655259 9.363439 4.345382 21 6 0 3.040030 7.600912 6.286242 22 6 0 2.257430 6.937841 7.349617 23 6 0 0.953179 5.546244 8.843934 24 6 0 1.296775 6.773818 9.340234 25 6 0 0.946971 7.315625 10.666764 26 6 0 0.339222 6.516360 11.643357 27 6 0 0.007353 7.041434 12.881991 28 6 0 0.286500 8.384016 13.162370 29 6 0 0.898748 9.190782 12.197762 30 6 0 1.225321 8.656048 10.960540 31 6 0 -0.054490 8.932870 14.447550 32 1 0 4.320390 5.552456 0.441573 33 1 0 5.958801 8.830819 2.419590 34 1 0 0.815541 6.482135 4.667144 35 1 0 -0.478182 10.461956 4.602256 36 1 0 3.661842 8.394655 6.688457 37 1 0 0.371227 4.765999 9.311844 38 1 0 0.130179 5.471134 11.441970 39 1 0 -0.462015 6.420123 13.636354 40 1 0 1.113247 10.229563 12.422743 41 1 0 1.699661 9.270358 10.204480 42 1 0 5.293328 8.179824 4.814260 43 1 0 5.569279 6.427086 4.988218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111148 0.000000 3 F 5.954804 5.269361 0.000000 4 O 2.826248 4.944371 4.194373 0.000000 5 H 3.703520 5.108214 4.277416 0.977941 0.000000 6 N 7.600806 7.055925 3.899036 4.838562 4.142572 7 N 5.592183 6.039758 3.905274 2.769405 1.965746 8 N 5.643088 6.204171 2.870059 2.963213 2.539207 9 N 2.567542 5.645322 5.410786 4.189834 5.146894 10 N 9.356391 11.776115 12.392216 11.733534 12.703618 11 C 6.840880 6.565098 4.347002 4.040895 3.192599 12 C 6.907595 6.811692 2.883158 4.265862 3.791388 13 C 4.692702 6.145026 2.742556 2.420677 2.508011 14 C 3.351387 4.913666 2.964328 1.379851 1.913076 15 C 3.667020 3.698146 2.426947 2.479641 2.928765 16 C 3.523419 2.337839 3.592269 2.813089 3.152972 17 C 4.616546 1.339712 3.980617 4.140619 4.377072 18 C 5.541553 2.408988 3.569895 5.053530 5.331750 19 C 5.742100 3.561349 2.349125 4.832892 5.084341 20 C 5.089332 4.066245 1.350631 3.788393 4.040258 21 C 2.868389 4.857856 3.290743 2.400890 3.210246 22 C 1.744223 4.999655 4.714785 2.896898 3.853786 23 C 1.714856 5.955019 7.093519 4.491716 5.401081 24 C 2.544650 6.148655 6.719599 4.924658 5.887827 25 C 3.990479 7.186335 7.789189 6.379461 7.346571 26 C 4.704950 8.093538 9.123513 7.339308 8.292498 27 C 6.080837 9.182264 10.178693 8.674248 9.634575 28 C 6.767276 9.460475 10.077330 9.149278 10.118831 29 C 6.301408 8.708064 8.894222 8.408569 9.369332 30 C 4.984691 7.552029 7.670476 7.023892 7.983273 31 C 8.201371 10.727609 11.344774 10.580446 11.550382 32 H 7.353598 6.849299 5.312870 4.622740 3.684257 33 H 7.406799 7.274180 2.636069 4.949107 4.629903 34 H 2.937756 2.589710 4.464195 2.444259 2.783287 35 H 6.131795 2.693585 4.501120 6.009687 6.344073 36 H 3.746833 5.600242 3.120462 3.330843 4.069390 37 H 2.446240 6.533804 8.120393 5.261257 6.112229 38 H 4.426516 8.121098 9.446616 7.186944 8.107097 39 H 6.781202 9.962524 11.192856 9.467071 10.414484 40 H 7.129270 9.175278 9.048515 9.032850 9.976898 41 H 4.916755 7.105125 6.747072 6.577906 7.510285 42 H 5.281078 6.501217 2.250405 3.355811 3.543342 43 H 4.721245 6.970920 3.798039 2.593366 2.712177 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192471 6.626482 6.143229 0.000000 10 N 15.698037 14.238667 13.664829 7.617197 0.000000 11 C 1.354237 1.321240 2.087673 7.827301 15.433471 12 C 1.319978 2.199025 1.342794 7.193371 14.600193 13 C 3.609803 2.430086 1.453920 4.889177 12.326498 14 C 4.486473 2.880752 2.439666 3.775063 11.375418 15 C 4.934568 3.746051 3.279898 3.615640 11.003973 16 C 5.574434 4.251402 4.213263 4.035671 11.158532 17 C 6.172468 5.211366 5.150323 4.823684 11.395139 18 C 6.436927 5.876228 5.513576 5.078575 11.246603 19 C 5.639508 5.326534 4.703854 5.040873 11.478319 20 C 4.723914 4.233007 3.487780 4.552424 11.529609 21 C 5.787414 4.346210 3.763532 2.408533 9.952748 22 C 7.089600 5.401376 5.044121 1.299799 8.874725 23 C 9.188480 7.251504 7.173743 2.306892 7.769132 24 C 9.305874 7.568111 7.248026 1.377289 6.864806 25 C 10.636289 8.980641 8.574178 2.458631 5.389957 26 C 11.809472 10.034542 9.734392 3.739742 4.831924 27 C 13.046626 11.337580 10.969827 4.878117 3.509088 28 C 13.227089 11.690748 11.177350 5.072406 2.596084 29 C 12.199747 10.809099 10.191116 4.224501 3.511077 30 C 10.870117 9.435237 8.851033 2.838961 4.834822 31 C 14.590731 13.100121 12.550102 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587251 16.199899 33 H 2.150171 3.226541 2.130195 7.327881 14.507250 34 H 5.887570 4.241440 4.478801 4.138261 11.253200 35 H 7.486018 6.960765 6.590448 5.458446 10.935093 36 H 6.039372 4.893838 4.043426 2.559215 9.706372 37 H 10.045538 8.026959 8.065919 3.349602 7.732674 38 H 11.842600 9.939719 9.776932 4.093362 5.635993 39 H 13.956360 12.175159 11.872975 5.844345 3.485513 40 H 12.526361 11.292002 10.572933 4.859940 3.488831 41 H 10.094546 8.810796 8.125412 2.462807 5.655025 42 H 3.931537 3.305123 2.068511 4.940590 12.117715 43 H 4.149553 2.779415 2.084640 5.089579 12.393332 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066968 3.616540 1.516420 0.000000 15 C 4.676466 4.121068 2.677141 1.553053 0.000000 16 C 5.084990 5.052643 3.893978 2.587389 1.485555 17 C 5.818199 5.750225 4.987498 3.821170 2.458094 18 C 6.383620 5.879931 5.296543 4.360878 2.818451 19 C 5.804043 4.925503 4.470898 3.850265 2.411075 20 C 4.852991 3.857258 3.146964 2.660951 1.475788 21 C 5.493314 4.794937 2.597008 1.473003 1.573814 22 C 6.621923 6.175715 3.877496 2.617573 2.674753 23 C 8.504893 8.400167 6.078517 4.784725 4.870685 24 C 8.806229 8.377456 6.026149 4.829347 4.735237 25 C 10.208461 9.648529 7.300150 6.183179 5.981309 26 C 11.287504 10.866876 8.476181 7.327378 7.203225 27 C 12.582489 12.059989 9.678826 8.578319 8.383212 28 C 12.899466 12.168100 9.857088 8.844621 8.528449 29 C 11.976199 11.101380 8.873565 7.931212 7.533724 30 C 10.609640 9.796474 7.547488 6.560823 6.197740 31 C 14.300701 13.508029 11.218200 10.242794 9.892362 32 H 1.080182 3.133708 4.461612 4.886383 5.452469 33 H 3.149318 1.080264 2.877211 4.056270 4.413427 34 H 5.162613 5.477424 4.171670 2.768570 2.226984 35 H 7.455818 6.930113 6.315237 5.339872 3.789323 36 H 5.967250 4.896831 2.761731 2.186803 2.209699 37 H 9.274322 9.322542 7.023346 5.725124 5.841816 38 H 11.206994 10.976375 8.572885 7.378644 7.373170 39 H 13.433231 12.999198 10.594074 9.473655 9.324848 40 H 12.412905 11.386647 9.261923 8.416069 7.936793 41 H 9.936241 8.986119 6.835850 5.934065 5.485831 42 H 4.143720 2.666386 1.087470 2.175094 2.893805 43 H 3.891677 3.178660 1.093822 2.118455 3.544383 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457057 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739117 2.364173 1.328180 0.000000 21 C 2.637009 3.726085 4.042541 3.613480 2.649809 22 C 3.097464 4.134101 4.642035 4.571626 3.881652 23 C 4.721923 5.567223 6.298806 6.602567 6.140442 24 C 4.844734 5.579276 6.000366 6.180879 5.787932 25 C 6.109232 6.671951 6.904160 7.109123 6.860879 26 C 7.188783 7.741321 8.087591 8.399719 8.168863 27 C 8.398781 8.849420 9.062644 9.375815 9.234544 28 C 8.675182 9.027065 9.014342 9.239459 9.182024 29 C 7.814329 8.138881 7.978508 8.091745 8.048292 30 C 6.498210 6.920183 6.855345 6.943209 6.804810 31 C 10.044053 10.325543 10.229852 10.459415 10.468139 32 H 5.624459 6.287808 6.981579 6.551028 5.704032 33 H 5.514416 6.119460 5.998731 4.877362 3.860796 34 H 1.082869 2.109426 3.402669 3.826422 3.433658 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380036 4.355789 3.681809 2.727958 37 H 5.539044 6.326075 7.147833 7.559089 7.142759 38 H 7.240730 7.868249 8.398470 8.772546 8.478657 39 H 9.265808 9.718616 10.004033 10.373726 10.232432 40 H 8.309750 8.546304 8.204909 8.237521 8.268720 41 H 5.939148 6.334990 6.119407 6.073918 5.937243 42 H 4.303683 5.240180 5.250422 4.226592 2.929198 43 H 4.676742 5.873089 6.280573 5.507601 4.186516 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096662 4.721585 3.025696 2.507503 1.400684 27 C 7.281074 5.973335 4.408637 3.778660 2.421837 28 C 7.448242 6.305877 5.210211 4.268738 2.793874 29 C 6.485278 5.516001 4.953158 3.763723 2.421259 30 C 5.124016 4.129921 3.771599 2.484610 1.400184 31 C 8.829332 7.726951 6.624586 5.707198 4.232346 32 H 6.324212 7.341401 9.051951 9.477348 10.910694 33 H 4.998289 6.448928 8.781621 8.594244 9.768834 34 H 2.970100 3.079346 4.282571 4.706850 6.058665 35 H 4.837271 5.239366 6.648673 6.261091 6.979163 36 H 1.085567 2.128806 4.482899 3.905454 4.935763 37 H 4.930873 3.482096 1.079996 2.211059 2.944127 38 H 6.291638 4.839812 2.726309 2.734086 2.161074 39 H 8.226951 6.869241 5.072842 4.655652 3.406704 40 H 6.948304 6.154770 5.896352 4.634406 3.406192 41 H 4.465000 3.728537 4.034519 2.672443 2.145048 42 H 2.753039 4.145749 6.481582 6.199494 7.340944 43 H 3.075685 4.099442 6.078718 6.108564 7.375711 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438472 2.456976 3.724753 32 H 11.927228 13.250786 13.642165 12.773137 11.395631 33 H 11.046006 12.168954 12.156560 11.015731 9.766483 34 H 6.992539 8.273433 8.721577 8.003368 6.670881 35 H 8.112520 8.971606 8.841840 7.823268 6.825761 36 H 6.254504 7.317537 7.301000 6.214575 4.925003 37 H 2.915603 4.249230 5.284295 5.309002 4.310471 38 H 1.084783 2.134148 3.386605 3.872687 3.402174 39 H 2.150181 1.084158 2.154486 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150941 41 H 3.392000 3.873122 3.395842 2.149643 1.083514 42 H 8.599235 9.712144 9.736579 8.651616 7.385948 43 H 8.464770 9.675954 9.927442 9.023824 7.714070 31 32 33 34 35 31 C 0.000000 32 H 15.057695 0.000000 33 H 13.447747 4.164686 0.000000 34 H 10.120247 5.568098 6.084483 0.000000 35 H 9.972334 8.027501 6.989949 4.185320 0.000000 36 H 8.619996 6.894588 4.867184 3.980562 5.076000 37 H 6.627181 9.741463 9.759452 4.971497 7.439465 38 H 4.588163 11.771712 11.254495 6.884048 8.488822 39 H 2.671707 14.061525 13.147400 9.059952 9.897050 40 H 2.672988 13.255547 11.202631 8.618652 7.984151 41 H 4.603758 10.770579 8.884704 6.262424 6.127628 42 H 11.043845 5.193271 2.569259 4.791072 6.209944 43 H 11.286483 4.795485 3.539422 4.764887 7.280173 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604203 2.256713 0.000000 39 H 8.317346 4.704445 2.463046 0.000000 40 H 6.537909 6.330783 4.956913 4.297224 0.000000 41 H 4.120610 4.780250 4.292874 4.957262 2.486895 42 H 2.494096 7.490630 8.827324 10.679413 8.919838 43 H 3.224974 6.962234 8.494031 10.543567 9.465052 41 42 43 41 H 0.000000 42 H 6.569488 0.000000 43 H 7.089959 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253053 0.0636595 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4341075099 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000012 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2853 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2284 1520. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001907 -0.000000356 0.000000209 2 9 -0.000000719 -0.000002790 0.000000382 3 9 -0.000002040 0.000001207 -0.000000285 4 8 0.000001318 0.000000599 -0.000000023 5 1 0.000001395 0.000000786 -0.000000042 6 7 -0.000000545 0.000002290 -0.000000363 7 7 0.000000696 0.000001693 -0.000000159 8 7 -0.000000035 0.000002109 -0.000000366 9 7 0.000000260 0.000000078 -0.000000071 10 7 -0.000000407 -0.000001626 0.000000216 11 6 0.000000354 0.000001750 -0.000000274 12 6 -0.000000784 0.000002417 -0.000000351 13 6 0.000000104 0.000002120 -0.000000367 14 6 0.000000345 0.000001030 -0.000000167 15 6 -0.000000580 0.000000232 -0.000000082 16 6 -0.000000152 -0.000001089 0.000000189 17 6 -0.000001105 -0.000001848 0.000000208 18 6 -0.000001890 -0.000001426 0.000000081 19 6 -0.000002194 -0.000000873 -0.000000002 20 6 -0.000002024 0.000000551 -0.000000231 21 6 -0.000000172 0.000000672 0.000000027 22 6 0.000000616 -0.000000029 -0.000000094 23 6 0.000001900 -0.000000922 0.000000180 24 6 0.000000862 -0.000000711 0.000000251 25 6 0.000000695 -0.000000796 0.000000147 26 6 0.000001399 -0.000001294 0.000000330 27 6 0.000001162 -0.000001421 0.000000284 28 6 0.000000112 -0.000001241 0.000000196 29 6 -0.000000662 -0.000000822 0.000000133 30 6 -0.000000346 -0.000000519 0.000000112 31 6 -0.000000144 -0.000001491 0.000000177 32 1 0.000000832 0.000001465 -0.000000188 33 1 -0.000001541 0.000002836 -0.000000525 34 1 0.000000604 -0.000001206 0.000000209 35 1 -0.000002701 -0.000002186 0.000000255 36 1 -0.000000670 0.000001207 -0.000000231 37 1 0.000002560 -0.000001346 0.000000356 38 1 0.000002254 -0.000001455 0.000000323 39 1 0.000001755 -0.000001826 0.000000349 40 1 -0.000001447 -0.000000618 0.000000001 41 1 -0.000000928 -0.000000225 -0.000000038 42 1 -0.000000738 0.000002419 -0.000000402 43 1 0.000000695 0.000002655 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002836 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000050 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 51 DE= -2.23D-11 DEPred=-8.16D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00241 0.00267 0.01043 0.01139 Eigenvalues --- 0.01309 0.01597 0.01637 0.01729 0.01807 Eigenvalues --- 0.01871 0.01897 0.01988 0.02059 0.02090 Eigenvalues --- 0.02132 0.02147 0.02159 0.02189 0.02204 Eigenvalues --- 0.02214 0.02242 0.02276 0.02407 0.02468 Eigenvalues --- 0.02516 0.02536 0.02608 0.02647 0.03026 Eigenvalues --- 0.03353 0.03414 0.04946 0.05351 0.05807 Eigenvalues --- 0.05872 0.06292 0.06526 0.07336 0.07425 Eigenvalues --- 0.08239 0.09180 0.09405 0.10359 0.12069 Eigenvalues --- 0.13117 0.13924 0.15780 0.15901 0.15988 Eigenvalues --- 0.15992 0.16004 0.16009 0.16077 0.16100 Eigenvalues --- 0.16510 0.17121 0.18149 0.20759 0.21451 Eigenvalues --- 0.22001 0.22147 0.22720 0.22957 0.23472 Eigenvalues --- 0.23804 0.24193 0.24289 0.24555 0.24917 Eigenvalues --- 0.25135 0.25300 0.25985 0.27225 0.27745 Eigenvalues --- 0.29235 0.29819 0.30691 0.31226 0.33024 Eigenvalues --- 0.33287 0.33522 0.34316 0.34716 0.35022 Eigenvalues --- 0.35090 0.35179 0.35236 0.35386 0.35428 Eigenvalues --- 0.35471 0.35545 0.35661 0.35871 0.35915 Eigenvalues --- 0.36189 0.36696 0.37599 0.40518 0.42066 Eigenvalues --- 0.42502 0.42888 0.45306 0.45822 0.45980 Eigenvalues --- 0.46670 0.47855 0.48294 0.48725 0.49320 Eigenvalues --- 0.50972 0.51629 0.51718 0.53288 0.53793 Eigenvalues --- 0.54821 0.56270 0.56881 0.59374 0.60815 Eigenvalues --- 0.64823 0.67350 1.29782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.45349570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02470512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93484 0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 0.00000 0.00000 -0.00000 -0.00000 2.58507 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64597 R39 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09539 A7 2.27737 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 -0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10515 0.00000 0.00000 0.00000 0.00000 2.10516 A26 2.03739 -0.00000 0.00000 0.00000 0.00000 2.03739 A27 2.14523 0.00000 0.00000 -0.00000 -0.00000 2.14523 A28 1.94333 0.00000 0.00000 0.00000 0.00000 1.94333 A29 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10538 0.00000 0.00000 0.00000 0.00000 2.10538 A31 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A36 2.07867 -0.00000 0.00000 -0.00000 -0.00000 2.07867 A37 2.00399 -0.00000 0.00000 0.00000 0.00000 2.00399 A38 2.06984 -0.00000 0.00000 0.00000 0.00000 2.06984 A39 2.18573 0.00000 0.00000 -0.00000 -0.00000 2.18573 A40 2.17565 0.00000 0.00000 0.00000 0.00000 2.17566 A41 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 A42 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A43 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A44 2.18236 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2.09901 A63 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A75 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 D1 0.01120 0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01256 D4 3.12432 -0.00000 0.00000 0.00000 0.00000 3.12432 D5 -0.87220 -0.00000 0.00000 -0.00002 -0.00002 -0.87222 D6 1.68099 0.00000 0.00000 -0.00002 -0.00002 1.68097 D7 2.90137 -0.00000 0.00000 -0.00002 -0.00002 2.90135 D8 -0.00777 -0.00000 0.00000 0.00000 0.00000 -0.00777 D9 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D10 0.00722 0.00000 0.00000 -0.00000 -0.00000 0.00722 D11 -3.12391 0.00000 0.00000 0.00000 0.00000 -3.12391 D12 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D13 3.13386 -0.00000 0.00000 0.00000 0.00000 3.13386 D14 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D15 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D18 -3.13769 0.00000 0.00000 -0.00001 -0.00001 -3.13769 D19 -0.00604 0.00000 0.00000 -0.00001 -0.00001 -0.00605 D20 -0.86290 0.00000 0.00000 0.00002 0.00002 -0.86288 D21 -3.01220 0.00000 0.00000 0.00002 0.00002 -3.01218 D22 1.19221 0.00000 0.00000 0.00002 0.00002 1.19223 D23 2.26931 0.00000 0.00000 0.00003 0.00003 2.26933 D24 0.12001 0.00000 0.00000 0.00003 0.00003 0.12004 D25 -1.95876 0.00000 0.00000 0.00003 0.00003 -1.95874 D26 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D27 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D28 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.18934 0.00000 0.00000 0.00001 0.00001 1.18935 D31 -1.32372 0.00000 0.00000 0.00001 0.00001 -1.32371 D32 -2.62643 0.00000 0.00000 0.00001 0.00001 -2.62643 D33 -2.98733 0.00000 0.00000 0.00001 0.00001 -2.98732 D34 0.78280 0.00000 0.00000 0.00001 0.00001 0.78280 D35 -0.51992 0.00000 0.00000 0.00001 0.00001 -0.51991 D36 -0.88287 0.00000 0.00000 0.00001 0.00001 -0.88286 D37 2.88725 0.00000 0.00000 0.00001 0.00001 2.88726 D38 1.58454 0.00000 0.00000 0.00001 0.00001 1.58455 D39 -0.04596 0.00000 0.00000 0.00000 0.00000 -0.04596 D40 -2.56341 0.00000 0.00000 0.00000 0.00000 -2.56341 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 -0.00000 -0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 -0.00001 -0.00001 0.07342 D44 2.66087 0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38610 -0.00000 0.00000 -0.00001 -0.00001 -2.38611 D46 0.20133 0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89083 -0.00000 0.00000 -0.00000 -0.00000 -2.89083 D48 0.26531 0.00000 0.00000 -0.00000 -0.00000 0.26531 D49 -0.30399 -0.00000 0.00000 -0.00000 -0.00000 -0.30399 D50 2.85215 0.00000 0.00000 0.00000 0.00000 2.85215 D51 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 D52 -0.85801 0.00000 0.00000 -0.00000 -0.00000 -0.85801 D53 0.10422 -0.00000 0.00000 0.00000 0.00000 0.10422 D54 3.08566 -0.00000 0.00000 0.00000 0.00000 3.08566 D55 -2.44255 0.00000 0.00000 -0.00000 -0.00000 -2.44255 D56 0.53889 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27787 0.00000 0.00000 0.00000 0.00000 1.27787 D58 -2.02388 0.00000 0.00000 0.00000 0.00000 -2.02388 D59 -0.19088 0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20459 0.00000 0.00000 0.00000 0.00000 -0.20459 D65 -0.01794 0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51687 -0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40517 -0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71970 0.00000 0.00000 0.00000 0.00000 2.71970 D74 -0.25449 0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14573 0.00000 0.00000 0.00002 0.00002 -0.14571 D76 2.98316 0.00000 0.00000 0.00002 0.00002 2.98318 D77 1.17052 0.00000 0.00000 0.00002 0.00002 1.17053 D78 -1.98378 0.00000 0.00000 0.00002 0.00002 -1.98376 D79 -2.75771 0.00000 0.00000 0.00001 0.00001 -2.75770 D80 0.37118 0.00000 0.00000 0.00002 0.00002 0.37120 D81 0.01200 -0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13795 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12439 0.00000 0.00000 -0.00000 -0.00000 -3.12439 D84 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D85 -3.00632 -0.00000 0.00000 -0.00002 -0.00002 -3.00635 D86 0.13595 -0.00000 0.00000 -0.00002 -0.00002 0.13593 D87 0.14398 -0.00000 0.00000 -0.00002 -0.00002 0.14396 D88 -2.99693 -0.00000 0.00000 -0.00002 -0.00002 -2.99695 D89 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01859 0.00000 0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12368 -0.00000 0.00000 -0.00000 -0.00000 -3.12368 D93 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 -0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12749 0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00909 D101 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.333852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578363 5.333661 7.261310 2 9 0 -1.127531 7.968405 3.817449 3 9 0 3.875544 9.622283 3.827595 4 8 0 3.099178 5.642118 4.899183 5 1 0 3.278972 5.389135 3.971798 6 7 0 5.299214 7.394301 0.961993 7 7 0 4.424365 5.993451 2.492933 8 7 0 4.969127 7.070885 3.098473 9 7 0 2.035443 7.549765 8.474666 10 7 0 -0.329122 9.373879 15.482028 11 6 0 4.644342 6.235784 1.212870 12 6 0 5.481513 7.894444 2.169869 13 6 0 4.924537 7.192421 4.546618 14 6 0 3.516952 6.947941 5.055010 15 6 0 2.405363 8.022693 4.909237 16 6 0 1.045693 7.535045 4.562293 17 6 0 0.101530 8.394986 4.137240 18 6 0 0.338401 9.827019 4.264463 19 6 0 1.627488 10.192290 4.201395 20 6 0 2.655264 9.363431 4.345392 21 6 0 3.040049 7.600901 6.286247 22 6 0 2.257453 6.937828 7.349623 23 6 0 0.953211 5.546228 8.843945 24 6 0 1.296791 6.773810 9.340237 25 6 0 0.946974 7.315624 10.666761 26 6 0 0.339204 6.516368 11.643348 27 6 0 0.007322 7.041449 12.881975 28 6 0 0.286478 8.384029 13.162354 29 6 0 0.898747 9.190787 12.197752 30 6 0 1.225332 8.656045 10.960536 31 6 0 -0.054524 8.932891 14.447528 32 1 0 4.320334 5.552503 0.441548 33 1 0 5.958831 8.830809 2.419589 34 1 0 0.815549 6.482125 4.667165 35 1 0 -0.478175 10.461945 4.602304 36 1 0 3.661864 8.394644 6.688459 37 1 0 0.371267 4.765979 9.311858 38 1 0 0.130151 5.471144 11.441961 39 1 0 -0.462062 6.420145 13.636334 40 1 0 1.113253 10.229566 12.422732 41 1 0 1.699688 9.270349 10.204481 42 1 0 5.293339 8.179816 4.814252 43 1 0 5.569289 6.427077 4.988194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111156 0.000000 3 F 5.954806 5.269362 0.000000 4 O 2.826246 4.944373 4.194372 0.000000 5 H 3.703517 5.108201 4.277409 0.977941 0.000000 6 N 7.600814 7.055939 3.899027 4.838571 4.142583 7 N 5.592180 6.039730 3.905247 2.769404 1.965748 8 N 5.643088 6.204168 2.870048 2.963215 2.539213 9 N 2.567542 5.645293 5.410783 4.189836 5.146893 10 N 9.356392 11.776044 12.392204 11.733537 12.703618 11 C 6.840883 6.565083 4.346977 4.040901 3.192606 12 C 6.907602 6.811714 2.883161 4.265870 3.791399 13 C 4.692699 6.145027 2.742555 2.420677 2.508015 14 C 3.351386 4.913666 2.964328 1.379851 1.913075 15 C 3.667025 3.698146 2.426947 2.479641 2.928756 16 C 3.523425 2.337839 3.592270 2.813089 3.152959 17 C 4.616553 1.339712 3.980618 4.140620 4.377059 18 C 5.541559 2.408989 3.569895 5.053530 5.331737 19 C 5.742105 3.561349 2.349125 4.832892 5.084329 20 C 5.089337 4.066246 1.350630 3.788393 4.040249 21 C 2.868389 4.857854 3.290745 2.400890 3.210244 22 C 1.744223 4.999646 4.714785 2.896899 3.853784 23 C 1.714856 5.955005 7.093519 4.491716 5.401079 24 C 2.544650 6.148624 6.719597 4.924661 5.887826 25 C 3.990479 7.186290 7.789184 6.379464 7.346571 26 C 4.704951 8.093480 9.123508 7.339314 8.292501 27 C 6.080838 9.182199 10.178686 8.674253 9.634578 28 C 6.767277 9.460413 10.077321 9.149282 10.118830 29 C 6.301409 8.708013 8.894213 8.408570 9.369329 30 C 4.984691 7.551987 7.670468 7.023892 7.983270 31 C 8.201372 10.727542 11.344764 10.580450 11.550381 32 H 7.353602 6.849272 5.312840 4.622744 3.684263 33 H 7.406808 7.274220 2.636095 4.949116 4.629915 34 H 2.937762 2.589711 4.464195 2.444260 2.783274 35 H 6.131800 2.693586 4.501120 6.009687 6.344060 36 H 3.746832 5.600239 3.120464 3.330844 4.069390 37 H 2.446240 6.533793 8.120393 5.261256 6.112226 38 H 4.426518 8.121038 9.446613 7.186953 8.107104 39 H 6.781203 9.962452 11.192849 9.467078 10.414488 40 H 7.129270 9.175231 9.048504 9.032850 9.976893 41 H 4.916756 7.105096 6.747064 6.577904 7.510279 42 H 5.281074 6.501221 2.250409 3.355811 3.543346 43 H 4.721240 6.970920 3.798039 2.593363 2.712182 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192474 6.626477 6.143231 0.000000 10 N 15.698036 14.238664 13.664833 7.617197 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433466 12 C 1.319978 2.199024 1.342794 7.193377 14.600198 13 C 3.609803 2.430088 1.453920 4.889184 12.326512 14 C 4.486478 2.880745 2.439665 3.775064 11.375420 15 C 4.934570 3.746027 3.279892 3.615631 11.003955 16 C 5.574443 4.251375 4.213259 4.035652 11.158497 17 C 6.172478 5.211336 5.150319 4.823659 11.395083 18 C 6.436932 5.876195 5.513568 5.078548 11.246542 19 C 5.639506 5.326501 4.703845 5.040855 11.478276 20 C 4.723911 4.232977 3.487770 4.552414 11.529585 21 C 5.787416 4.346201 3.763530 2.408533 9.952747 22 C 7.089605 5.401370 5.044121 1.299799 8.874724 23 C 9.188486 7.251502 7.173744 2.306892 7.769134 24 C 9.305878 7.568108 7.248029 1.377289 6.864806 25 C 10.636292 8.980638 8.574182 2.458631 5.389957 26 C 11.809480 10.034545 9.734401 3.739743 4.831924 27 C 13.046632 11.337583 10.969836 4.878118 3.509088 28 C 13.227090 11.690746 11.177355 5.072405 2.596084 29 C 12.199744 10.809091 10.191116 4.224500 3.511077 30 C 10.870114 9.435228 8.851032 2.838959 4.834822 31 C 14.590731 13.100119 12.550107 6.477351 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199889 33 H 2.150171 3.226541 2.130195 7.327893 14.507260 34 H 5.887582 4.241420 4.478799 4.138243 11.253167 35 H 7.486022 6.960732 6.590440 5.458412 10.935013 36 H 6.039372 4.893831 4.043424 2.559219 9.706376 37 H 10.045546 8.026957 8.065920 3.349602 7.732677 38 H 11.842613 9.939728 9.776945 4.093365 5.635993 39 H 13.956368 12.175165 11.872986 5.844346 3.485514 40 H 12.526354 11.291991 10.572930 4.859938 3.488830 41 H 10.094539 8.810783 8.125406 2.462803 5.655024 42 H 3.931535 3.305122 2.068511 4.940596 12.117727 43 H 4.149549 2.779426 2.084641 5.089596 12.393363 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479589 2.540078 0.000000 14 C 4.066966 3.616546 1.516420 0.000000 15 C 4.676452 4.121078 2.677140 1.553052 0.000000 16 C 5.084977 5.052659 3.893978 2.587389 1.485555 17 C 5.818181 5.750244 4.987499 3.821171 2.458094 18 C 6.383597 5.879946 5.296542 4.360876 2.818450 19 C 5.804018 4.925515 4.470897 3.850264 2.411074 20 C 4.852968 3.857267 3.146963 2.660951 1.475789 21 C 5.493310 4.794943 2.597009 1.473003 1.573814 22 C 6.621922 6.175721 3.877498 2.617573 2.674751 23 C 8.504895 8.400174 6.078519 4.784725 4.870682 24 C 8.806229 8.377464 6.026156 4.829348 4.735230 25 C 10.208459 9.648536 7.300160 6.183181 5.981298 26 C 11.287507 10.866887 8.476196 7.327383 7.203213 27 C 12.582491 12.059999 9.678841 8.578323 8.383197 28 C 12.899462 12.168106 9.857100 8.844622 8.528434 29 C 11.976191 11.101382 8.873573 7.931211 7.533710 30 C 10.609632 9.796476 7.547493 6.560822 6.197728 31 C 14.300696 13.508034 11.218213 10.242796 9.892345 32 H 1.080182 3.133707 4.461613 4.886379 5.452449 33 H 3.149318 1.080264 2.877209 4.056280 4.413449 34 H 5.162605 5.477440 4.171670 2.768570 2.226984 35 H 7.455795 6.930129 6.315234 5.339870 3.789321 36 H 5.967245 4.896833 2.761732 2.186803 2.209699 37 H 9.274325 9.322549 7.023347 5.725124 5.841815 38 H 11.207002 10.976391 8.572904 7.378651 7.373159 39 H 13.433235 12.999210 10.594092 9.473660 9.324833 40 H 12.412892 11.386645 9.261928 8.416066 7.936778 41 H 9.936228 8.986117 6.835850 5.934061 5.485821 42 H 4.143719 2.666384 1.087470 2.175094 2.893806 43 H 3.891682 3.178652 1.093822 2.118455 3.544383 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364173 1.328180 0.000000 21 C 2.637008 3.726083 4.042538 3.613479 2.649809 22 C 3.097457 4.134092 4.642025 4.571621 3.881651 23 C 4.721916 5.567212 6.298795 6.602561 6.140440 24 C 4.844717 5.579250 6.000340 6.180863 5.787924 25 C 6.109208 6.671914 6.904121 7.109097 6.860865 26 C 7.188753 7.741276 8.087543 8.399687 8.168847 27 C 8.398748 8.849369 9.062590 9.375778 9.234525 28 C 8.675151 9.027016 9.014288 9.239422 9.182004 29 C 7.814302 8.138839 7.978462 8.091712 8.048274 30 C 6.498187 6.920148 6.855306 6.943182 6.804795 31 C 10.044019 10.325489 10.229793 10.459373 10.468117 32 H 5.624437 6.287779 6.981544 6.550991 5.704002 33 H 5.514445 6.119497 5.998768 4.877395 3.860824 34 H 1.082869 2.109427 3.402669 3.826422 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380033 4.355784 3.681807 2.727958 37 H 5.539039 6.326067 7.147826 7.559086 7.142758 38 H 7.240700 7.868203 8.398423 8.772516 8.478643 39 H 9.265773 9.718560 10.003974 10.373687 10.232412 40 H 8.309724 8.546265 8.204864 8.237489 8.268701 41 H 5.939131 6.334964 6.119379 6.073897 5.937231 42 H 4.303686 5.240183 5.250424 4.226595 2.929201 43 H 4.676741 5.873089 6.280572 5.507601 4.186516 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612463 2.216375 1.367958 0.000000 25 C 4.863255 3.586571 2.540366 1.474992 0.000000 26 C 6.096664 4.721587 3.025695 2.507503 1.400685 27 C 7.281075 5.973336 4.408637 3.778660 2.421837 28 C 7.448241 6.305877 5.210212 4.268738 2.793874 29 C 6.485276 5.516000 4.953160 3.763723 2.421259 30 C 5.124013 4.129920 3.771601 2.484610 1.400184 31 C 8.829331 7.726951 6.624587 5.707198 4.232346 32 H 6.324205 7.341397 9.051952 9.477345 10.910689 33 H 4.998300 6.448939 8.781631 8.594256 9.768845 34 H 2.970099 3.079340 4.282563 4.706832 6.058642 35 H 4.837266 5.239354 6.648658 6.261059 6.979113 36 H 1.085567 2.128807 4.482900 3.905458 4.935767 37 H 4.930873 3.482096 1.079996 2.211059 2.944128 38 H 6.291642 4.839815 2.726307 2.734087 2.161075 39 H 8.226953 6.869242 5.072841 4.655652 3.406704 40 H 6.948300 6.154768 5.896353 4.634406 3.406192 41 H 4.464995 3.728534 4.034521 2.672443 2.145048 42 H 2.753040 4.145751 6.481583 6.199500 7.340953 43 H 3.075688 4.099448 6.078724 6.108579 7.375733 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438472 2.456976 3.724753 32 H 11.927228 13.250784 13.642157 12.773124 11.395619 33 H 11.046021 12.168968 12.156570 11.015739 9.766490 34 H 6.992511 8.273402 8.721548 8.003343 6.670860 35 H 8.112459 8.971536 8.841770 7.823208 6.825711 36 H 6.254512 7.317544 7.301004 6.214577 4.925004 37 H 2.915602 4.249230 5.284298 5.309006 4.310474 38 H 1.084783 2.134148 3.386605 3.872687 3.402174 39 H 2.150181 1.084158 2.154487 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599248 9.712158 9.736590 8.651623 7.385952 43 H 8.464800 9.675986 9.927470 9.023845 7.714087 31 32 33 34 35 31 C 0.000000 32 H 15.057685 0.000000 33 H 13.447757 4.164686 0.000000 34 H 10.120216 5.568084 6.084510 0.000000 35 H 9.972258 8.027466 6.989985 4.185319 0.000000 36 H 8.620000 6.894581 4.867191 3.980561 5.075992 37 H 6.627184 9.741466 9.759461 4.971490 7.439455 38 H 4.588162 11.771718 11.254513 6.884019 8.488762 39 H 2.671707 14.061525 13.147416 9.059918 9.896975 40 H 2.672988 13.255530 11.202635 8.618629 7.984093 41 H 4.603758 10.770563 8.884708 6.262408 6.127591 42 H 11.043857 5.193270 2.569257 4.791074 6.209945 43 H 11.286513 4.795493 3.539407 4.764885 7.280172 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604213 2.256708 0.000000 39 H 8.317354 4.704444 2.463045 0.000000 40 H 6.537909 6.330787 4.956913 4.297224 0.000000 41 H 4.120607 4.780254 4.292874 4.957262 2.486894 42 H 2.494096 7.490630 8.827341 10.679430 8.919842 43 H 3.224980 6.962237 8.494065 10.543603 9.465070 41 42 43 41 H 0.000000 42 H 6.569487 0.000000 43 H 7.089969 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253068 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4352946150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000048 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 922 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2224 213. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001792 -0.000000519 0.000000146 2 9 -0.000000541 -0.000002713 0.000000428 3 9 -0.000001859 0.000001325 -0.000000375 4 8 0.000001303 0.000000786 -0.000000173 5 1 0.000001444 0.000000746 0.000000055 6 7 -0.000000583 0.000002285 -0.000000399 7 7 0.000000757 0.000001497 -0.000000264 8 7 0.000000228 0.000002146 -0.000000107 9 7 0.000000235 -0.000000056 0.000000194 10 7 -0.000000386 -0.000001645 0.000000280 11 6 0.000000411 0.000001805 -0.000000186 12 6 -0.000000998 0.000002464 -0.000000613 13 6 -0.000000126 0.000002148 -0.000000411 14 6 0.000000267 0.000000850 -0.000000073 15 6 -0.000000597 0.000000111 -0.000000007 16 6 -0.000000263 -0.000000904 0.000000129 17 6 -0.000000992 -0.000001918 0.000000174 18 6 -0.000002308 -0.000001521 0.000000158 19 6 -0.000002619 -0.000000280 -0.000000078 20 6 -0.000001687 -0.000000027 0.000000067 21 6 -0.000000051 0.000000698 -0.000000316 22 6 0.000000553 0.000000069 0.000000119 23 6 0.000001863 -0.000000890 0.000000185 24 6 0.000001049 -0.000000463 0.000000055 25 6 0.000000669 -0.000000861 0.000000120 26 6 0.000001499 -0.000001278 0.000000227 27 6 0.000001190 -0.000001534 0.000000295 28 6 0.000000119 -0.000001210 0.000000295 29 6 -0.000000654 -0.000000769 0.000000010 30 6 -0.000000409 -0.000000604 0.000000019 31 6 -0.000000195 -0.000001444 0.000000194 32 1 0.000000848 0.000001430 -0.000000146 33 1 -0.000001498 0.000002896 -0.000000468 34 1 0.000000599 -0.000001131 0.000000201 35 1 -0.000002519 -0.000002320 0.000000102 36 1 -0.000000712 0.000001193 -0.000000170 37 1 0.000002583 -0.000001316 0.000000343 38 1 0.000002305 -0.000001425 0.000000347 39 1 0.000001791 -0.000001822 0.000000402 40 1 -0.000001488 -0.000000605 0.000000020 41 1 -0.000000985 -0.000000251 -0.000000028 42 1 -0.000000743 0.000002423 -0.000000370 43 1 0.000000711 0.000002634 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002896 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 0.000000318 RMS 0.000000069 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 22 52 DE= -4.55D-12 DEPred=-1.33D-11 R= 3.41D-01 Trust test= 3.41D-01 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00090 0.00199 0.00478 0.01040 0.01137 Eigenvalues --- 0.01290 0.01608 0.01642 0.01728 0.01808 Eigenvalues --- 0.01867 0.01906 0.01986 0.02051 0.02091 Eigenvalues --- 0.02129 0.02147 0.02158 0.02189 0.02203 Eigenvalues --- 0.02214 0.02239 0.02287 0.02407 0.02469 Eigenvalues --- 0.02518 0.02540 0.02615 0.02646 0.03055 Eigenvalues --- 0.03362 0.03383 0.04899 0.05377 0.05829 Eigenvalues --- 0.05903 0.06462 0.06542 0.07345 0.07532 Eigenvalues --- 0.08253 0.09162 0.09360 0.10483 0.12174 Eigenvalues --- 0.13043 0.13957 0.15780 0.15915 0.15993 Eigenvalues --- 0.15997 0.16003 0.16008 0.16099 0.16113 Eigenvalues --- 0.16449 0.17253 0.18160 0.20840 0.21533 Eigenvalues --- 0.22011 0.22178 0.22902 0.23012 0.23682 Eigenvalues --- 0.23808 0.24246 0.24353 0.24595 0.24967 Eigenvalues --- 0.25262 0.25353 0.25990 0.27465 0.28038 Eigenvalues --- 0.29485 0.29774 0.30842 0.31342 0.32994 Eigenvalues --- 0.33292 0.33534 0.34340 0.34647 0.35002 Eigenvalues --- 0.35113 0.35190 0.35248 0.35384 0.35430 Eigenvalues --- 0.35476 0.35569 0.35675 0.35897 0.35922 Eigenvalues --- 0.36199 0.36707 0.37711 0.40560 0.42055 Eigenvalues --- 0.42525 0.43165 0.45765 0.45879 0.46379 Eigenvalues --- 0.46973 0.47917 0.48428 0.49081 0.49337 Eigenvalues --- 0.50973 0.51696 0.51845 0.53228 0.53946 Eigenvalues --- 0.54874 0.56353 0.56916 0.59423 0.61045 Eigenvalues --- 0.65091 0.67040 1.29856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.58703962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24179 0.75821 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 -0.00000 -0.00000 -0.00000 2.06702 R21 2.93484 -0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 -0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 -0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 -0.00000 0.00000 0.00000 2.05142 R34 2.58507 0.00000 0.00000 0.00000 0.00000 2.58507 R35 2.04090 -0.00000 -0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 0.00000 -0.00000 2.64691 R38 2.64597 -0.00000 -0.00000 0.00000 0.00000 2.64597 R39 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R40 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 -0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 0.00000 0.00000 -0.00000 0.00000 2.64304 R44 2.71832 0.00000 -0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 -0.00000 0.00000 0.00000 1.55200 A2 1.87155 0.00000 0.00000 -0.00000 0.00000 1.87155 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 0.00000 -0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A6 2.09539 -0.00000 -0.00000 0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 -0.00000 0.00000 2.27737 A8 1.95016 -0.00000 -0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 -0.00000 0.00000 2.21553 A14 2.14166 -0.00000 -0.00000 0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 -0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 -0.00000 0.00000 1.88665 A17 1.90237 -0.00000 -0.00000 0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 -0.00000 0.00000 0.00000 1.95916 A19 1.87443 0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 0.00000 -0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 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0.00000 0.00000 0.01859 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12368 D93 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13672 0.00000 -0.00000 -0.00000 -0.00000 3.13672 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 -0.00000 -0.00000 3.12749 D100 -0.00909 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.095670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578343 5.333670 7.261304 2 9 0 -1.127526 7.968412 3.817423 3 9 0 3.875551 9.622285 3.827603 4 8 0 3.099170 5.642121 4.899183 5 1 0 3.278974 5.389135 3.971801 6 7 0 5.299213 7.394295 0.961998 7 7 0 4.424379 5.993439 2.492941 8 7 0 4.969130 7.070880 3.098479 9 7 0 2.035439 7.549767 8.474667 10 7 0 -0.329105 9.373866 15.482041 11 6 0 4.644353 6.235772 1.212878 12 6 0 5.481508 7.894443 2.169873 13 6 0 4.924534 7.192420 4.546624 14 6 0 3.516946 6.947943 5.055011 15 6 0 2.405360 8.022698 4.909235 16 6 0 1.045691 7.535052 4.562283 17 6 0 0.101533 8.394993 4.137221 18 6 0 0.338405 9.827027 4.264441 19 6 0 1.627493 10.192295 4.201382 20 6 0 2.655266 9.363436 4.345390 21 6 0 3.040041 7.600905 6.286246 22 6 0 2.257443 6.937833 7.349621 23 6 0 0.953195 5.546236 8.843941 24 6 0 1.296784 6.773813 9.340236 25 6 0 0.946973 7.315624 10.666763 26 6 0 0.339222 6.516361 11.643357 27 6 0 0.007345 7.041439 12.881987 28 6 0 0.286487 8.384023 13.162362 29 6 0 0.898737 9.190788 12.197753 30 6 0 1.225317 8.656049 10.960535 31 6 0 -0.054511 8.932882 14.447538 32 1 0 4.320352 5.552485 0.441558 33 1 0 5.958817 8.830812 2.419591 34 1 0 0.815545 6.482133 4.667158 35 1 0 -0.478174 10.461954 4.602272 36 1 0 3.661856 8.394646 6.688460 37 1 0 0.371246 4.765989 9.311852 38 1 0 0.130183 5.471133 11.441973 39 1 0 -0.462024 6.420129 13.636350 40 1 0 1.113231 10.229570 12.422731 41 1 0 1.699659 9.270358 10.204475 42 1 0 5.293338 8.179814 4.814258 43 1 0 5.569282 6.427074 4.988203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111155 0.000000 3 F 5.954804 5.269363 0.000000 4 O 2.826247 4.944370 4.194372 0.000000 5 H 3.703519 5.108204 4.277413 0.977941 0.000000 6 N 7.600810 7.055923 3.899031 4.838566 4.142577 7 N 5.592182 6.039737 3.905260 2.769404 1.965747 8 N 5.643089 6.204165 2.870053 2.963214 2.539210 9 N 2.567542 5.645311 5.410781 4.189836 5.146894 10 N 9.356391 11.776081 12.392206 11.733536 12.703619 11 C 6.840882 6.565081 4.346989 4.040898 3.192602 12 C 6.907599 6.811697 2.883159 4.265866 3.791394 13 C 4.692700 6.145025 2.742554 2.420677 2.508012 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667023 3.698146 2.426946 2.479641 2.928761 16 C 3.523424 2.337839 3.592270 2.813088 3.152964 17 C 4.616553 1.339712 3.980619 4.140618 4.377063 18 C 5.541560 2.408988 3.569895 5.053529 5.331741 19 C 5.742106 3.561350 2.349125 4.832892 5.084333 20 C 5.089335 4.066245 1.350631 3.788392 4.040253 21 C 2.868389 4.857856 3.290741 2.400890 3.210245 22 C 1.744223 4.999653 4.714782 2.896899 3.853785 23 C 1.714856 5.955017 7.093517 4.491716 5.401081 24 C 2.544650 6.148643 6.719595 4.924660 5.887827 25 C 3.990479 7.186316 7.789183 6.379463 7.346571 26 C 4.704951 8.093518 9.123508 7.339311 8.292499 27 C 6.080837 9.182240 10.178686 8.674250 9.634577 28 C 6.767276 9.460446 10.077321 9.149281 10.118831 29 C 6.301408 8.708035 8.894213 8.408571 9.369332 30 C 4.984690 7.552004 7.670467 7.023893 7.983272 31 C 8.201371 10.727577 11.344764 10.580448 11.550382 32 H 7.353600 6.849273 5.312854 4.622741 3.684259 33 H 7.406804 7.274196 2.636081 4.949112 4.629909 34 H 2.937759 2.589710 4.464196 2.444258 2.783280 35 H 6.131803 2.693584 4.501120 6.009687 6.344064 36 H 3.746832 5.600242 3.120459 3.330844 4.069390 37 H 2.446240 6.533803 8.120391 5.261257 6.112228 38 H 4.426517 8.121083 9.446612 7.186948 8.107100 39 H 6.781202 9.962500 11.192850 9.467074 10.414486 40 H 7.129270 9.175246 9.048504 9.032851 9.976896 41 H 4.916755 7.105101 6.747062 6.577906 7.510283 42 H 5.281075 6.501220 2.250407 3.355811 3.543344 43 H 4.721241 6.970918 3.798038 2.593363 2.712177 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192472 6.626480 6.143230 0.000000 10 N 15.698035 14.238665 13.664832 7.617197 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433467 12 C 1.319978 2.199025 1.342794 7.193373 14.600196 13 C 3.609803 2.430087 1.453920 4.889181 12.326507 14 C 4.486475 2.880748 2.439666 3.775064 11.375419 15 C 4.934567 3.746038 3.279895 3.615635 11.003962 16 C 5.574434 4.251385 4.213259 4.035661 11.158512 17 C 6.172465 5.211345 5.150317 4.823675 11.395111 18 C 6.436919 5.876205 5.513568 5.078567 11.246576 19 C 5.639499 5.326512 4.703846 5.040867 11.478299 20 C 4.723909 4.232990 3.487774 4.552418 11.529595 21 C 5.787414 4.346205 3.763531 2.408533 9.952747 22 C 7.089602 5.401373 5.044121 1.299799 8.874724 23 C 9.188483 7.251503 7.173744 2.306892 7.769132 24 C 9.305875 7.568109 7.248028 1.377289 6.864805 25 C 10.636289 8.980640 8.574181 2.458631 5.389957 26 C 11.809475 10.034543 9.734396 3.739742 4.831924 27 C 13.046628 11.337581 10.969831 4.878117 3.509088 28 C 13.227088 11.690747 11.177353 5.072405 2.596084 29 C 12.199744 10.809096 10.191118 4.224501 3.511077 30 C 10.870114 9.435233 8.851035 2.838960 4.834822 31 C 14.590730 13.100120 12.550106 6.477351 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199892 33 H 2.150171 3.226541 2.130195 7.327887 14.507255 34 H 5.887574 4.241429 4.478800 4.138250 11.253179 35 H 7.486009 6.960742 6.590440 5.458436 10.935059 36 H 6.039371 4.893834 4.043424 2.559217 9.706375 37 H 10.045542 8.026958 8.065920 3.349602 7.732674 38 H 11.842605 9.939722 9.776936 4.093363 5.635993 39 H 13.956362 12.175161 11.872979 5.844345 3.485513 40 H 12.526357 11.291998 10.572934 4.859940 3.488831 41 H 10.094542 8.810791 8.125412 2.462807 5.655024 42 H 3.931536 3.305122 2.068511 4.940593 12.117723 43 H 4.149552 2.779420 2.084640 5.089590 12.393352 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616543 1.516420 0.000000 15 C 4.676457 4.121072 2.677142 1.553053 0.000000 16 C 5.084979 5.052648 3.893978 2.587388 1.485555 17 C 5.818181 5.750229 4.987498 3.821170 2.458094 18 C 6.383599 5.879932 5.296542 4.360877 2.818450 19 C 5.804022 4.925503 4.470897 3.850265 2.411075 20 C 4.852976 3.857260 3.146964 2.660951 1.475788 21 C 5.493311 4.794939 2.597009 1.473003 1.573814 22 C 6.621922 6.175718 3.877497 2.617573 2.674752 23 C 8.504894 8.400171 6.078518 4.784725 4.870684 24 C 8.806228 8.377460 6.026153 4.829348 4.735233 25 C 10.208459 9.648532 7.300156 6.183180 5.981302 26 C 11.287505 10.866881 8.476188 7.327380 7.203220 27 C 12.582489 12.059993 9.678833 8.578321 8.383204 28 C 12.899463 12.168103 9.857096 8.844622 8.528440 29 C 11.976194 11.101381 8.873573 7.931213 7.533714 30 C 10.609635 9.796476 7.547494 6.560824 6.197731 31 C 14.300697 13.508031 11.218208 10.242795 9.892352 32 H 1.080182 3.133707 4.461612 4.886380 5.452456 33 H 3.149318 1.080264 2.877211 4.056275 4.413437 34 H 5.162607 5.477432 4.171670 2.768570 2.226983 35 H 7.455796 6.930114 6.315236 5.339872 3.789322 36 H 5.967246 4.896831 2.761732 2.186802 2.209699 37 H 9.274324 9.322546 7.023347 5.725124 5.841816 38 H 11.206997 10.976381 8.572891 7.378646 7.373166 39 H 13.433232 12.999202 10.594082 9.473657 9.324841 40 H 12.412898 11.386647 9.261931 8.416069 7.936781 41 H 9.936234 8.986119 6.835856 5.934065 5.485821 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891680 3.178657 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364173 1.328180 0.000000 21 C 2.637009 3.726086 4.042543 3.613482 2.649809 22 C 3.097461 4.134099 4.642034 4.571627 3.881652 23 C 4.721921 5.567222 6.298806 6.602567 6.140441 24 C 4.844726 5.579266 6.000358 6.180875 5.787928 25 C 6.109220 6.671935 6.904145 7.109113 6.860872 26 C 7.188771 7.741306 8.087577 8.399709 8.168856 27 C 8.398766 8.849401 9.062626 9.375802 9.234535 28 C 8.675165 9.027042 9.014319 9.239443 9.182013 29 C 7.814311 8.138857 7.978484 8.091727 8.048280 30 C 6.498194 6.920163 6.855325 6.943194 6.804800 31 C 10.044034 10.325517 10.229826 10.459396 10.468126 32 H 5.624442 6.287783 6.981550 6.551000 5.704012 33 H 5.514429 6.119474 5.998745 4.877374 3.860808 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380036 4.355790 3.681811 2.727958 37 H 5.539042 6.326075 7.147835 7.559091 7.142759 38 H 7.240721 7.868238 8.398460 8.772540 8.478653 39 H 9.265794 9.718597 10.004015 10.373714 10.232424 40 H 8.309730 8.546278 8.204882 8.237501 8.268706 41 H 5.939131 6.334969 6.119386 6.073903 5.937232 42 H 4.303686 5.240183 5.250426 4.226596 2.929202 43 H 4.676740 5.873088 6.280572 5.507602 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096663 4.721586 3.025696 2.507503 1.400685 27 C 7.281074 5.973335 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210211 4.268738 2.793874 29 C 6.485278 5.516001 4.953158 3.763723 2.421259 30 C 5.124015 4.129921 3.771599 2.484610 1.400184 31 C 8.829332 7.726951 6.624586 5.707198 4.232345 32 H 6.324207 7.341398 9.051951 9.477345 10.910690 33 H 4.998294 6.448933 8.781626 8.594250 9.768840 34 H 2.970098 3.079342 4.282566 4.706839 6.058651 35 H 4.837273 5.239366 6.648673 6.261083 6.979146 36 H 1.085567 2.128807 4.482899 3.905456 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944127 38 H 6.291639 4.839812 2.726309 2.734086 2.161074 39 H 8.226951 6.869241 5.072842 4.655652 3.406704 40 H 6.948304 6.154770 5.896352 4.634406 3.406192 41 H 4.464999 3.728536 4.034519 2.672443 2.145048 42 H 2.753040 4.145750 6.481583 6.199497 7.340949 43 H 3.075687 4.099445 6.078721 6.108573 7.375724 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722637 2.456081 1.438472 2.456976 3.724753 32 H 11.927227 13.250784 13.642160 12.773128 11.395623 33 H 11.046012 12.168960 12.156565 11.015736 9.766488 34 H 6.992525 8.273417 8.721559 8.003349 6.670864 35 H 8.112503 8.971584 8.841812 7.823239 6.825737 36 H 6.254507 7.317540 7.301003 6.214578 4.925006 37 H 2.915603 4.249230 5.284296 5.309003 4.310471 38 H 1.084783 2.134148 3.386605 3.872687 3.402174 39 H 2.150181 1.084158 2.154487 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599240 9.712150 9.736586 8.651623 7.385954 43 H 8.464784 9.675970 9.927459 9.023841 7.714085 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120227 5.568088 6.084496 0.000000 35 H 9.972302 8.027470 6.989962 4.185319 0.000000 36 H 8.619999 6.894583 4.867187 3.980560 5.076001 37 H 6.627181 9.741464 9.759457 4.971493 7.439467 38 H 4.588162 11.771714 11.254501 6.884037 8.488810 39 H 2.671707 14.061524 13.147406 9.059936 9.897028 40 H 2.672988 13.255536 11.202635 8.618632 7.984118 41 H 4.603758 10.770569 8.884708 6.262407 6.127604 42 H 11.043853 5.193271 2.569259 4.791074 6.209948 43 H 11.286502 4.795489 3.539416 4.764884 7.280174 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604206 2.256713 0.000000 39 H 8.317349 4.704445 2.463046 0.000000 40 H 6.537912 6.330784 4.956913 4.297224 0.000000 41 H 4.120613 4.780251 4.292874 4.957262 2.486894 42 H 2.494097 7.490630 8.827328 10.679419 8.919846 43 H 3.224978 6.962235 8.494043 10.543583 9.465071 41 42 43 41 H 0.000000 42 H 6.569494 0.000000 43 H 7.089974 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253063 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4347752514 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2843. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3223 1111. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2843. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2360 41. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001860 -0.000000530 0.000000175 2 9 -0.000000642 -0.000002760 0.000000402 3 9 -0.000001994 0.000001270 -0.000000327 4 8 0.000001361 0.000000685 -0.000000112 5 1 0.000001382 0.000000790 0.000000031 6 7 -0.000000562 0.000002316 -0.000000392 7 7 0.000000639 0.000001683 -0.000000240 8 7 0.000000061 0.000002115 -0.000000288 9 7 0.000000154 -0.000000041 0.000000032 10 7 -0.000000396 -0.000001641 0.000000193 11 6 0.000000380 0.000001688 -0.000000185 12 6 -0.000000804 0.000002385 -0.000000381 13 6 -0.000000030 0.000002108 -0.000000356 14 6 0.000000269 0.000001011 -0.000000177 15 6 -0.000000431 -0.000000005 -0.000000052 16 6 -0.000000372 -0.000000938 0.000000097 17 6 -0.000000991 -0.000001856 0.000000237 18 6 -0.000002102 -0.000001487 0.000000142 19 6 -0.000002526 -0.000000523 -0.000000028 20 6 -0.000001728 0.000000294 -0.000000127 21 6 -0.000000113 0.000000681 -0.000000120 22 6 0.000000589 0.000000094 0.000000099 23 6 0.000001917 -0.000000835 0.000000178 24 6 0.000001000 -0.000000552 0.000000133 25 6 0.000000686 -0.000000800 0.000000169 26 6 0.000001494 -0.000001241 0.000000135 27 6 0.000001121 -0.000001627 0.000000259 28 6 0.000000153 -0.000001329 0.000000080 29 6 -0.000000564 -0.000000675 -0.000000033 30 6 -0.000000367 -0.000000731 -0.000000027 31 6 -0.000000270 -0.000001309 0.000000594 32 1 0.000000821 0.000001449 -0.000000204 33 1 -0.000001511 0.000002875 -0.000000492 34 1 0.000000619 -0.000001199 0.000000194 35 1 -0.000002568 -0.000002266 0.000000189 36 1 -0.000000680 0.000001207 -0.000000194 37 1 0.000002569 -0.000001340 0.000000346 38 1 0.000002252 -0.000001434 0.000000345 39 1 0.000001726 -0.000001822 0.000000420 40 1 -0.000001451 -0.000000569 0.000000059 41 1 -0.000000934 -0.000000237 -0.000000016 42 1 -0.000000753 0.000002454 -0.000000383 43 1 0.000000737 0.000002643 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 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 0.000000394 RMS 0.000000049 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 22 53 DE= 1.73D-11 DEPred=-2.10D-11 R=-8.25D-01 Trust test=-8.25D-01 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00115 0.00219 0.00238 0.01042 0.01127 Eigenvalues --- 0.01313 0.01605 0.01632 0.01727 0.01803 Eigenvalues --- 0.01866 0.01894 0.01991 0.02046 0.02091 Eigenvalues --- 0.02130 0.02145 0.02160 0.02188 0.02204 Eigenvalues --- 0.02216 0.02240 0.02284 0.02402 0.02463 Eigenvalues --- 0.02517 0.02534 0.02598 0.02636 0.03095 Eigenvalues --- 0.03375 0.03477 0.04772 0.05375 0.05818 Eigenvalues --- 0.05850 0.06464 0.06569 0.07297 0.07503 Eigenvalues --- 0.08246 0.09164 0.09229 0.10788 0.12191 Eigenvalues --- 0.13245 0.13913 0.15732 0.15863 0.15981 Eigenvalues --- 0.16002 0.16004 0.16009 0.16076 0.16151 Eigenvalues --- 0.16297 0.17321 0.18206 0.20758 0.21468 Eigenvalues --- 0.22003 0.22141 0.22665 0.22935 0.23508 Eigenvalues --- 0.23796 0.24113 0.24373 0.24582 0.24883 Eigenvalues --- 0.25102 0.25334 0.25993 0.27378 0.28274 Eigenvalues --- 0.29627 0.29818 0.30780 0.31664 0.32942 Eigenvalues --- 0.33329 0.33517 0.34319 0.34708 0.35005 Eigenvalues --- 0.35107 0.35199 0.35269 0.35381 0.35433 Eigenvalues --- 0.35471 0.35578 0.35665 0.35909 0.35942 Eigenvalues --- 0.36067 0.36650 0.37918 0.40347 0.42156 Eigenvalues --- 0.42514 0.43284 0.45744 0.45840 0.46377 Eigenvalues --- 0.47317 0.47886 0.48495 0.49146 0.49669 Eigenvalues --- 0.51210 0.51617 0.51833 0.53390 0.53950 Eigenvalues --- 0.56022 0.56203 0.57340 0.59480 0.60898 Eigenvalues --- 0.64829 0.66892 1.29745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.48033764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79042 0.20958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 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0.00000 2.50990 R32 2.79200 -0.00000 -0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 0.00000 -0.00000 0.00000 0.00000 2.05142 R34 2.58507 -0.00000 -0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64597 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 0.00000 -0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 -0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A1 1.55200 -0.00000 -0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 -0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 -0.00000 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-0.00000 0.00000 0.00000 0.00753 D92 -3.12368 -0.00000 -0.00000 0.00000 0.00000 -3.12368 D93 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D96 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D97 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D99 3.12749 0.00000 0.00000 -0.00000 -0.00000 3.12749 D100 -0.00910 0.00000 0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 -0.00000 0.00000 0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.347669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578359 5.333660 7.261311 2 9 0 -1.127524 7.968417 3.817442 3 9 0 3.875557 9.622282 3.827608 4 8 0 3.099173 5.642116 4.899182 5 1 0 3.278964 5.389136 3.971796 6 7 0 5.299210 7.394302 0.961993 7 7 0 4.424355 5.993452 2.492930 8 7 0 4.969125 7.070881 3.098473 9 7 0 2.035444 7.549763 8.474668 10 7 0 -0.329130 9.373880 15.482026 11 6 0 4.644331 6.235789 1.212867 12 6 0 5.481515 7.894440 2.169871 13 6 0 4.924537 7.192413 4.546618 14 6 0 3.516951 6.947937 5.055011 15 6 0 2.405366 8.022694 4.909240 16 6 0 1.045695 7.535051 4.562292 17 6 0 0.101537 8.394995 4.137237 18 6 0 0.338412 9.827027 4.264460 19 6 0 1.627500 10.192294 4.201396 20 6 0 2.655272 9.363432 4.345397 21 6 0 3.040051 7.600898 6.286248 22 6 0 2.257453 6.937826 7.349624 23 6 0 0.953208 5.546229 8.843946 24 6 0 1.296791 6.773809 9.340238 25 6 0 0.946974 7.315624 10.666762 26 6 0 0.339229 6.516360 11.643358 27 6 0 0.007346 7.041441 12.881985 28 6 0 0.286475 8.384029 13.162354 29 6 0 0.898719 9.190794 12.197742 30 6 0 1.225307 8.656052 10.960527 31 6 0 -0.054530 8.932892 14.447527 32 1 0 4.320317 5.552512 0.441544 33 1 0 5.958839 8.830801 2.419593 34 1 0 0.815548 6.482132 4.667165 35 1 0 -0.478164 10.461955 4.602297 36 1 0 3.661868 8.394638 6.688461 37 1 0 0.371261 4.765981 9.311858 38 1 0 0.130200 5.471129 11.441979 39 1 0 -0.462019 6.420131 13.636351 40 1 0 1.113204 10.229579 12.422714 41 1 0 1.699644 9.270361 10.204464 42 1 0 5.293345 8.179804 4.814255 43 1 0 5.569285 6.427063 4.988191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954805 5.269363 0.000000 4 O 2.826246 4.944371 4.194372 0.000000 5 H 3.703517 5.108194 4.277410 0.977941 0.000000 6 N 7.600814 7.055927 3.899029 4.838572 4.142584 7 N 5.592180 6.039717 3.905246 2.769404 1.965748 8 N 5.643088 6.204162 2.870048 2.963215 2.539213 9 N 2.567542 5.645298 5.410778 4.189836 5.146892 10 N 9.356391 11.776047 12.392198 11.733538 12.703619 11 C 6.840883 6.565068 4.346978 4.040901 3.192607 12 C 6.907602 6.811708 2.883163 4.265871 3.791400 13 C 4.692698 6.145025 2.742554 2.420677 2.508015 14 C 3.351386 4.913665 2.964327 1.379851 1.913074 15 C 3.667026 3.698146 2.426946 2.479641 2.928754 16 C 3.523429 2.337839 3.592271 2.813088 3.152955 17 C 4.616558 1.339712 3.980619 4.140618 4.377054 18 C 5.541564 2.408988 3.569895 5.053528 5.331733 19 C 5.742109 3.561350 2.349125 4.832892 5.084327 20 C 5.089338 4.066246 1.350630 3.788393 4.040248 21 C 2.868389 4.857855 3.290741 2.400890 3.210243 22 C 1.744223 4.999650 4.714781 2.896899 3.853784 23 C 1.714856 5.955013 7.093516 4.491716 5.401079 24 C 2.544650 6.148631 6.719592 4.924660 5.887826 25 C 3.990479 7.186297 7.789178 6.379464 7.346570 26 C 4.704951 8.093503 9.123504 7.339312 8.292499 27 C 6.080837 9.182219 10.178681 8.674252 9.634576 28 C 6.767276 9.460417 10.077314 9.149282 10.118830 29 C 6.301408 8.708001 8.894205 8.408572 9.369330 30 C 4.984690 7.551974 7.670460 7.023894 7.983271 31 C 8.201372 10.727545 11.344757 10.580450 11.550382 32 H 7.353601 6.849253 5.312840 4.622744 3.684263 33 H 7.406809 7.274217 2.636098 4.949117 4.629916 34 H 2.937764 2.589710 4.464197 2.444259 2.783271 35 H 6.131807 2.693585 4.501120 6.009686 6.344055 36 H 3.746832 5.600241 3.120457 3.330844 4.069389 37 H 2.446240 6.533801 8.120391 5.261257 6.112227 38 H 4.426517 8.121076 9.446609 7.186949 8.107100 39 H 6.781202 9.962483 11.192845 9.467075 10.414487 40 H 7.129269 9.175207 9.048495 9.032852 9.976895 41 H 4.916755 7.105068 6.747054 6.577907 7.510281 42 H 5.281073 6.501222 2.250408 3.355811 3.543346 43 H 4.721239 6.970917 3.798038 2.593361 2.712181 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192473 6.626476 6.143231 0.000000 10 N 15.698035 14.238664 13.664835 7.617197 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433465 12 C 1.319978 2.199024 1.342794 7.193377 14.600199 13 C 3.609803 2.430088 1.453920 4.889185 12.326515 14 C 4.486477 2.880743 2.439665 3.775064 11.375421 15 C 4.934568 3.746023 3.279891 3.615630 11.003954 16 C 5.574437 4.251368 4.213256 4.035653 11.158496 17 C 6.172468 5.211325 5.150313 4.823663 11.395084 18 C 6.436921 5.876184 5.513563 5.078553 11.246544 19 C 5.639499 5.326493 4.703841 5.040857 11.478276 20 C 4.723907 4.232972 3.487768 4.552413 11.529583 21 C 5.787415 4.346199 3.763530 2.408533 9.952747 22 C 7.089604 5.401369 5.044121 1.299799 8.874724 23 C 9.188486 7.251501 7.173744 2.306892 7.769133 24 C 9.305877 7.568107 7.248029 1.377289 6.864806 25 C 10.636291 8.980637 8.574182 2.458631 5.389957 26 C 11.809477 10.034542 9.734397 3.739742 4.831925 27 C 13.046629 11.337580 10.969833 4.878116 3.509089 28 C 13.227088 11.690745 11.177355 5.072405 2.596085 29 C 12.199743 10.809092 10.191120 4.224501 3.511077 30 C 10.870114 9.435229 8.851036 2.838960 4.834822 31 C 14.590730 13.100118 12.550108 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587243 16.199887 33 H 2.150171 3.226541 2.130195 7.327893 14.507262 34 H 5.887579 4.241414 4.478797 4.138243 11.253165 35 H 7.486011 6.960721 6.590435 5.458420 10.935019 36 H 6.039370 4.893829 4.043423 2.559219 9.706378 37 H 10.045546 8.026957 8.065920 3.349602 7.732675 38 H 11.842608 9.939722 9.776937 4.093362 5.635994 39 H 13.956365 12.175161 11.872981 5.844345 3.485514 40 H 12.526355 11.291993 10.572936 4.859940 3.488831 41 H 10.094540 8.810786 8.125413 2.462807 5.655025 42 H 3.931535 3.305122 2.068511 4.940597 12.117731 43 H 4.149549 2.779427 2.084641 5.089598 12.393370 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479589 2.540078 0.000000 14 C 4.066965 3.616547 1.516420 0.000000 15 C 4.676447 4.121077 2.677141 1.553053 0.000000 16 C 5.084969 5.052656 3.893977 2.587389 1.485555 17 C 5.818168 5.750239 4.987497 3.821170 2.458094 18 C 6.383584 5.879941 5.296541 4.360876 2.818450 19 C 5.804008 4.925511 4.470897 3.850265 2.411075 20 C 4.852963 3.857266 3.146964 2.660951 1.475788 21 C 5.493308 4.794942 2.597010 1.473003 1.573814 22 C 6.621920 6.175721 3.877499 2.617573 2.674751 23 C 8.504895 8.400174 6.078519 4.784725 4.870683 24 C 8.806227 8.377463 6.026156 4.829348 4.735229 25 C 10.208458 9.648536 7.300161 6.183181 5.981297 26 C 11.287505 10.866884 8.476191 7.327380 7.203216 27 C 12.582488 12.059997 9.678838 8.578321 8.383199 28 C 12.899460 12.168106 9.857102 8.844623 8.528432 29 C 11.976190 11.101384 8.873580 7.931214 7.533705 30 C 10.609631 9.796479 7.547501 6.560824 6.197722 31 C 14.300695 13.508035 11.218216 10.242796 9.892344 32 H 1.080182 3.133708 4.461613 4.886378 5.452444 33 H 3.149318 1.080264 2.877209 4.056281 4.413450 34 H 5.162600 5.477439 4.171669 2.768570 2.226983 35 H 7.455781 6.930123 6.315235 5.339871 3.789321 36 H 5.967243 4.896832 2.761733 2.186802 2.209699 37 H 9.274325 9.322549 7.023347 5.725124 5.841816 38 H 11.206998 10.976384 8.572893 7.378646 7.373165 39 H 13.433233 12.999206 10.594086 9.473658 9.324837 40 H 12.412892 11.386650 9.261940 8.416070 7.936771 41 H 9.936228 8.986122 6.835863 5.934065 5.485811 42 H 4.143719 2.666384 1.087470 2.175094 2.893809 43 H 3.891683 3.178652 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417045 1.457056 0.000000 19 C 2.744028 2.358594 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726085 4.042541 3.613481 2.649809 22 C 3.097459 4.134096 4.642030 4.571624 3.881650 23 C 4.721920 5.567219 6.298802 6.602565 6.140441 24 C 4.844719 5.579256 6.000346 6.180866 5.787923 25 C 6.109209 6.671919 6.904127 7.109100 6.860864 26 C 7.188763 7.741294 8.087562 8.399699 8.168851 27 C 8.398756 8.849384 9.062607 9.375788 9.234527 28 C 8.675151 9.027018 9.014292 9.239423 9.182002 29 C 7.814293 8.138829 7.978452 8.091704 8.048267 30 C 6.498178 6.920137 6.855296 6.943173 6.804788 31 C 10.044019 10.325491 10.229796 10.459375 10.468114 32 H 5.624427 6.287763 6.981528 6.550980 5.703995 33 H 5.514445 6.119494 5.998766 4.877395 3.860825 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300078 2.196511 1.088147 2.160385 3.330341 36 H 3.479058 4.380035 4.355787 3.681809 2.727957 37 H 5.539042 6.326073 7.147831 7.559090 7.142759 38 H 7.240718 7.868232 8.398452 8.772535 8.478650 39 H 9.265786 9.718583 10.003998 10.373702 10.232417 40 H 8.309710 8.546246 8.204845 8.237474 8.268691 41 H 5.939112 6.334940 6.119353 6.073878 5.937218 42 H 4.303687 5.240185 5.250427 4.226598 2.929203 43 H 4.676740 5.873087 6.280572 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096662 4.721585 3.025696 2.507502 1.400684 27 C 7.281074 5.973335 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210211 4.268738 2.793874 29 C 6.485278 5.516001 4.953158 3.763723 2.421259 30 C 5.124015 4.129921 3.771599 2.484610 1.400184 31 C 8.829332 7.726951 6.624586 5.707198 4.232346 32 H 6.324203 7.341395 9.051951 9.477343 10.910687 33 H 4.998300 6.448939 8.781632 8.594256 9.768845 34 H 2.970098 3.079340 4.282565 4.706833 6.058642 35 H 4.837270 5.239360 6.648668 6.261068 6.979123 36 H 1.085567 2.128807 4.482900 3.905457 4.935767 37 H 4.930873 3.482096 1.079996 2.211059 2.944127 38 H 6.291638 4.839812 2.726309 2.734086 2.161074 39 H 8.226951 6.869241 5.072842 4.655652 3.406704 40 H 6.948304 6.154770 5.896351 4.634406 3.406192 41 H 4.464999 3.728536 4.034519 2.672443 2.145048 42 H 2.753040 4.145751 6.481583 6.199499 7.340953 43 H 3.075690 4.099449 6.078724 6.108581 7.375735 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927226 13.250782 13.642155 12.773121 11.395616 33 H 11.046017 12.168966 12.156571 11.015743 9.766495 34 H 6.992519 8.273408 8.721546 8.003334 6.670850 35 H 8.112484 8.971559 8.841777 7.823199 6.825701 36 H 6.254508 7.317542 7.301005 6.214582 4.925009 37 H 2.915604 4.249230 5.284295 5.309002 4.310471 38 H 1.084783 2.134148 3.386606 3.872687 3.402174 39 H 2.150181 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599242 9.712154 9.736592 8.651631 7.385961 43 H 8.464793 9.675982 9.927474 9.023858 7.714100 31 32 33 34 35 31 C 0.000000 32 H 15.057683 0.000000 33 H 13.447759 4.164686 0.000000 34 H 10.120214 5.568077 6.084511 0.000000 35 H 9.972264 8.027448 6.989983 4.185319 0.000000 36 H 8.620002 6.894579 4.867191 3.980560 5.075998 37 H 6.627182 9.741466 9.759462 4.971492 7.439463 38 H 4.588163 11.771716 11.254505 6.884035 8.488799 39 H 2.671707 14.061524 13.147411 9.059929 9.897007 40 H 2.672988 13.255527 11.202642 8.618614 7.984071 41 H 4.603758 10.770559 8.884716 6.262390 6.127563 42 H 11.043860 5.193270 2.569257 4.791075 6.209949 43 H 11.286519 4.795494 3.539407 4.764883 7.280173 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604205 2.256715 0.000000 39 H 8.317350 4.704446 2.463046 0.000000 40 H 6.537917 6.330783 4.956913 4.297225 0.000000 41 H 4.120618 4.780250 4.292874 4.957262 2.486895 42 H 2.494097 7.490630 8.827328 10.679422 8.919855 43 H 3.224983 6.962237 8.494048 10.543593 9.465090 41 42 43 41 H 0.000000 42 H 6.569502 0.000000 43 H 7.089992 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253070 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4353825109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000013 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2672 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3330 328. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001804 -0.000000526 0.000000160 2 9 -0.000000602 -0.000002721 0.000000412 3 9 -0.000002020 0.000001300 -0.000000325 4 8 0.000001327 0.000000670 -0.000000296 5 1 0.000001414 0.000000771 0.000000164 6 7 -0.000000575 0.000002389 -0.000000438 7 7 0.000000765 0.000001489 -0.000000255 8 7 0.000000182 0.000002206 -0.000000167 9 7 0.000000235 -0.000000034 0.000000093 10 7 -0.000000403 -0.000001628 0.000000306 11 6 0.000000419 0.000001797 -0.000000120 12 6 -0.000000971 0.000002379 -0.000000604 13 6 -0.000000028 0.000002133 -0.000000396 14 6 0.000000189 0.000000902 -0.000000101 15 6 -0.000000490 0.000000202 -0.000000001 16 6 -0.000000236 -0.000000935 0.000000170 17 6 -0.000001053 -0.000002091 0.000000196 18 6 -0.000002140 -0.000001297 0.000000067 19 6 -0.000002280 -0.000000620 0.000000015 20 6 -0.000001881 0.000000213 -0.000000111 21 6 -0.000000115 0.000000762 -0.000000227 22 6 0.000000613 0.000000079 0.000000084 23 6 0.000001875 -0.000000912 0.000000132 24 6 0.000001012 -0.000000516 0.000000157 25 6 0.000000677 -0.000000832 0.000000108 26 6 0.000001462 -0.000001280 0.000000249 27 6 0.000001174 -0.000001451 0.000000355 28 6 0.000000116 -0.000001207 0.000000279 29 6 -0.000000678 -0.000000788 0.000000090 30 6 -0.000000395 -0.000000589 0.000000090 31 6 -0.000000134 -0.000001522 0.000000040 32 1 0.000000849 0.000001439 -0.000000143 33 1 -0.000001525 0.000002849 -0.000000472 34 1 0.000000608 -0.000001160 0.000000199 35 1 -0.000002620 -0.000002268 0.000000162 36 1 -0.000000718 0.000001160 -0.000000170 37 1 0.000002578 -0.000001310 0.000000341 38 1 0.000002282 -0.000001424 0.000000353 39 1 0.000001799 -0.000001807 0.000000371 40 1 -0.000001484 -0.000000641 0.000000014 41 1 -0.000000973 -0.000000240 -0.000000033 42 1 -0.000000765 0.000002407 -0.000000369 43 1 0.000000707 0.000002655 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002849 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000053 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 22 54 DE= 1.36D-12 DEPred=-6.35D-12 R=-2.15D-01 Trust test=-2.15D-01 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00095 0.00175 0.00433 0.01042 0.01132 Eigenvalues --- 0.01280 0.01605 0.01635 0.01724 0.01808 Eigenvalues --- 0.01867 0.01906 0.01992 0.02041 0.02091 Eigenvalues --- 0.02131 0.02146 0.02160 0.02189 0.02204 Eigenvalues --- 0.02216 0.02240 0.02284 0.02396 0.02462 Eigenvalues --- 0.02517 0.02539 0.02599 0.02632 0.03024 Eigenvalues --- 0.03353 0.03451 0.04800 0.05382 0.05825 Eigenvalues --- 0.05897 0.06372 0.06543 0.07312 0.07508 Eigenvalues --- 0.08249 0.09125 0.09269 0.10352 0.12221 Eigenvalues --- 0.13047 0.13994 0.15765 0.15862 0.15977 Eigenvalues --- 0.16002 0.16007 0.16012 0.16105 0.16122 Eigenvalues --- 0.16315 0.17234 0.18193 0.20793 0.21513 Eigenvalues --- 0.22008 0.22151 0.22865 0.23029 0.23695 Eigenvalues --- 0.23800 0.24137 0.24415 0.24604 0.24927 Eigenvalues --- 0.25159 0.25345 0.25988 0.27566 0.28028 Eigenvalues --- 0.29338 0.29883 0.30672 0.31308 0.33147 Eigenvalues --- 0.33316 0.33603 0.34336 0.34742 0.35018 Eigenvalues --- 0.35109 0.35209 0.35271 0.35388 0.35433 Eigenvalues --- 0.35483 0.35580 0.35672 0.35903 0.35944 Eigenvalues --- 0.36228 0.37049 0.37556 0.40381 0.42135 Eigenvalues --- 0.42530 0.43380 0.45790 0.45924 0.46425 Eigenvalues --- 0.46984 0.47963 0.48490 0.49175 0.49522 Eigenvalues --- 0.50755 0.51588 0.51722 0.53311 0.53891 Eigenvalues --- 0.55442 0.55807 0.56921 0.59514 0.60552 Eigenvalues --- 0.64724 0.67373 1.29791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.36397242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.51720555D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93484 -0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 -0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 A1 1.55200 -0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09539 -0.00000 0.00000 -0.00000 -0.00000 2.09539 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 0.00000 0.00000 -0.00000 -0.00000 2.00082 A10 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 -0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 0.00000 0.00000 -0.00000 -0.00000 2.01263 A23 1.99970 0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 -0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 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2.06842 A44 2.18236 -0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 0.00000 0.00000 -0.00000 -0.00000 2.03573 A46 2.13696 0.00000 0.00000 0.00000 0.00000 2.13696 A47 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99359 0.00000 0.00000 0.00000 0.00000 1.99360 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 0.00000 0.00000 -0.00000 -0.00000 1.93317 A53 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10219 A54 2.24781 -0.00000 0.00000 -0.00000 -0.00000 2.24781 A55 1.99575 -0.00000 0.00000 0.00000 0.00000 1.99575 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 A57 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 A58 2.11805 0.00000 0.00000 -0.00000 -0.00000 2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 -0.00000 0.00000 0.00000 0.00000 2.07858 A61 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A62 2.09901 -0.00000 0.00000 -0.00000 -0.00000 2.09901 A63 2.07706 -0.00000 0.00000 0.00000 0.00000 2.07706 A64 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A68 2.09173 -0.00000 0.00000 -0.00000 -0.00000 2.09173 A69 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 -0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10538 A74 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A75 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 -0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D3 -0.01256 0.00000 0.00000 -0.00000 -0.00000 -0.01257 D4 3.12432 0.00000 0.00000 -0.00001 -0.00001 3.12431 D5 -0.87222 0.00000 0.00000 0.00001 0.00001 -0.87222 D6 1.68096 -0.00000 0.00000 0.00001 0.00001 1.68097 D7 2.90135 0.00000 0.00000 0.00000 0.00000 2.90135 D8 -0.00777 0.00000 0.00000 -0.00000 -0.00000 -0.00777 D9 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D10 0.00722 -0.00000 0.00000 0.00000 0.00000 0.00722 D11 -3.12391 -0.00000 0.00000 0.00000 0.00000 -3.12390 D12 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D13 3.13386 -0.00000 0.00000 -0.00000 -0.00000 3.13386 D14 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 0.00000 0.00000 -0.00000 -0.00000 -3.13665 D16 -0.00471 0.00000 0.00000 -0.00000 -0.00000 -0.00471 D17 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D18 -3.13769 0.00000 0.00000 0.00000 0.00000 -3.13769 D19 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D20 -0.86288 -0.00000 0.00000 -0.00001 -0.00001 -0.86289 D21 -3.01218 -0.00000 0.00000 -0.00001 -0.00001 -3.01219 D22 1.19223 -0.00000 0.00000 -0.00001 -0.00001 1.19222 D23 2.26934 -0.00000 0.00000 -0.00001 -0.00001 2.26932 D24 0.12004 -0.00000 0.00000 -0.00001 -0.00001 0.12003 D25 -1.95874 -0.00000 0.00000 -0.00001 -0.00001 -1.95875 D26 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D27 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D28 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D29 -3.13754 -0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.18935 -0.00000 0.00000 -0.00000 -0.00000 1.18935 D31 -1.32371 -0.00000 0.00000 0.00000 0.00000 -1.32371 D32 -2.62642 -0.00000 0.00000 -0.00000 -0.00000 -2.62642 D33 -2.98732 -0.00000 0.00000 -0.00000 -0.00000 -2.98732 D34 0.78281 -0.00000 0.00000 0.00000 0.00000 0.78281 D35 -0.51991 0.00000 0.00000 -0.00000 -0.00000 -0.51991 D36 -0.88286 -0.00000 0.00000 -0.00000 -0.00000 -0.88286 D37 2.88726 -0.00000 0.00000 0.00000 0.00000 2.88726 D38 1.58455 0.00000 0.00000 -0.00000 -0.00000 1.58455 D39 -0.04596 -0.00000 0.00000 -0.00000 -0.00000 -0.04597 D40 -2.56341 -0.00000 0.00000 -0.00000 -0.00000 -2.56342 D41 2.45548 -0.00000 0.00000 -0.00000 -0.00000 2.45548 D42 -0.06197 -0.00000 0.00000 -0.00000 -0.00000 -0.06198 D43 0.07343 0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 -0.00000 0.00000 0.00000 0.00000 2.66087 D45 -2.38611 0.00000 0.00000 0.00000 0.00000 -2.38611 D46 0.20133 -0.00000 0.00000 0.00000 0.00000 0.20133 D47 -2.89083 0.00000 0.00000 0.00000 0.00000 -2.89082 D48 0.26531 0.00000 0.00000 0.00000 0.00000 0.26531 D49 -0.30399 0.00000 0.00000 0.00000 0.00000 -0.30399 D50 2.85215 0.00000 0.00000 -0.00000 -0.00000 2.85215 D51 2.26904 0.00000 0.00000 0.00000 0.00000 2.26904 D52 -0.85800 0.00000 0.00000 -0.00000 -0.00000 -0.85800 D53 0.10421 -0.00000 0.00000 -0.00000 -0.00000 0.10421 D54 3.08565 -0.00000 0.00000 -0.00000 -0.00000 3.08565 D55 -2.44255 0.00000 0.00000 -0.00000 -0.00000 -2.44255 D56 0.53889 0.00000 0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 -0.00000 0.00000 -0.00000 -0.00000 1.27786 D58 -2.02388 -0.00000 0.00000 -0.00000 -0.00000 -2.02388 D59 -0.19088 0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20459 -0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51687 -0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40517 -0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71971 -0.00000 0.00000 0.00000 0.00000 2.71971 D74 -0.25449 -0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14571 -0.00000 0.00000 -0.00002 -0.00002 -0.14573 D76 2.98318 -0.00000 0.00000 -0.00002 -0.00002 2.98316 D77 1.17053 0.00000 0.00000 -0.00002 -0.00002 1.17052 D78 -1.98376 -0.00000 0.00000 -0.00002 -0.00002 -1.98378 D79 -2.75769 0.00000 0.00000 -0.00002 -0.00002 -2.75771 D80 0.37120 -0.00000 0.00000 -0.00002 -0.00002 0.37118 D81 0.01200 -0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12439 -0.00000 0.00000 0.00001 0.00001 -3.12438 D84 0.00884 0.00000 0.00000 0.00001 0.00001 0.00885 D85 -3.00632 0.00000 0.00000 0.00009 0.00009 -3.00623 D86 0.13595 0.00000 0.00000 0.00009 0.00009 0.13604 D87 0.14398 0.00000 0.00000 0.00009 0.00009 0.14407 D88 -2.99693 0.00000 0.00000 0.00009 0.00009 -2.99684 D89 -3.13339 -0.00000 0.00000 0.00000 0.00000 -3.13338 D90 0.01859 -0.00000 0.00000 0.00001 0.00001 0.01860 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00001 0.00001 -3.12367 D93 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D96 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 0.00000 -0.00001 -0.00001 3.12748 D100 -0.00910 -0.00000 0.00000 -0.00001 -0.00001 -0.00910 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.597357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578309 5.333684 7.261293 2 9 0 -1.127514 7.968455 3.817401 3 9 0 3.875581 9.622279 3.827618 4 8 0 3.099151 5.642121 4.899183 5 1 0 3.278950 5.389135 3.971800 6 7 0 5.299221 7.394280 0.962005 7 7 0 4.424361 5.993433 2.492941 8 7 0 4.969128 7.070864 3.098484 9 7 0 2.035436 7.549767 8.474669 10 7 0 -0.329103 9.373853 15.482048 11 6 0 4.644343 6.235767 1.212879 12 6 0 5.481520 7.894422 2.169882 13 6 0 4.924533 7.192399 4.546629 14 6 0 3.516941 6.947938 5.055013 15 6 0 2.405366 8.022703 4.909233 16 6 0 1.045694 7.535072 4.562273 17 6 0 0.101547 8.395024 4.137208 18 6 0 0.338433 9.827054 4.264433 19 6 0 1.627525 10.192310 4.201381 20 6 0 2.655289 9.363440 4.345393 21 6 0 3.040038 7.600903 6.286247 22 6 0 2.257430 6.937837 7.349619 23 6 0 0.953166 5.546248 8.843932 24 6 0 1.296774 6.773817 9.340234 25 6 0 0.946970 7.315624 10.666764 26 6 0 0.339310 6.516332 11.643390 27 6 0 0.007434 7.041406 12.882022 28 6 0 0.286486 8.384015 13.162366 29 6 0 0.898649 9.190808 12.197725 30 6 0 1.225229 8.656073 10.960506 31 6 0 -0.054510 8.932870 14.447544 32 1 0 4.320333 5.552487 0.441555 33 1 0 5.958841 8.830785 2.419604 34 1 0 0.815537 6.482155 4.667143 35 1 0 -0.478140 10.461990 4.602263 36 1 0 3.661858 8.394639 6.688463 37 1 0 0.371199 4.766011 9.311838 38 1 0 0.130349 5.471083 11.442031 39 1 0 -0.461864 6.420074 13.636412 40 1 0 1.113076 10.229609 12.422680 41 1 0 1.699504 9.270404 10.204421 42 1 0 5.293349 8.179788 4.814265 43 1 0 5.569271 6.427044 4.988206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111154 0.000000 3 F 5.954800 5.269365 0.000000 4 O 2.826244 4.944369 4.194372 0.000000 5 H 3.703515 5.108195 4.277413 0.977941 0.000000 6 N 7.600807 7.055911 3.899034 4.838568 4.142579 7 N 5.592179 6.039721 3.905259 2.769405 1.965748 8 N 5.643087 6.204156 2.870052 2.963214 2.539211 9 N 2.567542 5.645325 5.410778 4.189833 5.146891 10 N 9.356388 11.776103 12.392209 11.733532 12.703615 11 C 6.840879 6.565065 4.346990 4.040900 3.192605 12 C 6.907597 6.811690 2.883160 4.265867 3.791396 13 C 4.692701 6.145023 2.742552 2.420676 2.508013 14 C 3.351386 4.913665 2.964325 1.379851 1.913075 15 C 3.667020 3.698146 2.426946 2.479640 2.928756 16 C 3.523421 2.337839 3.592271 2.813087 3.152957 17 C 4.616550 1.339712 3.980620 4.140617 4.377056 18 C 5.541556 2.408989 3.569896 5.053527 5.331735 19 C 5.742102 3.561350 2.349126 4.832891 5.084329 20 C 5.089332 4.066246 1.350630 3.788392 4.040250 21 C 2.868388 4.857858 3.290737 2.400889 3.210243 22 C 1.744223 4.999659 4.714778 2.896896 3.853782 23 C 1.714857 5.955026 7.093515 4.491713 5.401077 24 C 2.544650 6.148660 6.719593 4.924656 5.887823 25 C 3.990478 7.186338 7.789182 6.379459 7.346567 26 C 4.704949 8.093599 9.123509 7.339298 8.292488 27 C 6.080835 9.182313 10.178689 8.674239 9.634567 28 C 6.767273 9.460468 10.077322 9.149276 10.118826 29 C 6.301405 8.708003 8.894211 8.408573 9.369333 30 C 4.984688 7.551964 7.670464 7.023897 7.983274 31 C 8.201369 10.727599 11.344767 10.580445 11.550378 32 H 7.353598 6.849254 5.312855 4.622745 3.684262 33 H 7.406803 7.274192 2.636084 4.949113 4.629911 34 H 2.937758 2.589710 4.464197 2.444257 2.783271 35 H 6.131798 2.693587 4.501120 6.009685 6.344057 36 H 3.746834 5.600243 3.120451 3.330843 4.069389 37 H 2.446242 6.533807 8.120388 5.261255 6.112226 38 H 4.426515 8.121211 9.446612 7.186925 8.107081 39 H 6.781201 9.962608 11.192855 9.467059 10.414473 40 H 7.129267 9.175178 9.048502 9.032859 9.976902 41 H 4.916752 7.105007 6.747055 6.577917 7.510290 42 H 5.281077 6.501222 2.250404 3.355811 3.543345 43 H 4.721243 6.970916 3.798036 2.593361 2.712177 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192471 6.626477 6.143228 0.000000 10 N 15.698037 14.238664 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193372 14.600199 13 C 3.609802 2.430087 1.453920 4.889180 12.326509 14 C 4.486475 2.880747 2.439664 3.775063 11.375420 15 C 4.934564 3.746031 3.279891 3.615639 11.003969 16 C 5.574428 4.251374 4.213253 4.035671 11.158524 17 C 6.172456 5.211331 5.150310 4.823686 11.395129 18 C 6.436912 5.876193 5.513561 5.078576 11.246594 19 C 5.639492 5.326502 4.703841 5.040874 11.478315 20 C 4.723905 4.232982 3.487770 4.552422 11.529605 21 C 5.787413 4.346203 3.763530 2.408533 9.952749 22 C 7.089601 5.401371 5.044120 1.299799 8.874725 23 C 9.188481 7.251500 7.173742 2.306892 7.769128 24 C 9.305873 7.568106 7.248025 1.377289 6.864804 25 C 10.636288 8.980636 8.574178 2.458631 5.389956 26 C 11.809466 10.034530 9.734379 3.739736 4.831925 27 C 13.046621 11.337570 10.969817 4.878113 3.509088 28 C 13.227089 11.690745 11.177353 5.072406 2.596085 29 C 12.199752 10.809102 10.191131 4.224506 3.511076 30 C 10.870122 9.435240 8.851048 2.838967 4.834822 31 C 14.590732 13.100119 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199892 33 H 2.150171 3.226541 2.130195 7.327886 14.507261 34 H 5.887567 4.241417 4.478793 4.138261 11.253190 35 H 7.486002 6.960730 6.590433 5.458446 10.935080 36 H 6.039370 4.893833 4.043425 2.559217 9.706378 37 H 10.045541 8.026957 8.065919 3.349602 7.732666 38 H 11.842587 9.939698 9.776904 4.093351 5.635995 39 H 13.956352 12.175145 11.872958 5.844340 3.485514 40 H 12.526371 11.292011 10.572958 4.859948 3.488830 41 H 10.094555 8.810806 8.125439 2.462820 5.655024 42 H 3.931534 3.305122 2.068511 4.940594 12.117729 43 H 4.149550 2.779422 2.084641 5.089589 12.393353 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479589 2.540078 0.000000 14 C 4.066966 3.616542 1.516420 0.000000 15 C 4.676451 4.121070 2.677142 1.553053 0.000000 16 C 5.084969 5.052644 3.893977 2.587389 1.485555 17 C 5.818168 5.750224 4.987496 3.821170 2.458094 18 C 6.383587 5.879927 5.296541 4.360876 2.818450 19 C 5.804013 4.925500 4.470897 3.850264 2.411075 20 C 4.852970 3.857258 3.146964 2.660950 1.475789 21 C 5.493310 4.794939 2.597011 1.473003 1.573814 22 C 6.621920 6.175717 3.877498 2.617573 2.674753 23 C 8.504892 8.400170 6.078518 4.784724 4.870685 24 C 8.806226 8.377458 6.026151 4.829346 4.735236 25 C 10.208458 9.648531 7.300154 6.183179 5.981308 26 C 11.287497 10.866867 8.476164 7.327369 7.203236 27 C 12.582483 12.059983 9.678814 8.578313 8.383220 28 C 12.899462 12.168104 9.857096 8.844621 8.528446 29 C 11.976199 11.101394 8.873593 7.931221 7.533709 30 C 10.609639 9.796488 7.547516 6.560832 6.197724 31 C 14.300697 13.508034 11.218210 10.242796 9.892359 32 H 1.080182 3.133708 4.461613 4.886380 5.452450 33 H 3.149318 1.080264 2.877210 4.056275 4.413438 34 H 5.162596 5.477427 4.171668 2.768571 2.226983 35 H 7.455784 6.930110 6.315235 5.339871 3.789321 36 H 5.967246 4.896831 2.761735 2.186802 2.209698 37 H 9.274323 9.322546 7.023348 5.725125 5.841815 38 H 11.206981 10.976354 8.572846 7.378625 7.373189 39 H 13.433223 12.999185 10.594051 9.473645 9.324863 40 H 12.412907 11.386670 9.261967 8.416083 7.936771 41 H 9.936243 8.986144 6.835899 5.934082 5.485800 42 H 4.143719 2.666384 1.087470 2.175095 2.893811 43 H 3.891680 3.178655 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417045 1.457056 0.000000 19 C 2.744027 2.358594 1.341323 0.000000 20 C 2.445560 2.739119 2.364173 1.328181 0.000000 21 C 2.637011 3.726087 4.042542 3.613481 2.649808 22 C 3.097465 4.134103 4.642036 4.571627 3.881651 23 C 4.721926 5.567228 6.298810 6.602570 6.140442 24 C 4.844735 5.579279 6.000369 6.180882 5.787931 25 C 6.109232 6.671952 6.904161 7.109125 6.860877 26 C 7.188812 7.741368 8.087638 8.399751 8.168877 27 C 8.398804 8.849458 9.062683 9.375842 9.234555 28 C 8.675177 9.027059 9.014337 9.239457 9.182021 29 C 7.814295 8.138831 7.978457 8.091711 8.048273 30 C 6.498173 6.920130 6.855289 6.943171 6.804789 31 C 10.044046 10.325534 10.229845 10.459411 10.468135 32 H 5.624430 6.287767 6.981536 6.550989 5.704006 33 H 5.514428 6.119472 5.998744 4.877374 3.860808 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160384 3.330341 36 H 3.479059 4.380036 4.355788 3.681807 2.727954 37 H 5.539044 6.326076 7.147834 7.559090 7.142758 38 H 7.240785 7.868335 8.398553 8.772601 8.478681 39 H 9.265848 9.718679 10.004098 10.373770 10.232452 40 H 8.309697 8.546224 8.204823 8.237463 8.268690 41 H 5.939080 6.334889 6.119300 6.073844 5.937204 42 H 4.303688 5.240185 5.250428 4.226599 2.929204 43 H 4.676739 5.873087 6.280572 5.507602 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096656 4.721581 3.025698 2.507501 1.400684 27 C 7.281070 5.973332 4.408636 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268736 2.793872 29 C 6.485285 5.516004 4.953152 3.763722 2.421258 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624582 5.707197 4.232345 32 H 6.324206 7.341396 9.051950 9.477344 10.910689 33 H 4.998294 6.448933 8.781626 8.594249 9.768839 34 H 2.970101 3.079347 4.282573 4.706850 6.058663 35 H 4.837271 5.239367 6.648677 6.261094 6.979164 36 H 1.085567 2.128807 4.482900 3.905455 4.935765 37 H 4.930874 3.482097 1.079996 2.211059 2.944124 38 H 6.291624 4.839802 2.726315 2.734083 2.161074 39 H 8.226944 6.869236 5.072844 4.655651 3.406703 40 H 6.948316 6.154776 5.896345 4.634406 3.406191 41 H 4.465014 3.728545 4.034512 2.672444 2.145048 42 H 2.753043 4.145752 6.481584 6.199497 7.340949 43 H 3.075691 4.099447 6.078721 6.108570 7.375721 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414473 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927223 13.250781 13.642158 12.773129 11.395623 33 H 11.045997 12.168949 12.156568 11.015753 9.766505 34 H 6.992566 8.273453 8.721570 8.003336 6.670846 35 H 8.112577 8.971654 8.841832 7.823202 6.825690 36 H 6.254492 7.317529 7.301005 6.214594 4.925024 37 H 2.915609 4.249231 5.284288 5.308991 4.310459 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405596 2.153278 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599217 9.712132 9.736589 8.651649 7.385981 43 H 8.464746 9.675939 9.927458 9.023872 7.714119 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447757 4.164686 0.000000 34 H 10.120239 5.568076 6.084494 0.000000 35 H 9.972323 8.027456 6.989961 4.185319 0.000000 36 H 8.620002 6.894582 4.867187 3.980562 5.075998 37 H 6.627174 9.741464 9.759458 4.971496 7.439466 38 H 4.588164 11.771706 11.254470 6.884102 8.488924 39 H 2.671707 14.061520 13.147386 9.059988 9.897130 40 H 2.672988 13.255539 11.202664 8.618602 7.984040 41 H 4.603758 10.770570 8.884739 6.262362 6.127494 42 H 11.043858 5.193270 2.569257 4.791075 6.209950 43 H 11.286503 4.795491 3.539414 4.764883 7.280173 36 37 38 39 40 36 H 0.000000 37 H 5.556751 0.000000 38 H 6.604177 2.256737 0.000000 39 H 8.317331 4.704451 2.463048 0.000000 40 H 6.537940 6.330769 4.956914 4.297225 0.000000 41 H 4.120650 4.780236 4.292873 4.957263 2.486895 42 H 2.494101 7.490633 8.827283 10.679389 8.919889 43 H 3.224985 6.962239 8.493973 10.543533 9.465124 41 42 43 41 H 0.000000 42 H 6.569547 0.000000 43 H 7.090041 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253065 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4349176676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000084 0.000059 -0.000040 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2496. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1695 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2496. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2240 2149. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001725 -0.000000697 0.000000246 2 9 -0.000000527 -0.000002664 0.000000480 3 9 -0.000001936 0.000001434 -0.000000436 4 8 0.000001532 0.000000700 -0.000000609 5 1 0.000001345 0.000000794 0.000000385 6 7 -0.000000528 0.000002557 -0.000000449 7 7 0.000000700 0.000001423 -0.000000254 8 7 0.000000305 0.000002379 -0.000000146 9 7 0.000000105 0.000000065 0.000000079 10 7 -0.000000449 -0.000001586 0.000000387 11 6 0.000000454 0.000001832 -0.000000065 12 6 -0.000000982 0.000002185 -0.000000743 13 6 0.000000005 0.000002119 -0.000000401 14 6 -0.000000086 0.000000631 0.000000039 15 6 -0.000000438 0.000000522 -0.000000099 16 6 -0.000000139 -0.000000910 0.000000189 17 6 -0.000001126 -0.000002263 0.000000094 18 6 -0.000002117 -0.000001200 0.000000129 19 6 -0.000002218 -0.000000396 -0.000000011 20 6 -0.000002218 -0.000000125 0.000000032 21 6 0.000000051 0.000000803 -0.000000330 22 6 0.000000593 0.000000033 0.000000199 23 6 0.000002000 -0.000000930 0.000000018 24 6 0.000001007 -0.000000472 0.000000255 25 6 0.000000726 -0.000000807 0.000000003 26 6 0.000001456 -0.000001305 0.000000175 27 6 0.000001118 -0.000001544 0.000000378 28 6 0.000000081 -0.000001157 0.000000394 29 6 -0.000000630 -0.000000730 0.000000045 30 6 -0.000000335 -0.000000658 0.000000071 31 6 -0.000000098 -0.000001545 0.000000017 32 1 0.000000818 0.000001415 -0.000000117 33 1 -0.000001511 0.000002786 -0.000000439 34 1 0.000000586 -0.000001155 0.000000205 35 1 -0.000002639 -0.000002342 0.000000125 36 1 -0.000000730 0.000001115 -0.000000123 37 1 0.000002618 -0.000001284 0.000000327 38 1 0.000002230 -0.000001369 0.000000356 39 1 0.000001787 -0.000001783 0.000000365 40 1 -0.000001479 -0.000000647 0.000000031 41 1 -0.000000964 -0.000000262 -0.000000033 42 1 -0.000000802 0.000002366 -0.000000335 43 1 0.000000709 0.000002673 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002786 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000085 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 22 55 DE= -3.64D-11 DEPred=-2.60D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00077 0.00211 0.00380 0.01043 0.01123 Eigenvalues --- 0.01305 0.01596 0.01633 0.01719 0.01805 Eigenvalues --- 0.01868 0.01904 0.01994 0.02034 0.02092 Eigenvalues --- 0.02131 0.02146 0.02160 0.02189 0.02204 Eigenvalues --- 0.02216 0.02240 0.02282 0.02407 0.02445 Eigenvalues --- 0.02515 0.02536 0.02593 0.02631 0.03031 Eigenvalues --- 0.03350 0.03453 0.04810 0.05388 0.05825 Eigenvalues --- 0.05916 0.06425 0.06532 0.07294 0.07554 Eigenvalues --- 0.08247 0.09118 0.09227 0.10771 0.12323 Eigenvalues --- 0.13228 0.14161 0.15744 0.15851 0.15973 Eigenvalues --- 0.16002 0.16008 0.16013 0.16079 0.16157 Eigenvalues --- 0.16239 0.17245 0.18175 0.20786 0.21470 Eigenvalues --- 0.22007 0.22192 0.22845 0.22980 0.23745 Eigenvalues --- 0.23805 0.24141 0.24458 0.24603 0.24941 Eigenvalues --- 0.25172 0.25326 0.25984 0.27540 0.28107 Eigenvalues --- 0.29347 0.29886 0.30657 0.31534 0.33040 Eigenvalues --- 0.33355 0.33544 0.34321 0.34779 0.35038 Eigenvalues --- 0.35113 0.35230 0.35283 0.35389 0.35436 Eigenvalues --- 0.35494 0.35568 0.35675 0.35910 0.35980 Eigenvalues --- 0.36205 0.36879 0.37576 0.40219 0.42080 Eigenvalues --- 0.42515 0.43145 0.45791 0.45942 0.46360 Eigenvalues --- 0.46962 0.47927 0.48452 0.49087 0.49329 Eigenvalues --- 0.50763 0.51576 0.51873 0.53320 0.53978 Eigenvalues --- 0.55534 0.55915 0.56998 0.59456 0.60866 Eigenvalues --- 0.64705 0.67388 1.29782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.69546535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69700 0.30300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 -0.00000 -0.00000 2.06702 R21 2.93484 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 -0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 -0.00000 -0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 0.00000 -0.00000 0.00000 0.00000 2.64304 R44 2.71832 -0.00000 -0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 -0.00000 -0.00000 0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 -0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 -0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 -0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A6 2.09539 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 -0.00000 0.00000 0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 0.00000 1.95016 A9 2.00082 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 -0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 -0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 -0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 -0.00000 0.00000 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0.00000 0.00000 2.11805 A59 2.08656 0.00000 -0.00000 0.00000 0.00000 2.08656 A60 2.07858 -0.00000 -0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 -0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 -0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 -0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 -0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 -0.00000 -0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 -0.00000 -0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 -0.00000 0.00000 0.00000 2.10356 A73 2.10538 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 -0.00000 -0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 0.00000 -0.00000 0.00000 0.00000 2.10248 A76 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 -0.00000 -0.00000 -0.00000 -0.00000 3.14172 D1 0.01120 -0.00000 -0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D3 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12431 0.00000 0.00000 0.00000 0.00000 3.12432 D5 -0.87222 0.00000 -0.00000 0.00001 0.00001 -0.87221 D6 1.68097 -0.00000 -0.00000 0.00001 0.00001 1.68098 D7 2.90135 0.00000 -0.00000 0.00001 0.00001 2.90136 D8 -0.00777 0.00000 0.00000 0.00000 0.00000 -0.00777 D9 3.13390 0.00000 -0.00000 0.00000 0.00000 3.13390 D10 0.00722 -0.00000 -0.00000 -0.00000 -0.00000 0.00722 D11 -3.12390 -0.00000 -0.00000 -0.00000 -0.00000 -3.12391 D12 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D13 3.13386 -0.00000 0.00000 -0.00000 -0.00000 3.13386 D14 0.00502 0.00000 0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 0.00000 0.00000 -0.00000 0.00000 -3.13665 D16 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D18 -3.13769 0.00000 -0.00000 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-0.00000 3.08565 D55 -2.44255 0.00000 0.00000 -0.00000 -0.00000 -2.44256 D56 0.53889 0.00000 0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 0.00000 0.00000 -0.00001 -0.00001 1.27785 D58 -2.02388 0.00000 0.00000 -0.00001 -0.00000 -2.02389 D59 -0.19088 -0.00000 -0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 -0.00000 -0.00000 0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D63 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 -0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 -0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 -0.00000 -0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 -0.00000 -0.00000 -0.00000 0.53948 D69 0.51687 -0.00000 -0.00000 -0.00000 -0.00000 0.51686 D70 -2.40517 -0.00000 -0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 -0.00000 -0.00000 0.00000 0.00000 2.71971 D74 -0.25449 -0.00000 -0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14573 -0.00000 0.00001 -0.00000 0.00000 -0.14572 D76 2.98316 -0.00000 0.00001 -0.00000 0.00000 2.98316 D77 1.17052 0.00000 0.00001 0.00000 0.00001 1.17052 D78 -1.98378 0.00000 0.00001 -0.00000 0.00000 -1.98377 D79 -2.75771 0.00000 0.00000 0.00000 0.00001 -2.75770 D80 0.37118 0.00000 0.00000 -0.00000 0.00000 0.37118 D81 0.01200 0.00000 -0.00000 0.00000 -0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 -0.00000 -0.00000 -0.00000 -0.00000 -3.12438 D84 0.00885 -0.00000 -0.00000 0.00000 -0.00000 0.00885 D85 -3.00623 -0.00000 -0.00003 0.00000 -0.00003 -3.00626 D86 0.13604 -0.00000 -0.00003 -0.00000 -0.00003 0.13601 D87 0.14407 -0.00000 -0.00003 -0.00000 -0.00003 0.14405 D88 -2.99684 -0.00000 -0.00003 -0.00000 -0.00003 -2.99687 D89 -3.13338 -0.00000 -0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 -0.00000 -0.00000 -0.00000 0.01860 D91 0.00753 -0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 -0.00000 -0.00000 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 -0.00000 0.00000 -0.00605 D96 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 -0.00000 0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00000 0.00000 3.12748 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 -0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 0.00000 -0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.003254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578319 5.333678 7.261298 2 9 0 -1.127514 7.968445 3.817396 3 9 0 3.875577 9.622283 3.827621 4 8 0 3.099153 5.642122 4.899182 5 1 0 3.278957 5.389134 3.971800 6 7 0 5.299213 7.394287 0.962005 7 7 0 4.424369 5.993432 2.492943 8 7 0 4.969129 7.070867 3.098485 9 7 0 2.035435 7.549767 8.474668 10 7 0 -0.329102 9.373855 15.482049 11 6 0 4.644345 6.235768 1.212881 12 6 0 5.481511 7.894430 2.169881 13 6 0 4.924532 7.192403 4.546629 14 6 0 3.516941 6.947939 5.055013 15 6 0 2.405364 8.022704 4.909234 16 6 0 1.045693 7.535069 4.562274 17 6 0 0.101545 8.395016 4.137203 18 6 0 0.338427 9.827048 4.264423 19 6 0 1.627519 10.192308 4.201376 20 6 0 2.655283 9.363440 4.345393 21 6 0 3.040037 7.600903 6.286247 22 6 0 2.257432 6.937835 7.349620 23 6 0 0.953176 5.546243 8.843937 24 6 0 1.296776 6.773816 9.340236 25 6 0 0.946971 7.315624 10.666765 26 6 0 0.339287 6.516339 11.643383 27 6 0 0.007411 7.041414 12.882014 28 6 0 0.286488 8.384017 13.162367 29 6 0 0.898673 9.190802 12.197734 30 6 0 1.225253 8.656066 10.960515 31 6 0 -0.054508 8.932872 14.447545 32 1 0 4.320338 5.552486 0.441559 33 1 0 5.958826 8.830796 2.419602 34 1 0 0.815538 6.482152 4.667148 35 1 0 -0.478150 10.461982 4.602245 36 1 0 3.661857 8.394640 6.688463 37 1 0 0.371216 4.766003 9.311845 38 1 0 0.130304 5.471097 11.442017 39 1 0 -0.461905 6.420088 13.636397 40 1 0 1.113119 10.229598 12.422695 41 1 0 1.699546 9.270391 10.204436 42 1 0 5.293346 8.179792 4.814267 43 1 0 5.569272 6.427049 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111163 0.000000 3 F 5.954801 5.269365 0.000000 4 O 2.826246 4.944366 4.194372 0.000000 5 H 3.703517 5.108197 4.277416 0.977941 0.000000 6 N 7.600806 7.055901 3.899033 4.838565 4.142576 7 N 5.592181 6.039724 3.905265 2.769405 1.965747 8 N 5.643087 6.204155 2.870055 2.963214 2.539210 9 N 2.567542 5.645327 5.410775 4.189834 5.146892 10 N 9.356389 11.776110 12.392204 11.733534 12.703618 11 C 6.840879 6.565061 4.346994 4.040897 3.192602 12 C 6.907596 6.811681 2.883159 4.265865 3.791393 13 C 4.692699 6.145022 2.742553 2.420676 2.508012 14 C 3.351386 4.913664 2.964325 1.379851 1.913075 15 C 3.667024 3.698146 2.426946 2.479640 2.928760 16 C 3.523427 2.337839 3.592272 2.813086 3.152961 17 C 4.616559 1.339712 3.980620 4.140615 4.377057 18 C 5.541567 2.408988 3.569895 5.053527 5.331737 19 C 5.742110 3.561351 2.349125 4.832892 5.084332 20 C 5.089335 4.066246 1.350631 3.788392 4.040253 21 C 2.868389 4.857859 3.290735 2.400889 3.210244 22 C 1.744223 4.999662 4.714777 2.896897 3.853784 23 C 1.714856 5.955035 7.093514 4.491714 5.401079 24 C 2.544650 6.148665 6.719590 4.924657 5.887825 25 C 3.990478 7.186343 7.789178 6.379460 7.346569 26 C 4.704950 8.093589 9.123506 7.339302 8.292492 27 C 6.080836 9.182306 10.178684 8.674243 9.634571 28 C 6.767274 9.460475 10.077318 9.149278 10.118829 29 C 6.301406 8.708023 8.894207 8.408573 9.369334 30 C 4.984689 7.551986 7.670460 7.023896 7.983275 31 C 8.201370 10.727606 11.344762 10.580447 11.550381 32 H 7.353597 6.849250 5.312860 4.622741 3.684259 33 H 7.406801 7.274180 2.636077 4.949110 4.629908 34 H 2.937761 2.589710 4.464199 2.444257 2.783277 35 H 6.131813 2.693583 4.501120 6.009686 6.344060 36 H 3.746833 5.600245 3.120448 3.330844 4.069389 37 H 2.446241 6.533820 8.120388 5.261256 6.112228 38 H 4.426516 8.121188 9.446609 7.186933 8.107088 39 H 6.781201 9.962592 11.192850 9.467064 10.414478 40 H 7.129268 9.175207 9.048497 9.032858 9.976902 41 H 4.916753 7.105042 6.747052 6.577915 7.510289 42 H 5.281075 6.501221 2.250404 3.355811 3.543343 43 H 4.721240 6.970914 3.798036 2.593361 2.712174 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192468 6.626479 6.143229 0.000000 10 N 15.698035 14.238666 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433467 12 C 1.319978 2.199025 1.342794 7.193370 14.600196 13 C 3.609803 2.430086 1.453920 4.889180 12.326508 14 C 4.486473 2.880748 2.439665 3.775063 11.375420 15 C 4.934561 3.746036 3.279893 3.615638 11.003968 16 C 5.574423 4.251379 4.213254 4.035670 11.158525 17 C 6.172446 5.211334 5.150308 4.823689 11.395135 18 C 6.436900 5.876195 5.513560 5.078583 11.246604 19 C 5.639484 5.326507 4.703841 5.040878 11.478319 20 C 4.723901 4.232988 3.487772 4.552421 11.529604 21 C 5.787410 4.346204 3.763530 2.408533 9.952750 22 C 7.089599 5.401372 5.044120 1.299799 8.874725 23 C 9.188479 7.251502 7.173742 2.306892 7.769130 24 C 9.305871 7.568107 7.248025 1.377289 6.864805 25 C 10.636286 8.980638 8.574178 2.458631 5.389956 26 C 11.809466 10.034534 9.734383 3.739738 4.831925 27 C 13.046621 11.337574 10.969820 4.878115 3.509088 28 C 13.227086 11.690746 11.177353 5.072406 2.596085 29 C 12.199747 10.809101 10.191127 4.224505 3.511077 30 C 10.870117 9.435239 8.851044 2.838966 4.834822 31 C 14.590729 13.100120 12.550106 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587244 16.199892 33 H 2.150171 3.226541 2.130195 7.327883 14.507256 34 H 5.887565 4.241424 4.478796 4.138256 11.253187 35 H 7.485989 6.960732 6.590433 5.458458 10.935098 36 H 6.039368 4.893834 4.043424 2.559216 9.706377 37 H 10.045539 8.026958 8.065919 3.349602 7.732668 38 H 11.842590 9.939706 9.776913 4.093355 5.635994 39 H 13.956352 12.175150 11.872963 5.844342 3.485513 40 H 12.526364 11.292008 10.572951 4.859946 3.488831 41 H 10.094549 8.810803 8.125431 2.462816 5.655025 42 H 3.931536 3.305122 2.068512 4.940593 12.117725 43 H 4.149553 2.779418 2.084640 5.089589 12.393353 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616541 1.516420 0.000000 15 C 4.676452 4.121067 2.677142 1.553054 0.000000 16 C 5.084969 5.052639 3.893977 2.587388 1.485554 17 C 5.818165 5.750215 4.987495 3.821169 2.458094 18 C 6.383582 5.879917 5.296542 4.360877 2.818451 19 C 5.804012 4.925492 4.470898 3.850266 2.411077 20 C 4.852971 3.857254 3.146965 2.660951 1.475788 21 C 5.493309 4.794937 2.597010 1.473003 1.573814 22 C 6.621919 6.175715 3.877497 2.617573 2.674754 23 C 8.504892 8.400168 6.078516 4.784724 4.870687 24 C 8.806225 8.377456 6.026150 4.829346 4.735236 25 C 10.208457 9.648529 7.300154 6.183179 5.981307 26 C 11.287498 10.866868 8.476169 7.327372 7.203233 27 C 12.582483 12.059983 9.678818 8.578315 8.383217 28 C 12.899461 12.168102 9.857095 8.844622 8.528445 29 C 11.976196 11.101388 8.873587 7.931218 7.533711 30 C 10.609637 9.796482 7.547510 6.560830 6.197726 31 C 14.300696 13.508031 11.218209 10.242796 9.892358 32 H 1.080182 3.133708 4.461612 4.886379 5.452452 33 H 3.149318 1.080264 2.877211 4.056272 4.413432 34 H 5.162599 5.477425 4.171669 2.768570 2.226983 35 H 7.455778 6.930100 6.315237 5.339874 3.789324 36 H 5.967245 4.896829 2.761734 2.186802 2.209698 37 H 9.274322 9.322543 7.023346 5.725124 5.841818 38 H 11.206985 10.976359 8.572857 7.378631 7.373184 39 H 13.433225 12.999187 10.594058 9.473648 9.324859 40 H 12.412903 11.386661 9.261956 8.416079 7.936774 41 H 9.936239 8.986134 6.835887 5.934077 5.485806 42 H 4.143720 2.666386 1.087470 2.175094 2.893810 43 H 3.891679 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364172 1.328181 0.000000 21 C 2.637010 3.726089 4.042547 3.613485 2.649808 22 C 3.097466 4.134108 4.642044 4.571633 3.881652 23 C 4.721930 5.567237 6.298821 6.602578 6.140444 24 C 4.844736 5.579285 6.000378 6.180887 5.787932 25 C 6.109232 6.671957 6.904170 7.109130 6.860877 26 C 7.188805 7.741362 8.087635 8.399748 8.168872 27 C 8.398797 8.849453 9.062682 9.375840 9.234551 28 C 8.675177 9.027065 9.014347 9.239461 9.182020 29 C 7.814302 8.138848 7.978478 8.091723 8.048276 30 C 6.498181 6.920148 6.855312 6.943185 6.804793 31 C 10.044047 10.325540 10.229854 10.459416 10.468134 32 H 5.624432 6.287764 6.981532 6.550989 5.704007 33 H 5.514420 6.119461 5.998731 4.877362 3.860800 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330341 36 H 3.479059 4.380039 4.355794 3.681813 2.727955 37 H 5.539049 6.326087 7.147848 7.559100 7.142761 38 H 7.240772 7.868319 8.398541 8.772593 8.478675 39 H 9.265838 9.718668 10.004090 10.373764 10.232446 40 H 8.309708 8.546248 8.204852 8.237481 8.268695 41 H 5.939096 6.334919 6.119336 6.073867 5.937212 42 H 4.303687 5.240184 5.250429 4.226600 2.929205 43 H 4.676739 5.873086 6.280572 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096658 4.721582 3.025697 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210208 4.268737 2.793873 29 C 6.485283 5.516004 4.953154 3.763722 2.421258 30 C 5.124021 4.129924 3.771595 2.484610 1.400184 31 C 8.829334 7.726951 6.624584 5.707197 4.232345 32 H 6.324205 7.341395 9.051949 9.477343 10.910688 33 H 4.998291 6.448930 8.781623 8.594245 9.768836 34 H 2.970099 3.079345 4.282573 4.706847 6.058660 35 H 4.837280 5.239379 6.648694 6.261110 6.979179 36 H 1.085567 2.128806 4.482899 3.905455 4.935764 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291628 4.839804 2.726314 2.734084 2.161074 39 H 8.226946 6.869238 5.072843 4.655651 3.406704 40 H 6.948313 6.154774 5.896347 4.634406 3.406192 41 H 4.465010 3.728542 4.034514 2.672443 2.145048 42 H 2.753042 4.145750 6.481581 6.199494 7.340947 43 H 3.075690 4.099446 6.078718 6.108569 7.375721 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927223 13.250780 13.642158 12.773128 11.395622 33 H 11.045998 12.168948 12.156564 11.015745 9.766496 34 H 6.992556 8.273444 8.721567 8.003339 6.670850 35 H 8.112578 8.971657 8.841849 7.823234 6.825724 36 H 6.254495 7.317532 7.301004 6.214590 4.925019 37 H 2.915607 4.249231 5.284290 5.308994 4.310463 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599221 9.712134 9.736586 8.651640 7.385972 43 H 8.464755 9.675946 9.927458 9.023863 7.714109 31 32 33 34 35 31 C 0.000000 32 H 15.057687 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120236 5.568080 6.084489 0.000000 35 H 9.972340 8.027450 6.989948 4.185319 0.000000 36 H 8.620001 6.894581 4.867184 3.980560 5.076009 37 H 6.627176 9.741463 9.759454 4.971499 7.439485 38 H 4.588164 11.771707 11.254476 6.884085 8.488912 39 H 2.671707 14.061520 13.147388 9.059975 9.897125 40 H 2.672988 13.255537 11.202652 8.618609 7.984083 41 H 4.603759 10.770569 8.884727 6.262373 6.127544 42 H 11.043854 5.193271 2.569259 4.791075 6.209953 43 H 11.286502 4.795488 3.539419 4.764882 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604184 2.256730 0.000000 39 H 8.317335 4.704449 2.463047 0.000000 40 H 6.537932 6.330773 4.956913 4.297225 0.000000 41 H 4.120640 4.780240 4.292873 4.957263 2.486895 42 H 2.494099 7.490629 8.827293 10.679394 8.919876 43 H 3.224983 6.962234 8.493990 10.543545 9.465109 41 42 43 41 H 0.000000 42 H 6.569531 0.000000 43 H 7.090023 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253062 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4346092334 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2013 786. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 3294 2691. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001805 -0.000000515 0.000000190 2 9 -0.000000522 -0.000002734 0.000000438 3 9 -0.000001792 0.000001280 -0.000000410 4 8 0.000001354 0.000000660 -0.000000029 5 1 0.000001412 0.000000799 -0.000000043 6 7 -0.000000540 0.000002242 -0.000000296 7 7 0.000000642 0.000001549 -0.000000244 8 7 0.000000050 0.000002175 -0.000000217 9 7 0.000000210 0.000000022 0.000000157 10 7 -0.000000397 -0.000001624 0.000000270 11 6 0.000000425 0.000001820 -0.000000314 12 6 -0.000000849 0.000002461 -0.000000569 13 6 0.000000003 0.000002110 -0.000000348 14 6 0.000000267 0.000000866 -0.000000197 15 6 -0.000000447 0.000000057 0.000000177 16 6 -0.000000365 -0.000001007 0.000000060 17 6 -0.000001115 -0.000001737 0.000000122 18 6 -0.000001910 -0.000001363 0.000000187 19 6 -0.000002716 -0.000000856 0.000000039 20 6 -0.000001973 0.000000559 -0.000000190 21 6 -0.000000095 0.000000702 -0.000000245 22 6 0.000000531 0.000000022 -0.000000001 23 6 0.000001896 -0.000000843 0.000000189 24 6 0.000000952 -0.000000648 0.000000156 25 6 0.000000698 -0.000000832 0.000000108 26 6 0.000001457 -0.000001269 0.000000322 27 6 0.000001227 -0.000001376 0.000000340 28 6 0.000000100 -0.000001198 0.000000278 29 6 -0.000000742 -0.000000850 0.000000154 30 6 -0.000000404 -0.000000541 0.000000117 31 6 -0.000000108 -0.000001568 -0.000000028 32 1 0.000000851 0.000001448 -0.000000138 33 1 -0.000001523 0.000002846 -0.000000485 34 1 0.000000616 -0.000001266 0.000000226 35 1 -0.000002549 -0.000002319 0.000000184 36 1 -0.000000621 0.000001235 -0.000000168 37 1 0.000002573 -0.000001317 0.000000320 38 1 0.000002295 -0.000001449 0.000000354 39 1 0.000001833 -0.000001828 0.000000356 40 1 -0.000001505 -0.000000625 -0.000000025 41 1 -0.000000998 -0.000000214 -0.000000052 42 1 -0.000000736 0.000002476 -0.000000385 43 1 0.000000711 0.000002653 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002846 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 0.000000331 RMS 0.000000072 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 56 DE= -3.32D-11 DEPred=-1.00D-11 R= 3.31D+00 Trust test= 3.31D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00244 0.00465 0.01041 0.01149 Eigenvalues --- 0.01315 0.01610 0.01642 0.01726 0.01809 Eigenvalues --- 0.01880 0.01928 0.01998 0.02035 0.02092 Eigenvalues --- 0.02130 0.02145 0.02161 0.02188 0.02204 Eigenvalues --- 0.02216 0.02245 0.02280 0.02401 0.02459 Eigenvalues --- 0.02514 0.02543 0.02622 0.02635 0.03105 Eigenvalues --- 0.03442 0.03464 0.04780 0.05528 0.05834 Eigenvalues --- 0.05955 0.06474 0.06611 0.07334 0.07695 Eigenvalues --- 0.08245 0.09190 0.09579 0.10842 0.12481 Eigenvalues --- 0.13268 0.14219 0.15803 0.15902 0.15979 Eigenvalues --- 0.16003 0.16009 0.16013 0.16157 0.16170 Eigenvalues --- 0.16326 0.17347 0.18252 0.20825 0.21596 Eigenvalues --- 0.22018 0.22220 0.22905 0.23036 0.23802 Eigenvalues --- 0.23870 0.24246 0.24481 0.24687 0.24988 Eigenvalues --- 0.25368 0.25922 0.25989 0.27722 0.28111 Eigenvalues --- 0.29281 0.29877 0.30952 0.31555 0.33128 Eigenvalues --- 0.33361 0.33669 0.34374 0.34814 0.35044 Eigenvalues --- 0.35129 0.35217 0.35283 0.35392 0.35435 Eigenvalues --- 0.35486 0.35586 0.35688 0.35907 0.35950 Eigenvalues --- 0.36318 0.37314 0.37754 0.41304 0.42429 Eigenvalues --- 0.42608 0.43384 0.45789 0.46079 0.46498 Eigenvalues --- 0.47064 0.47979 0.48557 0.49249 0.49773 Eigenvalues --- 0.51510 0.51633 0.53272 0.53511 0.54747 Eigenvalues --- 0.55437 0.56975 0.57604 0.59487 0.63737 Eigenvalues --- 0.66489 0.68352 1.30045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.03920847D-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: 0.22263 0.77737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 -0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 0.00000 2.49678 R11 2.53751 0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 -0.00000 0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 0.00000 2.04140 R18 2.86562 0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 0.00000 2.06702 R21 2.93485 0.00000 -0.00000 0.00000 -0.00000 2.93485 R22 2.78357 0.00000 0.00000 -0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 -0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 -0.00000 0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 -0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 -0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 -0.00000 0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 -0.00000 0.00000 2.05142 R34 2.58506 -0.00000 -0.00000 0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 0.00000 -0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 0.00000 2.04994 R41 2.64498 -0.00000 -0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 0.00000 0.00000 2.64304 R44 2.71832 -0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 0.00000 0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04755 A1 1.55200 -0.00000 0.00000 -0.00000 0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 0.00000 1.91040 A6 2.09538 -0.00000 0.00000 -0.00000 0.00000 2.09538 A7 2.27737 0.00000 -0.00000 0.00000 -0.00000 2.27737 A8 1.95016 -0.00000 -0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 0.00000 -0.00000 0.00000 -0.00000 2.00083 A10 2.15785 0.00000 -0.00000 0.00000 -0.00000 2.15785 A11 2.12451 -0.00000 0.00000 -0.00000 0.00000 2.12451 A12 1.92594 0.00000 -0.00000 0.00000 -0.00000 1.92594 A13 2.21553 0.00000 -0.00000 0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 0.00000 2.14166 A15 1.92721 0.00000 -0.00000 0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 -0.00000 0.00000 -0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 0.00000 1.95916 A19 1.87443 -0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 -0.00000 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0.00000 -0.00000 2.11805 A59 2.08656 -0.00000 -0.00000 0.00000 -0.00000 2.08656 A60 2.07858 -0.00000 0.00000 -0.00000 0.00000 2.07858 A61 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A62 2.09901 0.00000 -0.00000 -0.00000 -0.00000 2.09901 A63 2.07706 0.00000 0.00000 -0.00000 0.00000 2.07706 A64 2.08838 0.00000 -0.00000 0.00000 -0.00000 2.08838 A65 2.10424 -0.00000 -0.00000 0.00000 0.00000 2.10424 A66 2.09055 0.00000 0.00000 -0.00000 0.00000 2.09055 A67 2.09722 0.00000 0.00000 -0.00000 0.00000 2.09722 A68 2.09173 -0.00000 0.00000 -0.00000 0.00000 2.09173 A69 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A70 2.08972 0.00000 -0.00000 0.00000 -0.00000 2.08972 A71 2.08990 0.00000 0.00000 -0.00000 0.00000 2.08990 A72 2.10356 -0.00000 -0.00000 0.00000 0.00000 2.10356 A73 2.10539 0.00000 -0.00000 0.00000 -0.00000 2.10538 A74 2.07532 -0.00000 0.00000 -0.00000 0.00000 2.07532 A75 2.10248 0.00000 -0.00000 0.00000 0.00000 2.10248 A76 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 A77 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3.08565 D55 -2.44256 0.00000 0.00000 -0.00000 -0.00000 -2.44256 D56 0.53889 0.00000 0.00000 -0.00000 0.00000 0.53889 D57 1.27785 0.00000 0.00000 -0.00000 0.00000 1.27785 D58 -2.02389 0.00000 0.00000 -0.00000 0.00000 -2.02389 D59 -0.19088 0.00000 0.00000 -0.00000 0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 -0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 -0.00000 0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 0.00000 -0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 -0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 -0.00000 0.00000 0.51686 D70 -2.40518 0.00000 0.00000 -0.00000 0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 D73 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0.00000 -0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13487 -0.00000 -0.00000 0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 0.00000 -0.00000 0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 -0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.801426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578312 5.333679 7.261296 2 9 0 -1.127512 7.968456 3.817395 3 9 0 3.875584 9.622280 3.827625 4 8 0 3.099149 5.642120 4.899181 5 1 0 3.278950 5.389134 3.971798 6 7 0 5.299217 7.394286 0.962006 7 7 0 4.424362 5.993434 2.492940 8 7 0 4.969128 7.070864 3.098485 9 7 0 2.035435 7.549766 8.474668 10 7 0 -0.329104 9.373855 15.482048 11 6 0 4.644340 6.235771 1.212879 12 6 0 5.481517 7.894424 2.169884 13 6 0 4.924532 7.192396 4.546630 14 6 0 3.516940 6.947936 5.055013 15 6 0 2.405366 8.022704 4.909234 16 6 0 1.045694 7.535073 4.562273 17 6 0 0.101549 8.395024 4.137204 18 6 0 0.338435 9.827055 4.264426 19 6 0 1.627527 10.192312 4.201379 20 6 0 2.655290 9.363440 4.345395 21 6 0 3.040038 7.600901 6.286247 22 6 0 2.257430 6.937834 7.349620 23 6 0 0.953170 5.546245 8.843935 24 6 0 1.296774 6.773815 9.340235 25 6 0 0.946970 7.315624 10.666765 26 6 0 0.339311 6.516332 11.643392 27 6 0 0.007434 7.041407 12.882023 28 6 0 0.286486 8.384016 13.162366 29 6 0 0.898648 9.190809 12.197724 30 6 0 1.225229 8.656073 10.960505 31 6 0 -0.054510 8.932872 14.447544 32 1 0 4.320330 5.552493 0.441554 33 1 0 5.958838 8.830787 2.419607 34 1 0 0.815536 6.482156 4.667145 35 1 0 -0.478141 10.461991 4.602250 36 1 0 3.661859 8.394635 6.688464 37 1 0 0.371206 4.766006 9.311843 38 1 0 0.130349 5.471083 11.442034 39 1 0 -0.461863 6.420075 13.636414 40 1 0 1.113075 10.229610 12.422678 41 1 0 1.699503 9.270403 10.204420 42 1 0 5.293350 8.179783 4.814269 43 1 0 5.569269 6.427039 4.988205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111163 0.000000 3 F 5.954801 5.269365 0.000000 4 O 2.826247 4.944367 4.194372 0.000000 5 H 3.703518 5.108194 4.277416 0.977941 0.000000 6 N 7.600809 7.055903 3.899034 4.838567 4.142579 7 N 5.592181 6.039718 3.905262 2.769405 1.965748 8 N 5.643088 6.204154 2.870054 2.963214 2.539211 9 N 2.567542 5.645328 5.410774 4.189834 5.146892 10 N 9.356389 11.776108 12.392202 11.733535 12.703618 11 C 6.840881 6.565058 4.346992 4.040898 3.192604 12 C 6.907598 6.811684 2.883161 4.265867 3.791395 13 C 4.692700 6.145022 2.742553 2.420676 2.508012 14 C 3.351386 4.913664 2.964325 1.379851 1.913075 15 C 3.667024 3.698146 2.426946 2.479640 2.928758 16 C 3.523428 2.337839 3.592272 2.813086 3.152958 17 C 4.616559 1.339712 3.980620 4.140615 4.377055 18 C 5.541566 2.408988 3.569895 5.053527 5.331735 19 C 5.742110 3.561351 2.349125 4.832892 5.084331 20 C 5.089335 4.066246 1.350630 3.788392 4.040252 21 C 2.868389 4.857859 3.290735 2.400889 3.210244 22 C 1.744223 4.999663 4.714777 2.896898 3.853784 23 C 1.714857 5.955036 7.093514 4.491715 5.401079 24 C 2.544650 6.148666 6.719589 4.924658 5.887825 25 C 3.990478 7.186343 7.789177 6.379461 7.346569 26 C 4.704950 8.093606 9.123505 7.339301 8.292491 27 C 6.080836 9.182320 10.178684 8.674242 9.634570 28 C 6.767274 9.460474 10.077316 9.149279 10.118829 29 C 6.301406 8.708007 8.894204 8.408575 9.369334 30 C 4.984688 7.551968 7.670457 7.023898 7.983276 31 C 8.201369 10.727604 11.344761 10.580447 11.550381 32 H 7.353599 6.849246 5.312857 4.622743 3.684261 33 H 7.406803 7.274186 2.636082 4.949112 4.629910 34 H 2.937763 2.589710 4.464199 2.444257 2.783274 35 H 6.131811 2.693584 4.501119 6.009686 6.344058 36 H 3.746833 5.600244 3.120447 3.330844 4.069389 37 H 2.446242 6.533819 8.120388 5.261258 6.112229 38 H 4.426516 8.121219 9.446610 7.186929 8.107085 39 H 6.781201 9.962615 11.192850 9.467062 10.414476 40 H 7.129267 9.175181 9.048494 9.032861 9.976903 41 H 4.916752 7.105009 6.747048 6.577918 7.510291 42 H 5.281075 6.501222 2.250405 3.355811 3.543344 43 H 4.721240 6.970914 3.798037 2.593360 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626478 6.143228 0.000000 10 N 15.698035 14.238665 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433467 12 C 1.319978 2.199025 1.342794 7.193371 14.600197 13 C 3.609803 2.430087 1.453920 4.889180 12.326509 14 C 4.486474 2.880747 2.439665 3.775063 11.375421 15 C 4.934561 3.746032 3.279892 3.615638 11.003968 16 C 5.574424 4.251374 4.213253 4.035671 11.158524 17 C 6.172448 5.211329 5.150307 4.823689 11.395133 18 C 6.436902 5.876190 5.513558 5.078582 11.246601 19 C 5.639485 5.326502 4.703840 5.040877 11.478317 20 C 4.723902 4.232984 3.487770 4.552420 11.529603 21 C 5.787411 4.346203 3.763530 2.408532 9.952750 22 C 7.089600 5.401372 5.044120 1.299799 8.874725 23 C 9.188481 7.251502 7.173743 2.306892 7.769129 24 C 9.305872 7.568107 7.248025 1.377289 6.864805 25 C 10.636287 8.980637 8.574178 2.458631 5.389956 26 C 11.809466 10.034532 9.734380 3.739737 4.831925 27 C 13.046620 11.337572 10.969818 4.878114 3.509088 28 C 13.227087 11.690746 11.177353 5.072406 2.596085 29 C 12.199749 10.809102 10.191130 4.224506 3.511077 30 C 10.870119 9.435240 8.851047 2.838967 4.834822 31 C 14.590729 13.100120 12.550106 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587244 16.199892 33 H 2.150171 3.226541 2.130195 7.327884 14.507257 34 H 5.887566 4.241420 4.478795 4.138258 11.253188 35 H 7.485990 6.960727 6.590432 5.458456 10.935093 36 H 6.039368 4.893833 4.043424 2.559216 9.706378 37 H 10.045542 8.026959 8.065920 3.349602 7.732667 38 H 11.842588 9.939701 9.776906 4.093352 5.635995 39 H 13.956351 12.175147 11.872958 5.844340 3.485513 40 H 12.526367 11.292011 10.572957 4.859948 3.488831 41 H 10.094551 8.810805 8.125437 2.462820 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117726 43 H 4.149552 2.779419 2.084640 5.089590 12.393355 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066965 3.616542 1.516420 0.000000 15 C 4.676450 4.121069 2.677142 1.553053 0.000000 16 C 5.084966 5.052642 3.893977 2.587388 1.485554 17 C 5.818162 5.750218 4.987495 3.821169 2.458094 18 C 6.383579 5.879920 5.296541 4.360877 2.818450 19 C 5.804009 4.925495 4.470898 3.850266 2.411077 20 C 4.852968 3.857256 3.146965 2.660951 1.475788 21 C 5.493308 4.794938 2.597011 1.473003 1.573814 22 C 6.621920 6.175716 3.877497 2.617573 2.674754 23 C 8.504893 8.400169 6.078517 4.784725 4.870687 24 C 8.806226 8.377457 6.026151 4.829346 4.735237 25 C 10.208457 9.648530 7.300154 6.183179 5.981308 26 C 11.287497 10.866866 8.476164 7.327370 7.203236 27 C 12.582483 12.059982 9.678814 8.578313 8.383220 28 C 12.899461 12.168102 9.857096 8.844622 8.528445 29 C 11.976197 11.101391 8.873592 7.931220 7.533708 30 C 10.609638 9.796486 7.547516 6.560832 6.197722 31 C 14.300697 13.508032 11.218210 10.242796 9.892358 32 H 1.080182 3.133708 4.461613 4.886379 5.452448 33 H 3.149318 1.080264 2.877210 4.056274 4.413435 34 H 5.162597 5.477427 4.171668 2.768570 2.226983 35 H 7.455775 6.930103 6.315237 5.339873 3.789323 36 H 5.967244 4.896829 2.761734 2.186802 2.209698 37 H 9.274325 9.322546 7.023347 5.725125 5.841819 38 H 11.206983 10.976354 8.572847 7.378626 7.373190 39 H 13.433224 12.999184 10.594051 9.473645 9.324864 40 H 12.412904 11.386667 9.261966 8.416083 7.936768 41 H 9.936240 8.986140 6.835899 5.934081 5.485798 42 H 4.143720 2.666386 1.087470 2.175095 2.893811 43 H 3.891679 3.178657 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744029 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364172 1.328181 0.000000 21 C 2.637011 3.726089 4.042546 3.613485 2.649808 22 C 3.097466 4.134107 4.642042 4.571632 3.881652 23 C 4.721931 5.567237 6.298820 6.602577 6.140444 24 C 4.844737 5.579285 6.000377 6.180886 5.787931 25 C 6.109233 6.671957 6.904169 7.109128 6.860876 26 C 7.188814 7.741374 8.087646 8.399755 8.168876 27 C 8.398805 8.849464 9.062691 9.375846 9.234554 28 C 8.675177 9.027064 9.014344 9.239459 9.182019 29 C 7.814294 8.138835 7.978463 8.091712 8.048271 30 C 6.498173 6.920134 6.855296 6.943174 6.804787 31 C 10.044047 10.325539 10.229851 10.459413 10.468133 32 H 5.624428 6.287760 6.981527 6.550984 5.704004 33 H 5.514424 6.119466 5.998737 4.877368 3.860805 34 H 1.082869 2.109426 3.402668 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330341 36 H 3.479059 4.380038 4.355793 3.681811 2.727954 37 H 5.539050 6.326087 7.147846 7.559099 7.142761 38 H 7.240788 7.868342 8.398561 8.772606 8.478681 39 H 9.265850 9.718686 10.004106 10.373774 10.232451 40 H 8.309695 8.546226 8.204828 8.237464 8.268686 41 H 5.939078 6.334892 6.119305 6.073845 5.937200 42 H 4.303688 5.240185 5.250430 4.226602 2.929206 43 H 4.676739 5.873085 6.280572 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096656 4.721581 3.025698 2.507501 1.400684 27 C 7.281070 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485285 5.516004 4.953153 3.763722 2.421258 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324204 7.341396 9.051951 9.477344 10.910688 33 H 4.998292 6.448932 8.781624 8.594246 9.768837 34 H 2.970099 3.079346 4.282575 4.706849 6.058662 35 H 4.837278 5.239377 6.648692 6.261107 6.979177 36 H 1.085567 2.128806 4.482899 3.905454 4.935764 37 H 4.930873 3.482096 1.079996 2.211058 2.944124 38 H 6.291625 4.839802 2.726316 2.734084 2.161074 39 H 8.226944 6.869237 5.072844 4.655651 3.406704 40 H 6.948315 6.154776 5.896345 4.634406 3.406191 41 H 4.465013 3.728544 4.034512 2.672443 2.145048 42 H 2.753042 4.145750 6.481581 6.199494 7.340947 43 H 3.075691 4.099447 6.078718 6.108570 7.375722 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927223 13.250781 13.642158 12.773127 11.395622 33 H 11.045995 12.168946 12.156565 11.015749 9.766501 34 H 6.992566 8.273452 8.721568 8.003333 6.670843 35 H 8.112591 8.971668 8.841845 7.823214 6.825703 36 H 6.254491 7.317528 7.301004 6.214594 4.925023 37 H 2.915609 4.249231 5.284288 5.308991 4.310459 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599214 9.712129 9.736586 8.651646 7.385978 43 H 8.464747 9.675940 9.927460 9.023873 7.714120 31 32 33 34 35 31 C 0.000000 32 H 15.057687 0.000000 33 H 13.447753 4.164686 0.000000 34 H 10.120237 5.568076 6.084493 0.000000 35 H 9.972336 8.027445 6.989954 4.185319 0.000000 36 H 8.620001 6.894580 4.867185 3.980561 5.076006 37 H 6.627174 9.741466 9.759456 4.971500 7.439482 38 H 4.588164 11.771708 11.254469 6.884102 8.488937 39 H 2.671707 14.061521 13.147384 9.059988 9.897144 40 H 2.672988 13.255536 11.202659 8.618598 7.984051 41 H 4.603759 10.770568 8.884735 6.262358 6.127505 42 H 11.043855 5.193271 2.569259 4.791075 6.209954 43 H 11.286504 4.795489 3.539416 4.764882 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604176 2.256736 0.000000 39 H 8.317330 4.704451 2.463048 0.000000 40 H 6.537939 6.330769 4.956913 4.297225 0.000000 41 H 4.120650 4.780236 4.292873 4.957263 2.486895 42 H 2.494099 7.490630 8.827281 10.679386 8.919886 43 H 3.224985 6.962235 8.493974 10.543534 9.465126 41 42 43 41 H 0.000000 42 H 6.569544 0.000000 43 H 7.090042 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253063 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4346483998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000016 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1217 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2481 2429. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001858 -0.000000507 0.000000186 2 9 -0.000000631 -0.000002734 0.000000404 3 9 -0.000001960 0.000001268 -0.000000349 4 8 0.000001360 0.000000681 -0.000000087 5 1 0.000001411 0.000000805 0.000000038 6 7 -0.000000560 0.000002285 -0.000000326 7 7 0.000000732 0.000001541 -0.000000249 8 7 0.000000099 0.000002175 -0.000000225 9 7 0.000000195 0.000000002 0.000000055 10 7 -0.000000395 -0.000001627 0.000000268 11 6 0.000000387 0.000001791 -0.000000279 12 6 -0.000000907 0.000002480 -0.000000538 13 6 0.000000014 0.000002144 -0.000000349 14 6 0.000000170 0.000000793 -0.000000179 15 6 -0.000000537 0.000000299 0.000000085 16 6 -0.000000193 -0.000001012 0.000000150 17 6 -0.000001030 -0.000001971 0.000000202 18 6 -0.000002123 -0.000001331 0.000000116 19 6 -0.000002413 -0.000000689 0.000000020 20 6 -0.000001848 0.000000260 -0.000000147 21 6 -0.000000078 0.000000716 -0.000000302 22 6 0.000000537 0.000000087 0.000000068 23 6 0.000001876 -0.000000921 0.000000186 24 6 0.000000986 -0.000000563 0.000000145 25 6 0.000000690 -0.000000838 0.000000113 26 6 0.000001416 -0.000001273 0.000000303 27 6 0.000001171 -0.000001488 0.000000283 28 6 0.000000108 -0.000001152 0.000000297 29 6 -0.000000657 -0.000000826 0.000000081 30 6 -0.000000347 -0.000000533 0.000000115 31 6 -0.000000132 -0.000001540 0.000000050 32 1 0.000000858 0.000001444 -0.000000131 33 1 -0.000001524 0.000002846 -0.000000489 34 1 0.000000610 -0.000001162 0.000000222 35 1 -0.000002612 -0.000002278 0.000000170 36 1 -0.000000664 0.000001161 -0.000000177 37 1 0.000002587 -0.000001325 0.000000328 38 1 0.000002246 -0.000001424 0.000000345 39 1 0.000001781 -0.000001820 0.000000360 40 1 -0.000001464 -0.000000627 0.000000003 41 1 -0.000000970 -0.000000243 -0.000000011 42 1 -0.000000751 0.000002432 -0.000000397 43 1 0.000000702 0.000002674 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002846 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 0.000000140 RMS 0.000000027 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 57 DE= 2.41D-11 DEPred=-2.80D-11 R=-8.60D-01 Trust test=-8.60D-01 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00022 0.00228 0.00342 0.01041 0.01107 Eigenvalues --- 0.01309 0.01604 0.01640 0.01713 0.01804 Eigenvalues --- 0.01872 0.01904 0.01995 0.02035 0.02091 Eigenvalues --- 0.02131 0.02146 0.02160 0.02189 0.02204 Eigenvalues --- 0.02216 0.02245 0.02280 0.02397 0.02459 Eigenvalues --- 0.02516 0.02541 0.02618 0.02628 0.03088 Eigenvalues --- 0.03368 0.03439 0.04816 0.05455 0.05816 Eigenvalues --- 0.05906 0.06399 0.06604 0.07353 0.07556 Eigenvalues --- 0.08234 0.09177 0.09364 0.10481 0.12237 Eigenvalues --- 0.13162 0.14021 0.15779 0.15832 0.15979 Eigenvalues --- 0.16002 0.16007 0.16013 0.16124 0.16157 Eigenvalues --- 0.16321 0.17125 0.18063 0.20751 0.21482 Eigenvalues --- 0.22004 0.22157 0.22829 0.22996 0.23783 Eigenvalues --- 0.23888 0.24135 0.24464 0.24628 0.24923 Eigenvalues --- 0.25254 0.25270 0.25988 0.27540 0.27740 Eigenvalues --- 0.29198 0.29849 0.30663 0.31243 0.32993 Eigenvalues --- 0.33360 0.33546 0.34346 0.34812 0.35053 Eigenvalues --- 0.35120 0.35229 0.35278 0.35389 0.35435 Eigenvalues --- 0.35503 0.35575 0.35682 0.35898 0.35937 Eigenvalues --- 0.36258 0.37195 0.37679 0.40837 0.42322 Eigenvalues --- 0.42596 0.43340 0.45787 0.46013 0.46379 Eigenvalues --- 0.46927 0.47987 0.48506 0.48915 0.49736 Eigenvalues --- 0.50911 0.51649 0.51990 0.53301 0.54012 Eigenvalues --- 0.55504 0.56031 0.56896 0.59451 0.61152 Eigenvalues --- 0.64726 0.67586 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-6.98903448D-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: 0.97801 0.02199 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 -0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 -0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 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0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 -0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 -0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 -0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 -0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 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D90 0.01860 -0.00000 -0.00000 -0.00000 -0.00000 0.01860 D91 0.00753 -0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 -0.00000 -0.00000 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D94 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00000 0.00000 3.12748 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 -0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.766506D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578310 5.333680 7.261295 2 9 0 -1.127513 7.968456 3.817393 3 9 0 3.875583 9.622281 3.827624 4 8 0 3.099148 5.642121 4.899180 5 1 0 3.278952 5.389134 3.971799 6 7 0 5.299216 7.394285 0.962006 7 7 0 4.424368 5.993430 2.492943 8 7 0 4.969130 7.070864 3.098486 9 7 0 2.035434 7.549767 8.474668 10 7 0 -0.329099 9.373852 15.482050 11 6 0 4.644345 6.235767 1.212881 12 6 0 5.481515 7.894426 2.169884 13 6 0 4.924531 7.192398 4.546631 14 6 0 3.516939 6.947937 5.055013 15 6 0 2.405364 8.022705 4.909234 16 6 0 1.045693 7.535074 4.562273 17 6 0 0.101548 8.395024 4.137202 18 6 0 0.338433 9.827055 4.264423 19 6 0 1.627526 10.192313 4.201377 20 6 0 2.655288 9.363441 4.345394 21 6 0 3.040036 7.600902 6.286247 22 6 0 2.257429 6.937835 7.349619 23 6 0 0.953168 5.546246 8.843934 24 6 0 1.296773 6.773816 9.340235 25 6 0 0.946970 7.315624 10.666765 26 6 0 0.339308 6.516332 11.643391 27 6 0 0.007433 7.041407 12.882023 28 6 0 0.286489 8.384015 13.162367 29 6 0 0.898652 9.190807 12.197726 30 6 0 1.225232 8.656072 10.960507 31 6 0 -0.054507 8.932870 14.447546 32 1 0 4.320338 5.552486 0.441558 33 1 0 5.958832 8.830790 2.419605 34 1 0 0.815535 6.482157 4.667145 35 1 0 -0.478143 10.461991 4.602245 36 1 0 3.661857 8.394636 6.688464 37 1 0 0.371204 4.766007 9.311842 38 1 0 0.130344 5.471085 11.442031 39 1 0 -0.461866 6.420076 13.636413 40 1 0 1.113081 10.229608 12.422681 41 1 0 1.699508 9.270402 10.204422 42 1 0 5.293348 8.179786 4.814270 43 1 0 5.569268 6.427041 4.988208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954801 5.269365 0.000000 4 O 2.826247 4.944366 4.194372 0.000000 5 H 3.703518 5.108197 4.277416 0.977941 0.000000 6 N 7.600807 7.055902 3.899034 4.838565 4.142577 7 N 5.592182 6.039725 3.905265 2.769405 1.965748 8 N 5.643088 6.204156 2.870056 2.963214 2.539210 9 N 2.567542 5.645329 5.410775 4.189834 5.146893 10 N 9.356389 11.776112 12.392204 11.733535 12.703618 11 C 6.840880 6.565062 4.346994 4.040897 3.192602 12 C 6.907597 6.811682 2.883159 4.265865 3.791393 13 C 4.692700 6.145022 2.742553 2.420676 2.508012 14 C 3.351386 4.913664 2.964325 1.379851 1.913075 15 C 3.667024 3.698146 2.426946 2.479640 2.928760 16 C 3.523427 2.337839 3.592272 2.813086 3.152961 17 C 4.616559 1.339712 3.980620 4.140615 4.377057 18 C 5.541566 2.408988 3.569895 5.053527 5.331737 19 C 5.742110 3.561351 2.349125 4.832892 5.084333 20 C 5.089335 4.066245 1.350631 3.788392 4.040253 21 C 2.868389 4.857859 3.290735 2.400889 3.210244 22 C 1.744223 4.999663 4.714777 2.896898 3.853785 23 C 1.714856 5.955036 7.093514 4.491715 5.401079 24 C 2.544650 6.148667 6.719590 4.924658 5.887825 25 C 3.990478 7.186345 7.789178 6.379461 7.346569 26 C 4.704950 8.093606 9.123506 7.339301 8.292491 27 C 6.080836 9.182322 10.178685 8.674242 9.634570 28 C 6.767274 9.460477 10.077318 9.149279 10.118829 29 C 6.301406 8.708012 8.894206 8.408575 9.369335 30 C 4.984688 7.551973 7.670459 7.023898 7.983276 31 C 8.201369 10.727608 11.344762 10.580447 11.550381 32 H 7.353598 6.849252 5.312860 4.622741 3.684259 33 H 7.406801 7.274181 2.636077 4.949110 4.629909 34 H 2.937761 2.589710 4.464199 2.444257 2.783277 35 H 6.131812 2.693583 4.501120 6.009686 6.344061 36 H 3.746833 5.600245 3.120448 3.330844 4.069389 37 H 2.446241 6.533819 8.120388 5.261257 6.112229 38 H 4.426516 8.121217 9.446610 7.186929 8.107085 39 H 6.781201 9.962615 11.192851 9.467062 10.414477 40 H 7.129267 9.175187 9.048496 9.032860 9.976904 41 H 4.916753 7.105015 6.747049 6.577918 7.510291 42 H 5.281075 6.501221 2.250405 3.355811 3.543344 43 H 4.721240 6.970914 3.798037 2.593361 2.712174 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192468 6.626479 6.143228 0.000000 10 N 15.698035 14.238666 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433467 12 C 1.319978 2.199025 1.342794 7.193370 14.600196 13 C 3.609803 2.430086 1.453920 4.889179 12.326507 14 C 4.486473 2.880748 2.439665 3.775063 11.375420 15 C 4.934561 3.746037 3.279894 3.615638 11.003969 16 C 5.574423 4.251380 4.213255 4.035671 11.158526 17 C 6.172447 5.211335 5.150309 4.823691 11.395137 18 C 6.436901 5.876196 5.513560 5.078585 11.246607 19 C 5.639485 5.326508 4.703842 5.040878 11.478321 20 C 4.723902 4.232989 3.487772 4.552421 11.529605 21 C 5.787410 4.346204 3.763530 2.408532 9.952750 22 C 7.089599 5.401373 5.044120 1.299799 8.874725 23 C 9.188480 7.251503 7.173742 2.306892 7.769129 24 C 9.305871 7.568108 7.248025 1.377289 6.864805 25 C 10.636286 8.980638 8.574178 2.458631 5.389956 26 C 11.809465 10.034532 9.734380 3.739737 4.831925 27 C 13.046620 11.337572 10.969817 4.878114 3.509088 28 C 13.227086 11.690747 11.177352 5.072406 2.596084 29 C 12.199748 10.809103 10.191130 4.224506 3.511077 30 C 10.870118 9.435241 8.851047 2.838967 4.834822 31 C 14.590729 13.100120 12.550106 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199892 33 H 2.150171 3.226541 2.130195 7.327882 14.507255 34 H 5.887566 4.241425 4.478797 4.138257 11.253188 35 H 7.485989 6.960733 6.590434 5.458460 10.935101 36 H 6.039368 4.893834 4.043424 2.559216 9.706377 37 H 10.045541 8.026959 8.065920 3.349602 7.732667 38 H 11.842587 9.939702 9.776906 4.093352 5.635994 39 H 13.956350 12.175148 11.872958 5.844340 3.485513 40 H 12.526366 11.292012 10.572956 4.859948 3.488831 41 H 10.094551 8.810806 8.125437 2.462819 5.655025 42 H 3.931537 3.305122 2.068512 4.940591 12.117724 43 H 4.149553 2.779418 2.084640 5.089588 12.393351 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616541 1.516420 0.000000 15 C 4.676452 4.121067 2.677143 1.553054 0.000000 16 C 5.084970 5.052640 3.893977 2.587388 1.485554 17 C 5.818165 5.750216 4.987496 3.821169 2.458094 18 C 6.383583 5.879918 5.296542 4.360877 2.818451 19 C 5.804012 4.925493 4.470899 3.850266 2.411077 20 C 4.852972 3.857254 3.146965 2.660951 1.475788 21 C 5.493309 4.794937 2.597010 1.473003 1.573814 22 C 6.621920 6.175715 3.877497 2.617573 2.674754 23 C 8.504892 8.400168 6.078516 4.784724 4.870687 24 C 8.806226 8.377456 6.026150 4.829346 4.735237 25 C 10.208457 9.648529 7.300153 6.183179 5.981308 26 C 11.287497 10.866865 8.476163 7.327370 7.203236 27 C 12.582483 12.059981 9.678813 8.578313 8.383220 28 C 12.899461 12.168101 9.857094 8.844622 8.528446 29 C 11.976197 11.101390 8.873591 7.931220 7.533709 30 C 10.609638 9.796484 7.547514 6.560832 6.197723 31 C 14.300697 13.508031 11.218208 10.242796 9.892359 32 H 1.080182 3.133707 4.461612 4.886379 5.452452 33 H 3.149318 1.080264 2.877211 4.056272 4.413432 34 H 5.162600 5.477425 4.171669 2.768570 2.226983 35 H 7.455779 6.930100 6.315237 5.339874 3.789324 36 H 5.967244 4.896829 2.761734 2.186802 2.209698 37 H 9.274324 9.322544 7.023346 5.725125 5.841818 38 H 11.206983 10.976353 8.572847 7.378626 7.373190 39 H 13.433223 12.999183 10.594050 9.473645 9.324863 40 H 12.412905 11.386665 9.261964 8.416082 7.936770 41 H 9.936241 8.986139 6.835896 5.934081 5.485800 42 H 4.143720 2.666386 1.087470 2.175094 2.893811 43 H 3.891679 3.178659 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744029 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637010 3.726089 4.042547 3.613485 2.649808 22 C 3.097466 4.134108 4.642044 4.571633 3.881652 23 C 4.721930 5.567237 6.298822 6.602578 6.140444 24 C 4.844737 5.579286 6.000380 6.180888 5.787932 25 C 6.109233 6.671959 6.904172 7.109131 6.860877 26 C 7.188814 7.741375 8.087648 8.399756 8.168877 27 C 8.398805 8.849465 9.062695 9.375848 9.234555 28 C 8.675178 9.027067 9.014349 9.239463 9.182021 29 C 7.814296 8.138840 7.978469 8.091716 8.048273 30 C 6.498175 6.920138 6.855302 6.943178 6.804789 31 C 10.044048 10.325543 10.229857 10.459417 10.468135 32 H 5.624432 6.287765 6.981533 6.550990 5.704008 33 H 5.514420 6.119461 5.998731 4.877362 3.860800 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479059 4.380039 4.355794 3.681813 2.727955 37 H 5.539049 6.326087 7.147847 7.559099 7.142761 38 H 7.240787 7.868341 8.398562 8.772606 8.478681 39 H 9.265850 9.718686 10.004108 10.373776 10.232452 40 H 8.309698 8.546232 8.204835 8.237469 8.268689 41 H 5.939081 6.334897 6.119312 6.073850 5.937203 42 H 4.303687 5.240185 5.250429 4.226601 2.929205 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096656 4.721581 3.025698 2.507502 1.400684 27 C 7.281070 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485285 5.516004 4.953153 3.763722 2.421258 30 C 5.124023 4.129925 3.771594 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324205 7.341396 9.051950 9.477344 10.910689 33 H 4.998290 6.448930 8.781623 8.594245 9.768835 34 H 2.970098 3.079345 4.282574 4.706848 6.058661 35 H 4.837280 5.239379 6.648694 6.261111 6.979182 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930873 3.482096 1.079996 2.211058 2.944124 38 H 6.291625 4.839802 2.726316 2.734084 2.161074 39 H 8.226944 6.869237 5.072844 4.655651 3.406704 40 H 6.948315 6.154776 5.896345 4.634406 3.406191 41 H 4.465013 3.728544 4.034512 2.672443 2.145048 42 H 2.753041 4.145750 6.481580 6.199493 7.340945 43 H 3.075690 4.099445 6.078717 6.108568 7.375719 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927223 13.250781 13.642159 12.773129 11.395623 33 H 11.045994 12.168945 12.156563 11.015747 9.766499 34 H 6.992564 8.273451 8.721568 8.003333 6.670844 35 H 8.112594 8.971673 8.841852 7.823223 6.825711 36 H 6.254491 7.317528 7.301004 6.214593 4.925022 37 H 2.915609 4.249231 5.284289 5.308991 4.310460 38 H 1.084783 2.134149 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599214 9.712128 9.736585 8.651644 7.385976 43 H 8.464745 9.675938 9.927456 9.023869 7.714116 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120237 5.568081 6.084490 0.000000 35 H 9.972343 8.027451 6.989948 4.185319 0.000000 36 H 8.620001 6.894581 4.867183 3.980560 5.076009 37 H 6.627174 9.741465 9.759455 4.971499 7.439484 38 H 4.588164 11.771707 11.254468 6.884100 8.488939 39 H 2.671707 14.061521 13.147382 9.059987 9.897148 40 H 2.672988 13.255538 11.202657 8.618600 7.984061 41 H 4.603759 10.770569 8.884732 6.262359 6.127515 42 H 11.043853 5.193271 2.569259 4.791075 6.209954 43 H 11.286501 4.795488 3.539419 4.764882 7.280177 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604176 2.256736 0.000000 39 H 8.317330 4.704451 2.463048 0.000000 40 H 6.537938 6.330769 4.956913 4.297225 0.000000 41 H 4.120648 4.780236 4.292873 4.957263 2.486895 42 H 2.494098 7.490629 8.827281 10.679385 8.919884 43 H 3.224983 6.962234 8.493974 10.543532 9.465121 41 42 43 41 H 0.000000 42 H 6.569541 0.000000 43 H 7.090038 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345395080 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2893 913. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2360 41. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001891 -0.000000472 0.000000185 2 9 -0.000000754 -0.000002780 0.000000360 3 9 -0.000002110 0.000001236 -0.000000253 4 8 0.000001365 0.000000678 -0.000000033 5 1 0.000001400 0.000000797 -0.000000021 6 7 -0.000000551 0.000002206 -0.000000348 7 7 0.000000672 0.000001696 -0.000000279 8 7 0.000000009 0.000002071 -0.000000281 9 7 0.000000192 -0.000000062 -0.000000033 10 7 -0.000000408 -0.000001621 0.000000228 11 6 0.000000363 0.000001740 -0.000000287 12 6 -0.000000792 0.000002499 -0.000000407 13 6 0.000000024 0.000002164 -0.000000294 14 6 0.000000192 0.000000910 -0.000000162 15 6 -0.000000608 0.000000269 -0.000000014 16 6 -0.000000150 -0.000001019 0.000000154 17 6 -0.000000921 -0.000001929 0.000000257 18 6 -0.000002200 -0.000001481 0.000000125 19 6 -0.000002313 -0.000000577 -0.000000017 20 6 -0.000001668 0.000000202 -0.000000214 21 6 -0.000000040 0.000000707 -0.000000193 22 6 0.000000551 0.000000153 0.000000058 23 6 0.000001858 -0.000000921 0.000000247 24 6 0.000000990 -0.000000564 0.000000124 25 6 0.000000687 -0.000000825 0.000000158 26 6 0.000001431 -0.000001282 0.000000322 27 6 0.000001206 -0.000001399 0.000000313 28 6 0.000000105 -0.000001171 0.000000270 29 6 -0.000000713 -0.000000860 0.000000141 30 6 -0.000000364 -0.000000520 0.000000102 31 6 -0.000000108 -0.000001561 0.000000038 32 1 0.000000841 0.000001469 -0.000000164 33 1 -0.000001518 0.000002854 -0.000000508 34 1 0.000000613 -0.000001135 0.000000204 35 1 -0.000002629 -0.000002217 0.000000207 36 1 -0.000000677 0.000001148 -0.000000207 37 1 0.000002567 -0.000001351 0.000000344 38 1 0.000002267 -0.000001452 0.000000341 39 1 0.000001787 -0.000001834 0.000000355 40 1 -0.000001475 -0.000000624 -0.000000015 41 1 -0.000000977 -0.000000238 -0.000000019 42 1 -0.000000738 0.000002422 -0.000000418 43 1 0.000000702 0.000002675 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002854 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000043 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 58 Trust test= 0.00D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00042 0.00258 0.00282 0.01036 0.01144 Eigenvalues --- 0.01309 0.01614 0.01638 0.01722 0.01805 Eigenvalues --- 0.01863 0.01901 0.01993 0.02038 0.02091 Eigenvalues --- 0.02131 0.02146 0.02161 0.02189 0.02204 Eigenvalues --- 0.02216 0.02246 0.02282 0.02396 0.02459 Eigenvalues --- 0.02516 0.02540 0.02611 0.02635 0.03068 Eigenvalues --- 0.03405 0.03444 0.04789 0.05423 0.05802 Eigenvalues --- 0.05922 0.06356 0.06590 0.07349 0.07505 Eigenvalues --- 0.08231 0.09077 0.09225 0.10417 0.12343 Eigenvalues --- 0.13245 0.14160 0.15686 0.15827 0.15976 Eigenvalues --- 0.16003 0.16009 0.16012 0.16094 0.16122 Eigenvalues --- 0.16231 0.17034 0.18089 0.20700 0.21526 Eigenvalues --- 0.21995 0.22170 0.22680 0.22957 0.23611 Eigenvalues --- 0.23800 0.24046 0.24452 0.24589 0.24887 Eigenvalues --- 0.25065 0.25341 0.25986 0.27431 0.27599 Eigenvalues --- 0.29180 0.29818 0.30515 0.31298 0.32987 Eigenvalues --- 0.33351 0.33531 0.34309 0.34818 0.35037 Eigenvalues --- 0.35107 0.35222 0.35275 0.35385 0.35435 Eigenvalues --- 0.35485 0.35564 0.35658 0.35889 0.35927 Eigenvalues --- 0.36158 0.37147 0.37630 0.40620 0.42237 Eigenvalues --- 0.42528 0.43439 0.45560 0.45810 0.46082 Eigenvalues --- 0.46630 0.47931 0.48445 0.48632 0.49345 Eigenvalues --- 0.50437 0.51605 0.51886 0.53289 0.53945 Eigenvalues --- 0.55449 0.55921 0.56855 0.59474 0.61066 Eigenvalues --- 0.64643 0.67781 1.29726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.76189639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09353 0.90647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 0.00000 2.49678 R11 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 -0.00000 -0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 -0.00000 0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 -0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 -0.00000 0.00000 -0.00000 2.93485 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 -0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 -0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 0.00000 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1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 0.00000 0.00000 -0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 -0.00000 0.00000 2.09538 A7 2.27737 -0.00000 -0.00000 0.00000 -0.00000 2.27737 A8 1.95016 0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 -0.00000 -0.00000 0.00000 -0.00000 2.00083 A10 2.15785 0.00000 -0.00000 0.00000 0.00000 2.15785 A11 2.12451 0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A13 2.21553 0.00000 -0.00000 0.00000 -0.00000 2.21553 A14 2.14166 0.00000 0.00000 -0.00000 0.00000 2.14166 A15 1.92721 0.00000 -0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 -0.00000 0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 -0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 -0.00000 0.00000 1.95916 A19 1.87443 -0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 -0.00000 -0.00000 0.00000 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3.08565 D55 -2.44256 0.00000 -0.00000 0.00000 0.00000 -2.44256 D56 0.53889 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27785 0.00000 0.00000 0.00000 0.00000 1.27785 D58 -2.02389 0.00000 0.00000 -0.00000 0.00000 -2.02389 D59 -0.19088 0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 -0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 -0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 -0.00000 0.00000 -2.82167 D68 0.53948 0.00000 0.00000 -0.00000 0.00000 0.53948 D69 0.51686 -0.00000 0.00000 -0.00000 0.00000 0.51686 D70 -2.40518 -0.00000 0.00000 -0.00000 0.00000 -2.40518 D71 -0.28359 0.00000 -0.00000 0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 D73 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0.00000 -0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 -0.00000 0.00000 -3.12367 D93 3.13487 -0.00000 -0.00000 0.00000 -0.00000 3.13487 D94 -0.00554 -0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12748 0.00000 -0.00000 0.00000 -0.00000 3.12748 D100 -0.00910 0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 0.00000 -0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 -0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.224558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578309 5.333682 7.261295 2 9 0 -1.127513 7.968458 3.817392 3 9 0 3.875583 9.622281 3.827623 4 8 0 3.099147 5.642122 4.899181 5 1 0 3.278952 5.389134 3.971799 6 7 0 5.299218 7.394283 0.962007 7 7 0 4.424368 5.993430 2.492944 8 7 0 4.969130 7.070863 3.098486 9 7 0 2.035433 7.549767 8.474668 10 7 0 -0.329098 9.373851 15.482051 11 6 0 4.644346 6.235765 1.212882 12 6 0 5.481516 7.894424 2.169884 13 6 0 4.924531 7.192398 4.546631 14 6 0 3.516938 6.947938 5.055013 15 6 0 2.405364 8.022706 4.909234 16 6 0 1.045693 7.535075 4.562272 17 6 0 0.101548 8.395026 4.137201 18 6 0 0.338434 9.827057 4.264422 19 6 0 1.627526 10.192313 4.201376 20 6 0 2.655289 9.363442 4.345393 21 6 0 3.040035 7.600903 6.286246 22 6 0 2.257428 6.937836 7.349619 23 6 0 0.953167 5.546246 8.843934 24 6 0 1.296773 6.773816 9.340235 25 6 0 0.946969 7.315624 10.666765 26 6 0 0.339311 6.516331 11.643392 27 6 0 0.007436 7.041405 12.882024 28 6 0 0.286489 8.384014 13.162368 29 6 0 0.898650 9.190808 12.197726 30 6 0 1.225229 8.656073 10.960507 31 6 0 -0.054506 8.932869 14.447547 32 1 0 4.320339 5.552484 0.441559 33 1 0 5.958833 8.830788 2.419605 34 1 0 0.815534 6.482158 4.667145 35 1 0 -0.478142 10.461993 4.602244 36 1 0 3.661857 8.394637 6.688464 37 1 0 0.371203 4.766008 9.311841 38 1 0 0.130349 5.471083 11.442033 39 1 0 -0.461860 6.420073 13.636415 40 1 0 1.113077 10.229609 12.422681 41 1 0 1.699503 9.270403 10.204421 42 1 0 5.293348 8.179786 4.814270 43 1 0 5.569268 6.427042 4.988209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954801 5.269365 0.000000 4 O 2.826246 4.944366 4.194372 0.000000 5 H 3.703518 5.108197 4.277415 0.977941 0.000000 6 N 7.600807 7.055903 3.899034 4.838566 4.142577 7 N 5.592181 6.039725 3.905265 2.769405 1.965748 8 N 5.643088 6.204156 2.870055 2.963214 2.539210 9 N 2.567542 5.645330 5.410776 4.189834 5.146892 10 N 9.356388 11.776114 12.392206 11.733534 12.703617 11 C 6.840880 6.565063 4.346994 4.040897 3.192602 12 C 6.907597 6.811683 2.883159 4.265866 3.791393 13 C 4.692700 6.145022 2.742553 2.420677 2.508012 14 C 3.351386 4.913664 2.964325 1.379851 1.913075 15 C 3.667024 3.698146 2.426946 2.479640 2.928760 16 C 3.523427 2.337839 3.592272 2.813086 3.152961 17 C 4.616559 1.339712 3.980620 4.140615 4.377058 18 C 5.541566 2.408988 3.569895 5.053527 5.331738 19 C 5.742110 3.561350 2.349125 4.832891 5.084332 20 C 5.089335 4.066246 1.350631 3.788392 4.040253 21 C 2.868389 4.857859 3.290736 2.400889 3.210244 22 C 1.744223 4.999663 4.714778 2.896897 3.853784 23 C 1.714856 5.955037 7.093515 4.491715 5.401079 24 C 2.544650 6.148668 6.719591 4.924657 5.887825 25 C 3.990478 7.186347 7.789180 6.379460 7.346569 26 C 4.704950 8.093610 9.123508 7.339300 8.292490 27 C 6.080835 9.182325 10.178687 8.674241 9.634569 28 C 6.767274 9.460479 10.077320 9.149278 10.118829 29 C 6.301406 8.708012 8.894208 8.408575 9.369335 30 C 4.984688 7.551973 7.670461 7.023898 7.983276 31 C 8.201369 10.727610 11.344764 10.580446 11.550380 32 H 7.353598 6.849253 5.312860 4.622741 3.684259 33 H 7.406801 7.274182 2.636077 4.949111 4.629908 34 H 2.937761 2.589710 4.464198 2.444257 2.783278 35 H 6.131812 2.693584 4.501120 6.009686 6.344061 36 H 3.746833 5.600245 3.120449 3.330843 4.069389 37 H 2.446241 6.533820 8.120389 5.261257 6.112228 38 H 4.426515 8.121222 9.446611 7.186928 8.107084 39 H 6.781201 9.962620 11.192853 9.467061 10.414476 40 H 7.129267 9.175186 9.048498 9.032861 9.976904 41 H 4.916753 7.105013 6.747051 6.577918 7.510292 42 H 5.281075 6.501221 2.250405 3.355811 3.543343 43 H 4.721240 6.970914 3.798036 2.593361 2.712174 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626479 6.143228 0.000000 10 N 15.698035 14.238666 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433468 12 C 1.319978 2.199025 1.342794 7.193370 14.600196 13 C 3.609803 2.430086 1.453920 4.889179 12.326507 14 C 4.486473 2.880748 2.439665 3.775063 11.375420 15 C 4.934562 3.746037 3.279894 3.615639 11.003970 16 C 5.574424 4.251380 4.213255 4.035672 11.158527 17 C 6.172448 5.211336 5.150310 4.823691 11.395139 18 C 6.436902 5.876197 5.513561 5.078585 11.246609 19 C 5.639486 5.326508 4.703842 5.040879 11.478323 20 C 4.723902 4.232989 3.487772 4.552422 11.529606 21 C 5.787411 4.346204 3.763531 2.408533 9.952750 22 C 7.089599 5.401373 5.044121 1.299799 8.874725 23 C 9.188480 7.251502 7.173742 2.306892 7.769129 24 C 9.305872 7.568108 7.248025 1.377289 6.864805 25 C 10.636286 8.980638 8.574178 2.458631 5.389956 26 C 11.809465 10.034531 9.734379 3.739737 4.831924 27 C 13.046620 11.337572 10.969817 4.878114 3.509088 28 C 13.227087 11.690747 11.177352 5.072406 2.596084 29 C 12.199750 10.809104 10.191131 4.224506 3.511077 30 C 10.870119 9.435241 8.851048 2.838967 4.834822 31 C 14.590730 13.100120 12.550106 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199893 33 H 2.150171 3.226541 2.130195 7.327883 14.507257 34 H 5.887566 4.241426 4.478797 4.138258 11.253189 35 H 7.485991 6.960734 6.590434 5.458460 10.935103 36 H 6.039368 4.893834 4.043424 2.559216 9.706377 37 H 10.045541 8.026959 8.065920 3.349602 7.732666 38 H 11.842586 9.939700 9.776905 4.093352 5.635994 39 H 13.956350 12.175147 11.872957 5.844340 3.485513 40 H 12.526368 11.292012 10.572957 4.859948 3.488831 41 H 10.094553 8.810808 8.125438 2.462820 5.655025 42 H 3.931536 3.305122 2.068512 4.940592 12.117725 43 H 4.149553 2.779418 2.084640 5.089587 12.393350 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616541 1.516420 0.000000 15 C 4.676453 4.121068 2.677143 1.553054 0.000000 16 C 5.084970 5.052640 3.893977 2.587388 1.485554 17 C 5.818167 5.750217 4.987496 3.821169 2.458094 18 C 6.383584 5.879919 5.296542 4.360877 2.818451 19 C 5.804013 4.925493 4.470898 3.850265 2.411076 20 C 4.852972 3.857255 3.146965 2.660951 1.475788 21 C 5.493309 4.794937 2.597010 1.473003 1.573814 22 C 6.621920 6.175715 3.877497 2.617573 2.674754 23 C 8.504892 8.400168 6.078516 4.784724 4.870687 24 C 8.806226 8.377456 6.026149 4.829346 4.735237 25 C 10.208457 9.648529 7.300152 6.183179 5.981309 26 C 11.287497 10.866865 8.476162 7.327369 7.203237 27 C 12.582483 12.059981 9.678812 8.578313 8.383221 28 C 12.899462 12.168102 9.857094 8.844622 8.528447 29 C 11.976198 11.101391 8.873591 7.931221 7.533709 30 C 10.609639 9.796486 7.547515 6.560832 6.197724 31 C 14.300697 13.508031 11.218208 10.242796 9.892359 32 H 1.080182 3.133707 4.461612 4.886379 5.452453 33 H 3.149318 1.080264 2.877211 4.056273 4.413433 34 H 5.162600 5.477426 4.171669 2.768570 2.226983 35 H 7.455780 6.930101 6.315237 5.339874 3.789324 36 H 5.967245 4.896829 2.761734 2.186802 2.209698 37 H 9.274324 9.322544 7.023346 5.725125 5.841818 38 H 11.206982 10.976353 8.572845 7.378626 7.373191 39 H 13.433223 12.999183 10.594049 9.473645 9.324864 40 H 12.412906 11.386667 9.261965 8.416083 7.936770 41 H 9.936242 8.986141 6.835898 5.934082 5.485800 42 H 4.143720 2.666386 1.087470 2.175094 2.893811 43 H 3.891679 3.178659 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637010 3.726089 4.042547 3.613485 2.649808 22 C 3.097466 4.134108 4.642044 4.571633 3.881652 23 C 4.721931 5.567238 6.298823 6.602578 6.140445 24 C 4.844738 5.579287 6.000381 6.180889 5.787933 25 C 6.109234 6.671961 6.904174 7.109132 6.860879 26 C 7.188816 7.741378 8.087651 8.399758 8.168878 27 C 8.398807 8.849468 9.062697 9.375850 9.234557 28 C 8.675179 9.027069 9.014350 9.239464 9.182022 29 C 7.814297 8.138840 7.978469 8.091717 8.048274 30 C 6.498175 6.920138 6.855302 6.943178 6.804790 31 C 10.044049 10.325544 10.229858 10.459419 10.468136 32 H 5.624433 6.287767 6.981534 6.550990 5.704008 33 H 5.514421 6.119462 5.998732 4.877363 3.860801 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380039 4.355794 3.681812 2.727955 37 H 5.539050 6.326088 7.147848 7.559099 7.142761 38 H 7.240789 7.868344 8.398566 8.772609 8.478683 39 H 9.265852 9.718690 10.004112 10.373779 10.232454 40 H 8.309698 8.546231 8.204834 8.237469 8.268690 41 H 5.939080 6.334896 6.119310 6.073849 5.937204 42 H 4.303687 5.240185 5.250429 4.226600 2.929205 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096656 4.721581 3.025698 2.507502 1.400684 27 C 7.281070 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485285 5.516004 4.953153 3.763722 2.421258 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324205 7.341396 9.051950 9.477344 10.910689 33 H 4.998291 6.448930 8.781623 8.594245 9.768836 34 H 2.970099 3.079345 4.282574 4.706849 6.058662 35 H 4.837280 5.239379 6.648695 6.261112 6.979183 36 H 1.085567 2.128806 4.482899 3.905454 4.935764 37 H 4.930873 3.482096 1.079996 2.211058 2.944124 38 H 6.291625 4.839802 2.726316 2.734084 2.161074 39 H 8.226944 6.869236 5.072844 4.655651 3.406704 40 H 6.948316 6.154776 5.896345 4.634406 3.406191 41 H 4.465014 3.728545 4.034512 2.672443 2.145048 42 H 2.753041 4.145750 6.481581 6.199493 7.340946 43 H 3.075690 4.099445 6.078717 6.108567 7.375718 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927223 13.250781 13.642159 12.773129 11.395623 33 H 11.045994 12.168945 12.156564 11.015749 9.766500 34 H 6.992566 8.273453 8.721569 8.003334 6.670844 35 H 8.112598 8.971676 8.841854 7.823223 6.825710 36 H 6.254491 7.317528 7.301004 6.214594 4.925023 37 H 2.915609 4.249231 5.284288 5.308991 4.310459 38 H 1.084783 2.134149 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599213 9.712128 9.736585 8.651645 7.385978 43 H 8.464743 9.675935 9.927455 9.023869 7.714116 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120238 5.568081 6.084490 0.000000 35 H 9.972345 8.027453 6.989949 4.185319 0.000000 36 H 8.620001 6.894581 4.867184 3.980560 5.076009 37 H 6.627174 9.741464 9.759455 4.971499 7.439485 38 H 4.588164 11.771707 11.254468 6.884102 8.488943 39 H 2.671707 14.061521 13.147382 9.059989 9.897152 40 H 2.672988 13.255539 11.202659 8.618599 7.984060 41 H 4.603758 10.770570 8.884735 6.262359 6.127512 42 H 11.043853 5.193271 2.569259 4.791075 6.209953 43 H 11.286499 4.795488 3.539419 4.764882 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604176 2.256736 0.000000 39 H 8.317329 4.704451 2.463048 0.000000 40 H 6.537939 6.330769 4.956913 4.297225 0.000000 41 H 4.120650 4.780236 4.292873 4.957263 2.486895 42 H 2.494098 7.490629 8.827280 10.679384 8.919885 43 H 3.224983 6.962234 8.493970 10.543529 9.465121 41 42 43 41 H 0.000000 42 H 6.569543 0.000000 43 H 7.090039 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344993246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2839 1356. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2498 1725. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001883 -0.000000502 0.000000185 2 9 -0.000000707 -0.000002783 0.000000395 3 9 -0.000002052 0.000001295 -0.000000279 4 8 0.000001408 0.000000692 -0.000000111 5 1 0.000001384 0.000000772 -0.000000007 6 7 -0.000000604 0.000002330 -0.000000358 7 7 0.000000755 0.000001620 -0.000000257 8 7 0.000000008 0.000002129 -0.000000280 9 7 0.000000169 -0.000000043 -0.000000024 10 7 -0.000000399 -0.000001616 0.000000241 11 6 0.000000376 0.000001724 -0.000000228 12 6 -0.000000822 0.000002427 -0.000000413 13 6 0.000000028 0.000002125 -0.000000318 14 6 0.000000182 0.000000931 -0.000000129 15 6 -0.000000558 0.000000213 -0.000000050 16 6 -0.000000245 -0.000000997 0.000000136 17 6 -0.000000932 -0.000001850 0.000000225 18 6 -0.000002129 -0.000001574 0.000000137 19 6 -0.000002387 -0.000000461 -0.000000036 20 6 -0.000001779 0.000000177 -0.000000169 21 6 -0.000000023 0.000000664 -0.000000149 22 6 0.000000562 0.000000104 0.000000053 23 6 0.000001915 -0.000000865 0.000000195 24 6 0.000000946 -0.000000572 0.000000180 25 6 0.000000698 -0.000000801 0.000000130 26 6 0.000001384 -0.000001243 0.000000249 27 6 0.000001124 -0.000001351 0.000000316 28 6 0.000000113 -0.000001230 0.000000237 29 6 -0.000000638 -0.000000858 0.000000179 30 6 -0.000000309 -0.000000619 0.000000102 31 6 -0.000000140 -0.000001526 0.000000099 32 1 0.000000840 0.000001455 -0.000000185 33 1 -0.000001548 0.000002862 -0.000000503 34 1 0.000000615 -0.000001169 0.000000213 35 1 -0.000002610 -0.000002241 0.000000188 36 1 -0.000000660 0.000001182 -0.000000193 37 1 0.000002563 -0.000001350 0.000000350 38 1 0.000002223 -0.000001448 0.000000323 39 1 0.000001743 -0.000001812 0.000000342 40 1 -0.000001431 -0.000000633 0.000000011 41 1 -0.000000920 -0.000000243 -0.000000025 42 1 -0.000000748 0.000002430 -0.000000393 43 1 0.000000722 0.000002657 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 RMS 0.000001135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000064 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 22 59 DE= 3.09D-11 DEPred=-1.22D-12 R=-2.53D+01 Trust test=-2.53D+01 RLast= 6.67D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00128 0.00234 0.00319 0.01021 0.01125 Eigenvalues --- 0.01300 0.01625 0.01647 0.01707 0.01807 Eigenvalues --- 0.01875 0.01906 0.01995 0.02039 0.02091 Eigenvalues --- 0.02133 0.02146 0.02161 0.02190 0.02204 Eigenvalues --- 0.02216 0.02244 0.02280 0.02383 0.02456 Eigenvalues --- 0.02516 0.02536 0.02605 0.02629 0.03128 Eigenvalues --- 0.03382 0.03526 0.04796 0.05335 0.05818 Eigenvalues --- 0.05929 0.06465 0.06580 0.07246 0.07556 Eigenvalues --- 0.08235 0.09051 0.09208 0.10442 0.12288 Eigenvalues --- 0.13282 0.14079 0.15607 0.15822 0.15974 Eigenvalues --- 0.16001 0.16008 0.16012 0.16068 0.16130 Eigenvalues --- 0.16209 0.17111 0.18184 0.20641 0.21514 Eigenvalues --- 0.22000 0.22151 0.22592 0.22923 0.23618 Eigenvalues --- 0.23776 0.24138 0.24461 0.24609 0.24905 Eigenvalues --- 0.25110 0.25373 0.25988 0.27632 0.28166 Eigenvalues --- 0.29289 0.29702 0.30563 0.31415 0.32328 Eigenvalues --- 0.33317 0.33430 0.34289 0.34813 0.35022 Eigenvalues --- 0.35096 0.35199 0.35298 0.35383 0.35436 Eigenvalues --- 0.35476 0.35589 0.35638 0.35896 0.35971 Eigenvalues --- 0.36085 0.36885 0.37636 0.40229 0.42022 Eigenvalues --- 0.42507 0.43365 0.45789 0.45863 0.46272 Eigenvalues --- 0.46969 0.48018 0.48488 0.48823 0.49195 Eigenvalues --- 0.50709 0.51395 0.51789 0.53303 0.53938 Eigenvalues --- 0.55747 0.55889 0.56926 0.59524 0.60834 Eigenvalues --- 0.64644 0.67522 1.29688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-9.96084638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27522005D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58507 R35 2.04090 0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64597 R39 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 -0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09539 A7 2.27737 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 -0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 -0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A26 2.03739 -0.00000 0.00000 0.00000 0.00000 2.03739 A27 2.14523 0.00000 0.00000 0.00000 0.00000 2.14523 A28 1.94333 0.00000 0.00000 -0.00000 -0.00000 1.94333 A29 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10537 0.00000 0.00000 0.00000 0.00000 2.10538 A31 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 -0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 -0.00000 0.00000 -0.00000 -0.00000 2.07867 A37 2.00400 0.00000 0.00000 -0.00000 -0.00000 2.00399 A38 2.06984 -0.00000 0.00000 0.00000 0.00000 2.06984 A39 2.18573 0.00000 0.00000 0.00000 0.00000 2.18573 A40 2.17565 -0.00000 0.00000 0.00000 0.00000 2.17566 A41 2.06414 0.00000 0.00000 0.00000 0.00000 2.06415 A42 2.13883 -0.00000 0.00000 0.00000 0.00000 2.13883 A43 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A44 2.18236 0.00000 0.00000 0.00000 0.00000 2.18236 A45 2.03573 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 -0.00000 -0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A49 1.99360 -0.00000 0.00000 -0.00000 -0.00000 1.99359 A50 2.19265 0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93317 A53 2.10219 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A54 2.24781 -0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 -0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 -0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 -0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10538 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.01120 0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 0.00000 0.00000 -0.01256 D4 3.12431 -0.00000 0.00000 0.00001 0.00001 3.12432 D5 -0.87221 -0.00000 0.00000 -0.00001 -0.00001 -0.87223 D6 1.68098 -0.00000 0.00000 -0.00001 -0.00001 1.68096 D7 2.90136 -0.00000 0.00000 -0.00001 -0.00001 2.90134 D8 -0.00777 0.00000 0.00000 -0.00000 -0.00000 -0.00777 D9 3.13390 0.00000 0.00000 -0.00000 -0.00000 3.13390 D10 0.00722 -0.00000 0.00000 -0.00000 -0.00000 0.00722 D11 -3.12391 0.00000 0.00000 0.00000 0.00000 -3.12391 D12 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D13 3.13386 -0.00000 0.00000 0.00000 0.00000 3.13386 D14 0.00502 -0.00000 0.00000 0.00000 0.00000 0.00502 D15 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D18 -3.13769 0.00000 0.00000 -0.00001 -0.00001 -3.13769 D19 -0.00604 0.00000 0.00000 -0.00001 -0.00001 -0.00605 D20 -0.86289 -0.00000 0.00000 0.00002 0.00002 -0.86288 D21 -3.01219 0.00000 0.00000 0.00002 0.00002 -3.01217 D22 1.19222 0.00000 0.00000 0.00002 0.00002 1.19224 D23 2.26931 -0.00000 0.00000 0.00003 0.00003 2.26934 D24 0.12002 0.00000 0.00000 0.00003 0.00003 0.12004 D25 -1.95876 -0.00000 0.00000 0.00003 0.00003 -1.95873 D26 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D27 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D28 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00362 D29 -3.13754 0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.18935 0.00000 0.00000 0.00000 0.00000 1.18935 D31 -1.32371 0.00000 0.00000 0.00000 0.00000 -1.32371 D32 -2.62643 0.00000 0.00000 0.00000 0.00000 -2.62642 D33 -2.98732 -0.00000 0.00000 -0.00000 -0.00000 -2.98732 D34 0.78280 0.00000 0.00000 -0.00000 -0.00000 0.78280 D35 -0.51991 0.00000 0.00000 -0.00000 -0.00000 -0.51991 D36 -0.88286 -0.00000 0.00000 -0.00000 -0.00000 -0.88286 D37 2.88726 0.00000 0.00000 -0.00000 -0.00000 2.88726 D38 1.58455 0.00000 0.00000 -0.00000 -0.00000 1.58455 D39 -0.04597 0.00000 0.00000 0.00000 0.00000 -0.04596 D40 -2.56341 0.00000 0.00000 -0.00000 -0.00000 -2.56342 D41 2.45548 0.00000 0.00000 0.00001 0.00001 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 -0.00001 -0.00001 0.07342 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66086 D45 -2.38610 -0.00000 0.00000 -0.00001 -0.00001 -2.38611 D46 0.20133 -0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 -0.00000 0.00000 -0.00001 -0.00001 -2.89083 D48 0.26532 -0.00000 0.00000 -0.00001 -0.00001 0.26531 D49 -0.30398 0.00000 0.00000 -0.00001 -0.00001 -0.30399 D50 2.85216 0.00000 0.00000 -0.00001 -0.00001 2.85215 D51 2.26905 -0.00000 0.00000 -0.00001 -0.00001 2.26904 D52 -0.85800 -0.00000 0.00000 -0.00001 -0.00001 -0.85801 D53 0.10421 -0.00000 0.00000 0.00002 0.00002 0.10422 D54 3.08565 -0.00000 0.00000 0.00001 0.00001 3.08566 D55 -2.44256 -0.00000 0.00000 0.00001 0.00001 -2.44255 D56 0.53889 0.00000 0.00000 0.00001 0.00001 0.53889 D57 1.27785 0.00000 0.00000 0.00002 0.00002 1.27787 D58 -2.02389 0.00000 0.00000 0.00001 0.00001 -2.02387 D59 -0.19088 -0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20459 D65 -0.01794 0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 -0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40518 -0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71971 0.00000 0.00000 -0.00001 -0.00001 2.71970 D74 -0.25449 -0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14573 -0.00000 0.00000 0.00002 0.00002 -0.14571 D76 2.98316 0.00000 0.00000 0.00002 0.00002 2.98318 D77 1.17052 -0.00000 0.00000 0.00001 0.00001 1.17054 D78 -1.98378 0.00000 0.00000 0.00002 0.00002 -1.98376 D79 -2.75771 -0.00000 0.00000 0.00001 0.00001 -2.75769 D80 0.37118 -0.00000 0.00000 0.00002 0.00002 0.37120 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 0.00000 0.00000 -0.00001 -0.00001 -3.12439 D84 0.00885 -0.00000 0.00000 -0.00001 -0.00001 0.00884 D85 -3.00624 -0.00000 0.00000 -0.00009 -0.00009 -3.00633 D86 0.13604 -0.00000 0.00000 -0.00009 -0.00009 0.13595 D87 0.14407 -0.00000 0.00000 -0.00009 -0.00009 0.14398 D88 -2.99684 -0.00000 0.00000 -0.00009 -0.00009 -2.99693 D89 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 -0.00001 -0.00001 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00001 -0.00001 -3.12368 D93 3.13487 -0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13672 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00001 0.00001 3.12749 D100 -0.00910 0.00000 0.00000 0.00001 0.00001 -0.00909 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.602388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578364 5.333659 7.261312 2 9 0 -1.127528 7.968420 3.817452 3 9 0 3.875553 9.622279 3.827596 4 8 0 3.099173 5.642115 4.899183 5 1 0 3.278962 5.389136 3.971797 6 7 0 5.299215 7.394300 0.961992 7 7 0 4.424354 5.993453 2.492928 8 7 0 4.969126 7.070880 3.098471 9 7 0 2.035443 7.549764 8.474666 10 7 0 -0.329133 9.373881 15.482024 11 6 0 4.644333 6.235788 1.212866 12 6 0 5.481519 7.894438 2.169869 13 6 0 4.924537 7.192414 4.546617 14 6 0 3.516951 6.947937 5.055010 15 6 0 2.405367 8.022693 4.909238 16 6 0 1.045694 7.535051 4.562294 17 6 0 0.101534 8.394996 4.137243 18 6 0 0.338411 9.827029 4.264468 19 6 0 1.627499 10.192293 4.201400 20 6 0 2.655272 9.363431 4.345395 21 6 0 3.040051 7.600898 6.286247 22 6 0 2.257453 6.937827 7.349623 23 6 0 0.953212 5.546227 8.843947 24 6 0 1.296791 6.773809 9.340237 25 6 0 0.946973 7.315624 10.666761 26 6 0 0.339227 6.516361 11.643357 27 6 0 0.007343 7.041442 12.881983 28 6 0 0.286474 8.384030 13.162352 29 6 0 0.898720 9.190794 12.197741 30 6 0 1.225308 8.656052 10.960527 31 6 0 -0.054532 8.932892 14.447525 32 1 0 4.320318 5.552511 0.441543 33 1 0 5.958845 8.830797 2.419592 34 1 0 0.815547 6.482132 4.667165 35 1 0 -0.478164 10.461957 4.602310 36 1 0 3.661869 8.394638 6.688460 37 1 0 0.371267 4.765978 9.311860 38 1 0 0.130195 5.471130 11.441977 39 1 0 -0.462023 6.420132 13.636349 40 1 0 1.113205 10.229579 12.422714 41 1 0 1.699646 9.270361 10.204464 42 1 0 5.293342 8.179807 4.814252 43 1 0 5.569287 6.427067 4.988192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954808 5.269361 0.000000 4 O 2.826244 4.944374 4.194373 0.000000 5 H 3.703515 5.108198 4.277407 0.977941 0.000000 6 N 7.600816 7.055940 3.899025 4.838575 4.142587 7 N 5.592179 6.039723 3.905240 2.769405 1.965750 8 N 5.643088 6.204168 2.870045 2.963217 2.539216 9 N 2.567542 5.645290 5.410784 4.189836 5.146891 10 N 9.356391 11.776035 12.392206 11.733536 12.703616 11 C 6.840884 6.565078 4.346971 4.040903 3.192609 12 C 6.907604 6.811718 2.883161 4.265874 3.791403 13 C 4.692698 6.145027 2.742554 2.420678 2.508016 14 C 3.351385 4.913666 2.964328 1.379851 1.913073 15 C 3.667027 3.698146 2.426947 2.479641 2.928752 16 C 3.523430 2.337839 3.592269 2.813090 3.152955 17 C 4.616558 1.339712 3.980618 4.140621 4.377056 18 C 5.541564 2.408989 3.569895 5.053531 5.331735 19 C 5.742107 3.561349 2.349125 4.832892 5.084326 20 C 5.089339 4.066246 1.350630 3.788393 4.040246 21 C 2.868389 4.857853 3.290745 2.400890 3.210242 22 C 1.744223 4.999645 4.714786 2.896898 3.853782 23 C 1.714856 5.955010 7.093521 4.491715 5.401077 24 C 2.544650 6.148624 6.719598 4.924659 5.887824 25 C 3.990479 7.186288 7.789185 6.379463 7.346569 26 C 4.704951 8.093493 9.123510 7.339311 8.292497 27 C 6.080837 9.182208 10.178688 8.674251 9.634575 28 C 6.767276 9.460407 10.077322 9.149281 10.118828 29 C 6.301408 8.707992 8.894213 8.408571 9.369329 30 C 4.984690 7.551966 7.670469 7.023893 7.983269 31 C 8.201371 10.727533 11.344765 10.580448 11.550379 32 H 7.353601 6.849263 5.312832 4.622746 3.684265 33 H 7.406811 7.274228 2.636101 4.949120 4.629919 34 H 2.937767 2.589711 4.464195 2.444261 2.783270 35 H 6.131805 2.693585 4.501120 6.009687 6.344057 36 H 3.746831 5.600238 3.120465 3.330843 4.069388 37 H 2.446240 6.533800 8.120395 5.261255 6.112224 38 H 4.426518 8.121066 9.446615 7.186948 8.107099 39 H 6.781202 9.962471 11.192852 9.467074 10.414485 40 H 7.129269 9.175198 9.048504 9.032851 9.976893 41 H 4.916755 7.105061 6.747063 6.577906 7.510279 42 H 5.281072 6.501220 2.250408 3.355811 3.543346 43 H 4.721238 6.970920 3.798038 2.593363 2.712185 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192475 6.626476 6.143232 0.000000 10 N 15.698037 14.238663 13.664836 7.617197 0.000000 11 C 1.354237 1.321240 2.087672 7.827297 15.433465 12 C 1.319978 2.199024 1.342794 7.193379 14.600201 13 C 3.609803 2.430088 1.453920 4.889185 12.326515 14 C 4.486479 2.880743 2.439666 3.775065 11.375420 15 C 4.934571 3.746022 3.279891 3.615630 11.003953 16 C 5.574444 4.251370 4.213259 4.035650 11.158492 17 C 6.172479 5.211329 5.150318 4.823656 11.395075 18 C 6.436932 5.876189 5.513568 5.078545 11.246534 19 C 5.639506 5.326494 4.703843 5.040851 11.478270 20 C 4.723910 4.232970 3.487768 4.552413 11.529583 21 C 5.787417 4.346199 3.763531 2.408533 9.952747 22 C 7.089606 5.401369 5.044122 1.299799 8.874724 23 C 9.188488 7.251501 7.173745 2.306892 7.769132 24 C 9.305880 7.568107 7.248030 1.377289 6.864805 25 C 10.636293 8.980637 8.574183 2.458631 5.389956 26 C 11.809480 10.034542 9.734399 3.739742 4.831924 27 C 13.046632 11.337580 10.969834 4.878117 3.509088 28 C 13.227091 11.690745 11.177356 5.072405 2.596084 29 C 12.199746 10.809092 10.191121 4.224501 3.511076 30 C 10.870117 9.435230 8.851037 2.838960 4.834822 31 C 14.590732 13.100118 12.550109 6.477351 1.157612 32 H 2.149719 2.100817 3.128205 8.587243 16.199886 33 H 2.150171 3.226541 2.130195 7.327896 14.507265 34 H 5.887583 4.241415 4.478800 4.138242 11.253163 35 H 7.486023 6.960725 6.590440 5.458409 10.935003 36 H 6.039372 4.893829 4.043424 2.559220 9.706378 37 H 10.045548 8.026957 8.065921 3.349602 7.732674 38 H 11.842611 9.939724 9.776940 4.093363 5.635993 39 H 13.956367 12.175162 11.872983 5.844345 3.485514 40 H 12.526357 11.291993 10.572937 4.859940 3.488830 41 H 10.094543 8.810786 8.125414 2.462807 5.655024 42 H 3.931534 3.305121 2.068511 4.940597 12.117731 43 H 4.149550 2.779430 2.084642 5.089598 12.393368 11 12 13 14 15 11 C 0.000000 12 C 2.089941 0.000000 13 C 3.479589 2.540078 0.000000 14 C 4.066966 3.616549 1.516420 0.000000 15 C 4.676448 4.121080 2.677139 1.553052 0.000000 16 C 5.084973 5.052662 3.893978 2.587389 1.485555 17 C 5.818176 5.750248 4.987498 3.821171 2.458095 18 C 6.383592 5.879950 5.296542 4.360876 2.818451 19 C 5.804012 4.925518 4.470895 3.850263 2.411074 20 C 4.852963 3.857269 3.146962 2.660950 1.475789 21 C 5.493308 4.794945 2.597009 1.473003 1.573813 22 C 6.621921 6.175723 3.877498 2.617573 2.674751 23 C 8.504896 8.400176 6.078519 4.784725 4.870684 24 C 8.806228 8.377465 6.026156 4.829348 4.735230 25 C 10.208459 9.648538 7.300161 6.183181 5.981298 26 C 11.287506 10.866887 8.476192 7.327381 7.203216 27 C 12.582489 12.059999 9.678839 8.578322 8.383199 28 C 12.899461 12.168109 9.857103 8.844623 8.528433 29 C 11.976191 11.101387 8.873580 7.931214 7.533705 30 C 10.609632 9.796481 7.547501 6.560825 6.197723 31 C 14.300695 13.508037 11.218215 10.242796 9.892344 32 H 1.080182 3.133707 4.461613 4.886377 5.452443 33 H 3.149318 1.080264 2.877209 4.056284 4.413455 34 H 5.162603 5.477444 4.171670 2.768570 2.226983 35 H 7.455789 6.930132 6.315234 5.339870 3.789322 36 H 5.967243 4.896835 2.761732 2.186803 2.209699 37 H 9.274326 9.322551 7.023346 5.725124 5.841817 38 H 11.207000 10.976387 8.572895 7.378647 7.373165 39 H 13.433234 12.999208 10.594087 9.473658 9.324837 40 H 12.412893 11.386653 9.261939 8.416070 7.936771 41 H 9.936229 8.986125 6.835863 5.934066 5.485812 42 H 4.143718 2.666384 1.087470 2.175094 2.893805 43 H 3.891685 3.178651 1.093822 2.118455 3.544382 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457057 0.000000 19 C 2.744026 2.358593 1.341322 0.000000 20 C 2.445559 2.739118 2.364174 1.328180 0.000000 21 C 2.637008 3.726082 4.042538 3.613477 2.649809 22 C 3.097457 4.134092 4.642025 4.571619 3.881650 23 C 4.721919 5.567216 6.298799 6.602562 6.140442 24 C 4.844717 5.579250 6.000340 6.180861 5.787924 25 C 6.109207 6.671912 6.904119 7.109095 6.860865 26 C 7.188760 7.741286 8.087554 8.399693 8.168851 27 C 8.398753 8.849376 9.062597 9.375782 9.234528 28 C 8.675148 9.027010 9.014283 9.239417 9.182003 29 C 7.814291 8.138822 7.978444 8.091698 8.048268 30 C 6.498176 6.920131 6.855288 6.943168 6.804789 31 C 10.044015 10.325483 10.229786 10.459368 10.468115 32 H 5.624430 6.287770 6.981536 6.550983 5.703994 33 H 5.514452 6.119505 5.998777 4.877404 3.860830 34 H 1.082869 2.109426 3.402669 3.826421 3.433659 35 H 3.300079 2.196512 1.088147 2.160385 3.330343 36 H 3.479057 4.380033 4.355784 3.681805 2.727958 37 H 5.539042 6.326072 7.147830 7.559088 7.142761 38 H 7.240715 7.868224 8.398443 8.772528 8.478650 39 H 9.265783 9.718574 10.003989 10.373695 10.232418 40 H 8.309708 8.546239 8.204836 8.237468 8.268692 41 H 5.939111 6.334935 6.119346 6.073874 5.937220 42 H 4.303685 5.240182 5.250423 4.226593 2.929198 43 H 4.676741 5.873089 6.280571 5.507600 4.186514 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612463 2.216374 1.367958 0.000000 25 C 4.863256 3.586570 2.540365 1.474992 0.000000 26 C 6.096663 4.721586 3.025696 2.507503 1.400685 27 C 7.281074 5.973335 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210211 4.268737 2.793873 29 C 6.485278 5.516001 4.953158 3.763723 2.421259 30 C 5.124015 4.129921 3.771599 2.484610 1.400185 31 C 8.829332 7.726950 6.624586 5.707197 4.232345 32 H 6.324203 7.341395 9.051951 9.477343 10.910687 33 H 4.998303 6.448942 8.781634 8.594258 9.768849 34 H 2.970098 3.079340 4.282566 4.706833 6.058641 35 H 4.837265 5.239353 6.648663 6.261059 6.979111 36 H 1.085566 2.128807 4.482899 3.905458 4.935768 37 H 4.930873 3.482096 1.079996 2.211059 2.944127 38 H 6.291640 4.839813 2.726309 2.734087 2.161075 39 H 8.226951 6.869241 5.072842 4.655652 3.406704 40 H 6.948303 6.154769 5.896352 4.634406 3.406192 41 H 4.464999 3.728536 4.034519 2.672444 2.145048 42 H 2.753039 4.145750 6.481582 6.199499 7.340953 43 H 3.075688 4.099448 6.078723 6.108580 7.375734 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722637 2.456081 1.438472 2.456975 3.724753 32 H 11.927226 13.250782 13.642155 12.773121 11.395616 33 H 11.046020 12.168969 12.156574 11.015746 9.766498 34 H 6.992517 8.273407 8.721545 8.003333 6.670850 35 H 8.112471 8.971545 8.841763 7.823186 6.825689 36 H 6.254508 7.317542 7.301006 6.214582 4.925010 37 H 2.915603 4.249230 5.284296 5.309003 4.310471 38 H 1.084783 2.134148 3.386605 3.872687 3.402175 39 H 2.150181 1.084158 2.154487 3.405552 3.873815 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395841 2.149643 1.083514 42 H 8.599243 9.712155 9.736592 8.651630 7.385960 43 H 8.464793 9.675981 9.927473 9.023856 7.714098 31 32 33 34 35 31 C 0.000000 32 H 15.057683 0.000000 33 H 13.447762 4.164686 0.000000 34 H 10.120212 5.568078 6.084516 0.000000 35 H 9.972249 8.027457 6.989994 4.185319 0.000000 36 H 8.620002 6.894578 4.867194 3.980560 5.075992 37 H 6.627181 9.741466 9.759464 4.971494 7.439460 38 H 4.588162 11.771717 11.254509 6.884033 8.488787 39 H 2.671707 14.061524 13.147414 9.059927 9.896993 40 H 2.672988 13.255527 11.202645 8.618613 7.984057 41 H 4.603758 10.770560 8.884719 6.262391 6.127552 42 H 11.043860 5.193269 2.569256 4.791073 6.209943 43 H 11.286517 4.795496 3.539404 4.764885 7.280171 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604206 2.256714 0.000000 39 H 8.317350 4.704445 2.463045 0.000000 40 H 6.537917 6.330784 4.956913 4.297225 0.000000 41 H 4.120618 4.780251 4.292874 4.957262 2.486894 42 H 2.494096 7.490629 8.827330 10.679423 8.919854 43 H 3.224979 6.962236 8.494050 10.543594 9.465087 41 42 43 41 H 0.000000 42 H 6.569502 0.000000 43 H 7.089989 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253071 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4353896485 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000089 -0.000065 0.000044 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1972 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1954 64. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001838 -0.000000509 0.000000154 2 9 -0.000000659 -0.000002811 0.000000409 3 9 -0.000001975 0.000001388 -0.000000377 4 8 0.000001399 0.000000957 -0.000000373 5 1 0.000001419 0.000000570 -0.000000037 6 7 -0.000000670 0.000002270 -0.000000327 7 7 0.000000755 0.000001665 -0.000000215 8 7 0.000000179 0.000002163 0.000000037 9 7 0.000000238 -0.000000097 0.000000138 10 7 -0.000000335 -0.000001687 0.000000202 11 6 0.000000368 0.000001582 -0.000000316 12 6 -0.000000889 0.000002443 -0.000000372 13 6 -0.000000153 0.000002233 -0.000000432 14 6 0.000000425 0.000000777 -0.000000014 15 6 -0.000000742 0.000000307 -0.000000011 16 6 -0.000000253 -0.000000998 0.000000140 17 6 -0.000000976 -0.000001677 0.000000176 18 6 -0.000002032 -0.000001773 0.000000124 19 6 -0.000002419 -0.000000270 -0.000000136 20 6 -0.000001953 0.000000082 0.000000003 21 6 -0.000000012 0.000000661 -0.000000166 22 6 0.000000528 -0.000000023 0.000000094 23 6 0.000001929 -0.000000741 0.000000104 24 6 0.000001017 -0.000000509 0.000000116 25 6 0.000000683 -0.000000769 0.000000184 26 6 0.000001545 -0.000001203 0.000000122 27 6 0.000001189 -0.000001381 0.000000330 28 6 0.000000167 -0.000001367 0.000000152 29 6 -0.000000679 -0.000000783 0.000000109 30 6 -0.000000456 -0.000000802 -0.000000066 31 6 -0.000000332 -0.000001299 0.000000480 32 1 0.000000830 0.000001391 -0.000000269 33 1 -0.000001521 0.000002922 -0.000000482 34 1 0.000000568 -0.000001228 0.000000205 35 1 -0.000002590 -0.000002233 0.000000175 36 1 -0.000000680 0.000001297 -0.000000157 37 1 0.000002526 -0.000001359 0.000000369 38 1 0.000002313 -0.000001503 0.000000314 39 1 0.000001769 -0.000001819 0.000000430 40 1 -0.000001476 -0.000000585 0.000000050 41 1 -0.000000924 -0.000000217 -0.000000106 42 1 -0.000000720 0.000002401 -0.000000335 43 1 0.000000759 0.000002537 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002922 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000084 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 22 60 DE= 5.46D-12 DEPred=-4.60D-11 R=-1.19D-01 Trust test=-1.19D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00105 0.00230 0.00313 0.01043 0.01105 Eigenvalues --- 0.01320 0.01606 0.01647 0.01711 0.01807 Eigenvalues --- 0.01862 0.01909 0.01994 0.02053 0.02092 Eigenvalues --- 0.02134 0.02147 0.02161 0.02189 0.02204 Eigenvalues --- 0.02216 0.02245 0.02284 0.02397 0.02467 Eigenvalues --- 0.02516 0.02535 0.02600 0.02629 0.03056 Eigenvalues --- 0.03360 0.03465 0.04769 0.05293 0.05816 Eigenvalues --- 0.05948 0.06444 0.06590 0.07327 0.07539 Eigenvalues --- 0.08242 0.08974 0.09217 0.10506 0.12337 Eigenvalues --- 0.13300 0.14160 0.15620 0.15823 0.15975 Eigenvalues --- 0.16001 0.16008 0.16013 0.16084 0.16132 Eigenvalues --- 0.16193 0.17198 0.18172 0.20664 0.21517 Eigenvalues --- 0.22003 0.22190 0.22667 0.22952 0.23673 Eigenvalues --- 0.23804 0.24123 0.24485 0.24624 0.24928 Eigenvalues --- 0.25134 0.25382 0.25985 0.27636 0.27966 Eigenvalues --- 0.29268 0.29801 0.30703 0.31324 0.32811 Eigenvalues --- 0.33348 0.33440 0.34293 0.34824 0.35009 Eigenvalues --- 0.35096 0.35208 0.35302 0.35386 0.35436 Eigenvalues --- 0.35474 0.35594 0.35645 0.35905 0.35958 Eigenvalues --- 0.36125 0.37204 0.37640 0.40414 0.42173 Eigenvalues --- 0.42510 0.43656 0.45795 0.45960 0.46307 Eigenvalues --- 0.46961 0.48042 0.48542 0.49083 0.49262 Eigenvalues --- 0.50728 0.51298 0.51845 0.53309 0.53975 Eigenvalues --- 0.55653 0.56072 0.56907 0.59518 0.61203 Eigenvalues --- 0.64605 0.67606 1.29678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-7.50430241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65069 0.34931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 -0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93484 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 -0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 -0.00000 0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 -0.00000 -0.00000 0.00000 -0.00000 2.58507 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 -0.00000 -0.00000 2.64691 R38 2.64597 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 -0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A1 1.55200 -0.00000 -0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A6 2.09539 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 -0.00000 -0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 -0.00000 -0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 -0.00000 0.00000 0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 -0.00000 -0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 -0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 -0.00000 -0.00000 -0.00000 1.97768 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2.08656 0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 -0.00000 0.00000 -0.00000 0.00000 2.07858 A61 2.10707 0.00000 -0.00000 0.00000 -0.00000 2.10707 A62 2.09901 -0.00000 -0.00000 -0.00000 -0.00000 2.09901 A63 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A64 2.08838 0.00000 -0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 -0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 -0.00000 0.00000 -0.00000 2.09173 A69 2.09423 0.00000 -0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 -0.00000 0.00000 0.00000 2.08972 A71 2.08990 -0.00000 -0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10539 0.00000 -0.00000 0.00000 -0.00000 2.10539 A74 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 -0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 -0.00000 -0.00000 0.00000 0.00000 3.14075 D3 -0.01256 0.00000 -0.00000 -0.00000 -0.00000 -0.01257 D4 3.12432 0.00000 -0.00000 -0.00000 -0.00000 3.12432 D5 -0.87223 0.00000 0.00001 0.00001 0.00001 -0.87221 D6 1.68096 0.00000 0.00001 0.00001 0.00001 1.68098 D7 2.90134 0.00000 0.00000 0.00001 0.00001 2.90136 D8 -0.00777 0.00000 0.00000 0.00000 0.00000 -0.00777 D9 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D10 0.00722 -0.00000 0.00000 0.00000 0.00000 0.00722 D11 -3.12391 -0.00000 -0.00000 -0.00000 -0.00000 -3.12391 D12 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D13 3.13386 -0.00000 -0.00000 -0.00000 -0.00001 3.13385 D14 0.00502 -0.00000 -0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 -0.00000 -0.00000 -0.00000 -0.00000 -3.13665 D16 -0.00471 0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D17 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D18 -3.13769 0.00000 0.00000 0.00001 0.00001 -3.13769 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0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12368 D93 3.13488 0.00000 -0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13672 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 -0.00000 -0.00000 3.12749 D100 -0.00909 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 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 0.000021 0.000004 NO Predicted change in Energy=-2.489607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578339 5.333668 7.261305 2 9 0 -1.127517 7.968430 3.817415 3 9 0 3.875568 9.622284 3.827619 4 8 0 3.099162 5.642119 4.899181 5 1 0 3.278964 5.389134 3.971798 6 7 0 5.299203 7.394298 0.961999 7 7 0 4.424369 5.993438 2.492939 8 7 0 4.969128 7.070874 3.098480 9 7 0 2.035440 7.549764 8.474669 10 7 0 -0.329115 9.373868 15.482038 11 6 0 4.644339 6.235777 1.212876 12 6 0 5.481505 7.894439 2.169875 13 6 0 4.924535 7.192408 4.546625 14 6 0 3.516946 6.947938 5.055012 15 6 0 2.405365 8.022700 4.909238 16 6 0 1.045695 7.535060 4.562284 17 6 0 0.101542 8.395005 4.137217 18 6 0 0.338420 9.827038 4.264436 19 6 0 1.627510 10.192302 4.201385 20 6 0 2.655278 9.363437 4.345397 21 6 0 3.040044 7.600900 6.286248 22 6 0 2.257443 6.937830 7.349623 23 6 0 0.953192 5.546235 8.843941 24 6 0 1.296784 6.773811 9.340237 25 6 0 0.946973 7.315623 10.666764 26 6 0 0.339256 6.516350 11.643370 27 6 0 0.007376 7.041429 12.881999 28 6 0 0.286482 8.384023 13.162361 29 6 0 0.898700 9.190797 12.197739 30 6 0 1.225284 8.656058 10.960522 31 6 0 -0.054519 8.932883 14.447536 32 1 0 4.320331 5.552495 0.441554 33 1 0 5.958818 8.830806 2.419596 34 1 0 0.815543 6.482143 4.667158 35 1 0 -0.478159 10.461969 4.602262 36 1 0 3.661863 8.394637 6.688463 37 1 0 0.371238 4.765991 9.311852 38 1 0 0.130247 5.471114 11.441997 39 1 0 -0.461967 6.420112 13.636373 40 1 0 1.113167 10.229587 12.422706 41 1 0 1.699600 9.270374 10.204452 42 1 0 5.293346 8.179798 4.814262 43 1 0 5.569279 6.427056 4.988200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111165 0.000000 3 F 5.954803 5.269365 0.000000 4 O 2.826247 4.944366 4.194373 0.000000 5 H 3.703519 5.108197 4.277416 0.977941 0.000000 6 N 7.600808 7.055903 3.899031 4.838565 4.142576 7 N 5.592182 6.039725 3.905263 2.769404 1.965747 8 N 5.643088 6.204157 2.870055 2.963214 2.539210 9 N 2.567542 5.645316 5.410774 4.189836 5.146894 10 N 9.356391 11.776083 12.392197 11.733537 12.703620 11 C 6.840881 6.565062 4.346991 4.040896 3.192602 12 C 6.907597 6.811684 2.883157 4.265865 3.791393 13 C 4.692699 6.145022 2.742553 2.420677 2.508012 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667026 3.698146 2.426946 2.479641 2.928761 16 C 3.523429 2.337839 3.592272 2.813086 3.152961 17 C 4.616561 1.339712 3.980620 4.140615 4.377058 18 C 5.541569 2.408988 3.569895 5.053527 5.331738 19 C 5.742112 3.561351 2.349125 4.832892 5.084333 20 C 5.089337 4.066245 1.350631 3.788392 4.040253 21 C 2.868389 4.857858 3.290737 2.400890 3.210244 22 C 1.744223 4.999659 4.714778 2.896899 3.853785 23 C 1.714856 5.955027 7.093514 4.491717 5.401081 24 C 2.544650 6.148652 6.719589 4.924660 5.887827 25 C 3.990479 7.186324 7.789175 6.379463 7.346571 26 C 4.704951 8.093549 9.123502 7.339309 8.292498 27 C 6.080837 9.182266 10.178680 8.674249 9.634576 28 C 6.767276 9.460451 10.077312 9.149281 10.118831 29 C 6.301407 8.708018 8.894202 8.408573 9.369333 30 C 4.984690 7.551986 7.670457 7.023896 7.983274 31 C 8.201371 10.727580 11.344756 10.580449 11.550383 32 H 7.353599 6.849251 5.312856 4.622740 3.684258 33 H 7.406802 7.274183 2.636077 4.949110 4.629909 34 H 2.937763 2.589710 4.464199 2.444257 2.783278 35 H 6.131815 2.693583 4.501120 6.009687 6.344061 36 H 3.746832 5.600245 3.120451 3.330844 4.069389 37 H 2.446241 6.533814 8.120389 5.261258 6.112229 38 H 4.426517 8.121134 9.446608 7.186943 8.107097 39 H 6.781202 9.962539 11.192845 9.467072 10.414485 40 H 7.129269 9.175214 9.048491 9.032855 9.976899 41 H 4.916754 7.105061 6.747049 6.577910 7.510285 42 H 5.281074 6.501220 2.250405 3.355811 3.543344 43 H 4.721239 6.970915 3.798037 2.593362 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192467 6.626479 6.143230 0.000000 10 N 15.698031 14.238666 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827295 15.433465 12 C 1.319978 2.199025 1.342794 7.193370 14.600194 13 C 3.609803 2.430086 1.453920 4.889182 12.326511 14 C 4.486472 2.880748 2.439665 3.775064 11.375420 15 C 4.934560 3.746036 3.279894 3.615634 11.003959 16 C 5.574423 4.251380 4.213255 4.035662 11.158510 17 C 6.172447 5.211335 5.150310 4.823679 11.395113 18 C 6.436900 5.876195 5.513561 5.078574 11.246579 19 C 5.639484 5.326506 4.703842 5.040870 11.478299 20 C 4.723900 4.232987 3.487772 4.552416 11.529591 21 C 5.787410 4.346204 3.763530 2.408533 9.952748 22 C 7.089598 5.401373 5.044121 1.299799 8.874725 23 C 9.188480 7.251503 7.173744 2.306892 7.769132 24 C 9.305871 7.568109 7.248027 1.377289 6.864806 25 C 10.636285 8.980639 8.574180 2.458631 5.389957 26 C 11.809469 10.034540 9.734391 3.739740 4.831925 27 C 13.046622 11.337579 10.969827 4.878116 3.509088 28 C 13.227084 11.690747 11.177354 5.072406 2.596084 29 C 12.199741 10.809098 10.191123 4.224503 3.511077 30 C 10.870112 9.435235 8.851039 2.838963 4.834822 31 C 14.590726 13.100121 12.550107 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587243 16.199889 33 H 2.150171 3.226541 2.130195 7.327883 14.507254 34 H 5.887566 4.241426 4.478798 4.138249 11.253175 35 H 7.485989 6.960732 6.590434 5.458448 10.935067 36 H 6.039367 4.893833 4.043423 2.559217 9.706377 37 H 10.045540 8.026959 8.065920 3.349602 7.732672 38 H 11.842597 9.939717 9.776927 4.093359 5.635994 39 H 13.956356 12.175158 11.872973 5.844343 3.485513 40 H 12.526355 11.292002 10.572942 4.859943 3.488831 41 H 10.094540 8.810795 8.125420 2.462811 5.655025 42 H 3.931537 3.305122 2.068512 4.940593 12.117726 43 H 4.149553 2.779419 2.084640 5.089593 12.393361 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066964 3.616541 1.516420 0.000000 15 C 4.676451 4.121067 2.677142 1.553054 0.000000 16 C 5.084969 5.052641 3.893977 2.587388 1.485555 17 C 5.818165 5.750217 4.987496 3.821169 2.458094 18 C 6.383582 5.879919 5.296542 4.360878 2.818451 19 C 5.804011 4.925493 4.470898 3.850266 2.411077 20 C 4.852970 3.857254 3.146965 2.660952 1.475788 21 C 5.493308 4.794937 2.597010 1.473003 1.573814 22 C 6.621919 6.175715 3.877498 2.617573 2.674753 23 C 8.504892 8.400168 6.078518 4.784725 4.870685 24 C 8.806226 8.377457 6.026153 4.829347 4.735232 25 C 10.208457 9.648529 7.300157 6.183180 5.981301 26 C 11.287501 10.866874 8.476181 7.327377 7.203224 27 C 12.582486 12.059988 9.678828 8.578319 8.383207 28 C 12.899460 12.168101 9.857098 8.844622 8.528438 29 C 11.976192 11.101382 8.873582 7.931216 7.533707 30 C 10.609633 9.796477 7.547504 6.560826 6.197723 31 C 14.300695 13.508029 11.218212 10.242796 9.892350 32 H 1.080182 3.133708 4.461612 4.886378 5.452450 33 H 3.149318 1.080264 2.877211 4.056273 4.413432 34 H 5.162600 5.477426 4.171669 2.768569 2.226983 35 H 7.455778 6.930101 6.315237 5.339874 3.789324 36 H 5.967244 4.896828 2.761733 2.186802 2.209698 37 H 9.274323 9.322544 7.023346 5.725125 5.841817 38 H 11.206992 10.976370 8.572877 7.378640 7.373174 39 H 13.433229 12.999195 10.594073 9.473653 9.324847 40 H 12.412896 11.386651 9.261946 8.416074 7.936771 41 H 9.936232 8.986123 6.835873 5.934070 5.485807 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891680 3.178659 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637009 3.726088 4.042547 3.613485 2.649809 22 C 3.097463 4.134105 4.642041 4.571631 3.881652 23 C 4.721925 5.567231 6.298816 6.602574 6.140442 24 C 4.844728 5.579274 6.000367 6.180879 5.787927 25 C 6.109221 6.671942 6.904154 7.109117 6.860870 26 C 7.188784 7.741330 8.087603 8.399725 8.168860 27 C 8.398776 8.849421 9.062648 9.375815 9.234538 28 C 8.675164 9.027045 9.014324 9.239444 9.182009 29 C 7.814298 8.138843 7.978471 8.091716 8.048270 30 C 6.498180 6.920147 6.855311 6.943182 6.804789 31 C 10.044032 10.325519 10.229830 10.459396 10.468122 32 H 5.624431 6.287764 6.981531 6.550987 5.704005 33 H 5.514422 6.119463 5.998732 4.877364 3.860801 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479059 4.380039 4.355795 3.681814 2.727957 37 H 5.539046 6.326083 7.147844 7.559097 7.142760 38 H 7.240744 7.868277 8.398499 8.772564 8.478661 39 H 9.265811 9.718627 10.004047 10.373733 10.232430 40 H 8.309710 8.546251 8.204855 8.237480 8.268691 41 H 5.939105 6.334935 6.119352 6.073876 5.937214 42 H 4.303686 5.240184 5.250428 4.226600 2.929204 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721584 3.025697 2.507502 1.400684 27 C 7.281073 5.973334 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210210 4.268737 2.793874 29 C 6.485280 5.516002 4.953156 3.763723 2.421258 30 C 5.124018 4.129922 3.771597 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232346 32 H 6.324204 7.341395 9.051949 9.477343 10.910687 33 H 4.998291 6.448930 8.781623 8.594246 9.768836 34 H 2.970097 3.079341 4.282568 4.706839 6.058650 35 H 4.837280 5.239376 6.648688 6.261097 6.979160 36 H 1.085567 2.128806 4.482898 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291634 4.839809 2.726312 2.734086 2.161074 39 H 8.226949 6.869240 5.072843 4.655652 3.406704 40 H 6.948307 6.154772 5.896349 4.634406 3.406192 41 H 4.465003 3.728539 4.034516 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199496 7.340949 43 H 3.075689 4.099447 6.078720 6.108574 7.375727 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927224 13.250781 13.642156 12.773124 11.395619 33 H 11.046004 12.168953 12.156562 11.015738 9.766489 34 H 6.992536 8.273424 8.721555 8.003335 6.670849 35 H 8.112538 8.971616 8.841822 7.823228 6.825724 36 H 6.254501 7.317536 7.301004 6.214585 4.925013 37 H 2.915606 4.249231 5.284293 5.308999 4.310467 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405551 3.873815 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599231 9.712144 9.736587 8.651633 7.385964 43 H 8.464775 9.675964 9.927465 9.023859 7.714103 31 32 33 34 35 31 C 0.000000 32 H 15.057685 0.000000 33 H 13.447750 4.164686 0.000000 34 H 10.120224 5.568081 6.084491 0.000000 35 H 9.972311 8.027449 6.989950 4.185319 0.000000 36 H 8.620001 6.894580 4.867183 3.980559 5.076010 37 H 6.627179 9.741464 9.759455 4.971495 7.439481 38 H 4.588163 11.771712 11.254488 6.884058 8.488861 39 H 2.671707 14.061522 13.147396 9.059950 9.897072 40 H 2.672988 13.255532 11.202640 8.618611 7.984089 41 H 4.603759 10.770564 8.884714 6.262381 6.127566 42 H 11.043855 5.193271 2.569259 4.791074 6.209952 43 H 11.286510 4.795489 3.539418 4.764883 7.280177 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604195 2.256722 0.000000 39 H 8.317342 4.704448 2.463047 0.000000 40 H 6.537923 6.330778 4.956913 4.297224 0.000000 41 H 4.120627 4.780245 4.292873 4.957262 2.486895 42 H 2.494097 7.490629 8.827311 10.679408 8.919862 43 H 3.224982 6.962236 8.494021 10.543570 9.465097 41 42 43 41 H 0.000000 42 H 6.569513 0.000000 43 H 7.090004 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253065 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4349177872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000035 0.000027 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2150 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3014. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2627 619. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001864 -0.000000420 0.000000197 2 9 -0.000000607 -0.000002782 0.000000398 3 9 -0.000001803 0.000001241 -0.000000383 4 8 0.000001308 0.000000665 0.000000109 5 1 0.000001425 0.000000777 -0.000000144 6 7 -0.000000527 0.000002177 -0.000000186 7 7 0.000000593 0.000001498 -0.000000205 8 7 0.000000003 0.000002192 -0.000000294 9 7 0.000000227 0.000000069 0.000000053 10 7 -0.000000401 -0.000001636 0.000000223 11 6 0.000000459 0.000001888 -0.000000390 12 6 -0.000000807 0.000002508 -0.000000625 13 6 -0.000000048 0.000002120 -0.000000227 14 6 0.000000297 0.000000999 -0.000000117 15 6 -0.000000465 -0.000000040 0.000000084 16 6 -0.000000339 -0.000001039 0.000000074 17 6 -0.000001080 -0.000001581 0.000000169 18 6 -0.000001900 -0.000001499 0.000000168 19 6 -0.000002765 -0.000000797 -0.000000004 20 6 -0.000001900 0.000000540 -0.000000151 21 6 -0.000000040 0.000000679 -0.000000185 22 6 0.000000555 0.000000035 -0.000000102 23 6 0.000001880 -0.000000897 0.000000267 24 6 0.000000883 -0.000000739 0.000000145 25 6 0.000000676 -0.000000837 0.000000171 26 6 0.000001410 -0.000001280 0.000000343 27 6 0.000001200 -0.000001407 0.000000274 28 6 0.000000105 -0.000001221 0.000000237 29 6 -0.000000691 -0.000000845 0.000000153 30 6 -0.000000366 -0.000000498 0.000000115 31 6 -0.000000111 -0.000001528 0.000000066 32 1 0.000000852 0.000001462 -0.000000137 33 1 -0.000001548 0.000002820 -0.000000509 34 1 0.000000621 -0.000001249 0.000000211 35 1 -0.000002539 -0.000002279 0.000000209 36 1 -0.000000655 0.000001227 -0.000000212 37 1 0.000002586 -0.000001319 0.000000331 38 1 0.000002257 -0.000001436 0.000000327 39 1 0.000001756 -0.000001823 0.000000341 40 1 -0.000001440 -0.000000625 0.000000000 41 1 -0.000000936 -0.000000227 -0.000000019 42 1 -0.000000708 0.000002463 -0.000000420 43 1 0.000000720 0.000002642 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002820 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000050 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 61 DE= -4.37D-11 DEPred=-2.49D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00120 0.00218 0.00332 0.01018 0.01088 Eigenvalues --- 0.01296 0.01601 0.01645 0.01690 0.01808 Eigenvalues --- 0.01865 0.01909 0.01992 0.02046 0.02092 Eigenvalues --- 0.02132 0.02146 0.02160 0.02190 0.02204 Eigenvalues --- 0.02217 0.02243 0.02290 0.02393 0.02466 Eigenvalues --- 0.02516 0.02520 0.02604 0.02628 0.03053 Eigenvalues --- 0.03331 0.03452 0.04798 0.05280 0.05821 Eigenvalues --- 0.05906 0.06422 0.06499 0.07193 0.07507 Eigenvalues --- 0.08244 0.08749 0.09212 0.10134 0.12157 Eigenvalues --- 0.13102 0.14078 0.15686 0.15836 0.15976 Eigenvalues --- 0.16001 0.16008 0.16013 0.16057 0.16120 Eigenvalues --- 0.16182 0.17099 0.18115 0.20668 0.21487 Eigenvalues --- 0.22004 0.22220 0.22814 0.22978 0.23764 Eigenvalues --- 0.23847 0.24222 0.24500 0.24575 0.24963 Eigenvalues --- 0.25343 0.25383 0.25984 0.27366 0.27788 Eigenvalues --- 0.29217 0.29818 0.30339 0.31285 0.32963 Eigenvalues --- 0.33354 0.33508 0.34291 0.34832 0.35024 Eigenvalues --- 0.35114 0.35195 0.35290 0.35386 0.35435 Eigenvalues --- 0.35481 0.35556 0.35637 0.35894 0.35940 Eigenvalues --- 0.36155 0.37246 0.37646 0.40465 0.42137 Eigenvalues --- 0.42512 0.43696 0.45533 0.45814 0.46124 Eigenvalues --- 0.46699 0.48037 0.48339 0.48641 0.49318 Eigenvalues --- 0.50475 0.51448 0.52026 0.53275 0.53983 Eigenvalues --- 0.55420 0.55944 0.56885 0.59589 0.61155 Eigenvalues --- 0.64651 0.67848 1.29728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.29553064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19683713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09539 A7 2.27737 0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 -0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 -0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 -0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 -0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A26 2.03739 0.00000 0.00000 0.00000 0.00000 2.03739 A27 2.14523 0.00000 0.00000 0.00000 0.00000 2.14523 A28 1.94333 -0.00000 0.00000 -0.00000 -0.00000 1.94333 A29 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10538 0.00000 0.00000 -0.00000 -0.00000 2.10537 A31 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 -0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A36 2.07867 -0.00000 0.00000 -0.00000 -0.00000 2.07867 A37 2.00400 0.00000 0.00000 -0.00000 -0.00000 2.00399 A38 2.06984 -0.00000 0.00000 0.00000 0.00000 2.06984 A39 2.18573 0.00000 0.00000 0.00000 0.00000 2.18573 A40 2.17565 0.00000 0.00000 0.00000 0.00000 2.17566 A41 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06415 A42 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A43 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A44 2.18236 -0.00000 0.00000 0.00000 0.00000 2.18236 A45 2.03573 0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 -0.00000 -0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A49 1.99360 -0.00000 0.00000 -0.00000 -0.00000 1.99359 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A52 1.93317 -0.00000 0.00000 -0.00000 -0.00000 1.93317 A53 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A54 2.24781 -0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 0.00000 0.00000 0.00000 0.00000 1.99575 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 -0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A62 2.09901 -0.00000 0.00000 -0.00000 -0.00000 2.09901 A63 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A68 2.09173 -0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A74 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A75 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 D1 0.01120 -0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01256 D4 3.12432 0.00000 0.00000 0.00000 0.00000 3.12432 D5 -0.87221 -0.00000 0.00000 -0.00001 -0.00001 -0.87222 D6 1.68098 0.00000 0.00000 -0.00001 -0.00001 1.68097 D7 2.90136 -0.00000 0.00000 -0.00001 -0.00001 2.90135 D8 -0.00777 -0.00000 0.00000 -0.00000 -0.00000 -0.00777 D9 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D10 0.00722 0.00000 0.00000 -0.00000 -0.00000 0.00722 D11 -3.12391 -0.00000 0.00000 0.00000 0.00000 -3.12391 D12 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D13 3.13385 0.00000 0.00000 0.00001 0.00001 3.13386 D14 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D15 -3.13665 -0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 -0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D18 -3.13769 -0.00000 0.00000 -0.00001 -0.00001 -3.13769 D19 -0.00604 -0.00000 0.00000 -0.00001 -0.00001 -0.00605 D20 -0.86289 0.00000 0.00000 0.00002 0.00002 -0.86288 D21 -3.01219 -0.00000 0.00000 0.00002 0.00002 -3.01217 D22 1.19222 0.00000 0.00000 0.00002 0.00002 1.19224 D23 2.26931 0.00000 0.00000 0.00002 0.00002 2.26934 D24 0.12002 0.00000 0.00000 0.00002 0.00002 0.12004 D25 -1.95876 0.00000 0.00000 0.00002 0.00002 -1.95873 D26 -0.00649 -0.00000 0.00000 0.00000 0.00000 -0.00649 D27 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D28 -0.00362 0.00000 0.00000 0.00000 0.00000 -0.00362 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.18935 -0.00000 0.00000 -0.00000 -0.00000 1.18935 D31 -1.32371 -0.00000 0.00000 -0.00000 -0.00000 -1.32371 D32 -2.62643 -0.00000 0.00000 -0.00000 -0.00000 -2.62643 D33 -2.98732 0.00000 0.00000 -0.00000 -0.00000 -2.98732 D34 0.78280 0.00000 0.00000 -0.00000 -0.00000 0.78280 D35 -0.51991 0.00000 0.00000 -0.00000 -0.00000 -0.51991 D36 -0.88286 0.00000 0.00000 -0.00000 -0.00000 -0.88286 D37 2.88726 -0.00000 0.00000 -0.00000 -0.00000 2.88726 D38 1.58455 -0.00000 0.00000 -0.00000 -0.00000 1.58455 D39 -0.04596 -0.00000 0.00000 0.00000 0.00000 -0.04596 D40 -2.56341 -0.00000 0.00000 -0.00000 -0.00000 -2.56342 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 -0.00000 -0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38611 0.00000 0.00000 -0.00000 -0.00000 -2.38611 D46 0.20133 0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 -0.00000 0.00000 -0.00002 -0.00002 -2.89083 D48 0.26532 -0.00000 0.00000 -0.00001 -0.00001 0.26531 D49 -0.30398 -0.00000 0.00000 -0.00001 -0.00001 -0.30399 D50 2.85216 -0.00000 0.00000 -0.00001 -0.00001 2.85215 D51 2.26905 -0.00000 0.00000 -0.00002 -0.00002 2.26903 D52 -0.85800 -0.00000 0.00000 -0.00002 -0.00002 -0.85801 D53 0.10421 0.00000 0.00000 0.00002 0.00002 0.10423 D54 3.08565 0.00000 0.00000 0.00002 0.00002 3.08566 D55 -2.44256 0.00000 0.00000 0.00001 0.00001 -2.44254 D56 0.53889 0.00000 0.00000 0.00001 0.00001 0.53890 D57 1.27786 0.00000 0.00000 0.00002 0.00002 1.27788 D58 -2.02389 0.00000 0.00000 0.00002 0.00002 -2.02387 D59 -0.19088 -0.00000 0.00000 0.00001 0.00001 -0.19088 D60 -2.54820 0.00000 0.00000 0.00001 0.00001 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20459 D65 -0.01794 -0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82166 D68 0.53948 0.00000 0.00000 0.00001 0.00001 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71971 -0.00000 0.00000 -0.00001 -0.00001 2.71970 D74 -0.25449 -0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 0.00000 0.00000 -0.00000 -0.00000 -0.14572 D76 2.98317 0.00000 0.00000 0.00000 0.00000 2.98317 D77 1.17053 0.00000 0.00000 -0.00000 -0.00000 1.17053 D78 -1.98377 0.00000 0.00000 -0.00000 -0.00000 -1.98377 D79 -2.75770 0.00000 0.00000 -0.00000 -0.00000 -2.75770 D80 0.37119 0.00000 0.00000 -0.00000 -0.00000 0.37119 D81 0.01200 -0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D84 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D85 -3.00629 -0.00000 0.00000 -0.00000 -0.00000 -3.00630 D86 0.13598 -0.00000 0.00000 -0.00000 -0.00000 0.13598 D87 0.14401 -0.00000 0.00000 -0.00000 -0.00000 0.14401 D88 -2.99690 -0.00000 0.00000 -0.00000 -0.00000 -2.99690 D89 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01859 0.00000 0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 -0.00000 0.00000 -0.00000 -0.00000 -3.12368 D93 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12749 0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 -0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 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 0.000012 0.000004 NO Predicted change in Energy=-8.000125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578340 5.333668 7.261303 2 9 0 -1.127529 7.968431 3.817441 3 9 0 3.875553 9.622280 3.827594 4 8 0 3.099166 5.642117 4.899180 5 1 0 3.278962 5.389135 3.971795 6 7 0 5.299227 7.394290 0.961998 7 7 0 4.424361 5.993446 2.492933 8 7 0 4.969130 7.070875 3.098477 9 7 0 2.035440 7.549764 8.474666 10 7 0 -0.329119 9.373873 15.482031 11 6 0 4.644345 6.235779 1.212872 12 6 0 5.481526 7.894431 2.169875 13 6 0 4.924534 7.192412 4.546622 14 6 0 3.516946 6.947938 5.055008 15 6 0 2.405364 8.022695 4.909234 16 6 0 1.045691 7.535056 4.562285 17 6 0 0.101534 8.395004 4.137236 18 6 0 0.338412 9.827036 4.264467 19 6 0 1.627501 10.192298 4.201401 20 6 0 2.655272 9.363435 4.345393 21 6 0 3.040044 7.600900 6.286245 22 6 0 2.257443 6.937829 7.349620 23 6 0 0.953193 5.546235 8.843940 24 6 0 1.296784 6.773811 9.340235 25 6 0 0.946973 7.315624 10.666761 26 6 0 0.339252 6.516352 11.643366 27 6 0 0.007371 7.041432 12.881994 28 6 0 0.286480 8.384026 13.162356 29 6 0 0.898702 9.190798 12.197736 30 6 0 1.225286 8.656058 10.960520 31 6 0 -0.054521 8.932886 14.447530 32 1 0 4.320334 5.552500 0.441549 33 1 0 5.958851 8.830792 2.419597 34 1 0 0.815543 6.482137 4.667150 35 1 0 -0.478161 10.461964 4.602311 36 1 0 3.661861 8.394639 6.688459 37 1 0 0.371240 4.765990 9.311850 38 1 0 0.130240 5.471117 11.441993 39 1 0 -0.461975 6.420116 13.636367 40 1 0 1.113172 10.229587 12.422703 41 1 0 1.699606 9.270372 10.204450 42 1 0 5.293340 8.179805 4.814257 43 1 0 5.569281 6.427064 4.988200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111153 0.000000 3 F 5.954808 5.269359 0.000000 4 O 2.826248 4.944375 4.194373 0.000000 5 H 3.703518 5.108204 4.277410 0.977941 0.000000 6 N 7.600816 7.055947 3.899029 4.838572 4.142584 7 N 5.592181 6.039732 3.905245 2.769403 1.965748 8 N 5.643090 6.204173 2.870050 2.963216 2.539214 9 N 2.567542 5.645299 5.410787 4.189836 5.146893 10 N 9.356390 11.776052 12.392211 11.733537 12.703618 11 C 6.840885 6.565088 4.346976 4.040901 3.192606 12 C 6.907605 6.811722 2.883165 4.265872 3.791400 13 C 4.692700 6.145028 2.742557 2.420677 2.508016 14 C 3.351387 4.913667 2.964330 1.379851 1.913074 15 C 3.667024 3.698146 2.426947 2.479640 2.928755 16 C 3.523425 2.337839 3.592268 2.813090 3.152959 17 C 4.616550 1.339712 3.980616 4.140622 4.377062 18 C 5.541553 2.408989 3.569895 5.053531 5.331740 19 C 5.742100 3.561348 2.349126 4.832892 5.084331 20 C 5.089335 4.066245 1.350630 3.788393 4.040250 21 C 2.868389 4.857853 3.290747 2.400890 3.210243 22 C 1.744223 4.999646 4.714788 2.896899 3.853784 23 C 1.714856 5.955009 7.093522 4.491717 5.401080 24 C 2.544650 6.148631 6.719601 4.924660 5.887826 25 C 3.990479 7.186299 7.789188 6.379463 7.346570 26 C 4.704951 8.093521 9.123514 7.339309 8.292497 27 C 6.080837 9.182236 10.178692 8.674249 9.634575 28 C 6.767276 9.460422 10.077326 9.149281 10.118830 29 C 6.301407 8.707993 8.894217 8.408573 9.369332 30 C 4.984689 7.551963 7.670471 7.023895 7.983272 31 C 8.201371 10.727550 11.344770 10.580449 11.550381 32 H 7.353602 6.849275 5.312837 4.622744 3.684262 33 H 7.406812 7.274229 2.636103 4.949118 4.629917 34 H 2.937766 2.589711 4.464193 2.444260 2.783272 35 H 6.131791 2.693586 4.501120 6.009686 6.344061 36 H 3.746832 5.600237 3.120468 3.330844 4.069389 37 H 2.446241 6.533795 8.120396 5.261258 6.112229 38 H 4.426517 8.121106 9.446618 7.186944 8.107097 39 H 6.781202 9.962508 11.192857 9.467072 10.414484 40 H 7.129268 9.175190 9.048507 9.032854 9.976897 41 H 4.916754 7.105043 6.747065 6.577910 7.510283 42 H 5.281075 6.501221 2.250412 3.355811 3.543346 43 H 4.721242 6.970922 3.798042 2.593363 2.712184 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192475 6.626476 6.143230 0.000000 10 N 15.698038 14.238663 13.664833 7.617197 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433466 12 C 1.319978 2.199025 1.342794 7.193378 14.600200 13 C 3.609803 2.430088 1.453920 4.889181 12.326509 14 C 4.486479 2.880744 2.439666 3.775064 11.375420 15 C 4.934573 3.746026 3.279894 3.615634 11.003959 16 C 5.574446 4.251374 4.213261 4.035659 11.158504 17 C 6.172486 5.211338 5.150324 4.823663 11.395088 18 C 6.436943 5.876199 5.513575 5.078548 11.246542 19 C 5.639517 5.326504 4.703850 5.040853 11.478275 20 C 4.723917 4.232978 3.487774 4.552416 11.529589 21 C 5.787418 4.346200 3.763531 2.408532 9.952747 22 C 7.089606 5.401370 5.044122 1.299799 8.874724 23 C 9.188489 7.251502 7.173745 2.306892 7.769131 24 C 9.305880 7.568107 7.248028 1.377289 6.864805 25 C 10.636293 8.980637 8.574181 2.458631 5.389956 26 C 11.809477 10.034539 9.734393 3.739740 4.831924 27 C 13.046630 11.337577 10.969829 4.878116 3.509088 28 C 13.227091 11.690744 11.177354 5.072405 2.596084 29 C 12.199749 10.809094 10.191122 4.224502 3.511076 30 C 10.870119 9.435232 8.851039 2.838962 4.834822 31 C 14.590733 13.100117 12.550107 6.477351 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199889 33 H 2.150171 3.226541 2.130195 7.327895 14.507263 34 H 5.887581 4.241416 4.478799 4.138254 11.253179 35 H 7.486035 6.960736 6.590446 5.458409 10.935011 36 H 6.039373 4.893830 4.043424 2.559217 9.706375 37 H 10.045549 8.026958 8.065922 3.349602 7.732672 38 H 11.842606 9.939717 9.776929 4.093359 5.635994 39 H 13.956364 12.175157 11.872975 5.844344 3.485513 40 H 12.526362 11.291997 10.572941 4.859942 3.488830 41 H 10.094547 8.810790 8.125419 2.462810 5.655024 42 H 3.931535 3.305122 2.068511 4.940593 12.117725 43 H 4.149549 2.779428 2.084641 5.089590 12.393357 11 12 13 14 15 11 C 0.000000 12 C 2.089941 0.000000 13 C 3.479589 2.540078 0.000000 14 C 4.066966 3.616548 1.516420 0.000000 15 C 4.676452 4.121082 2.677140 1.553051 0.000000 16 C 5.084977 5.052663 3.893979 2.587390 1.485556 17 C 5.818186 5.750252 4.987500 3.821171 2.458095 18 C 6.383605 5.879957 5.296543 4.360876 2.818450 19 C 5.804024 4.925525 4.470897 3.850263 2.411074 20 C 4.852971 3.857273 3.146964 2.660951 1.475789 21 C 5.493310 4.794945 2.597009 1.473003 1.573813 22 C 6.621922 6.175723 3.877497 2.617573 2.674752 23 C 8.504896 8.400176 6.078519 4.784726 4.870684 24 C 8.806229 8.377464 6.026153 4.829348 4.735232 25 C 10.208459 9.648537 7.300156 6.183181 5.981302 26 C 11.287505 10.866882 8.476182 7.327378 7.203223 27 C 12.582489 12.059995 9.678829 8.578320 8.383207 28 C 12.899462 12.168108 9.857097 8.844622 8.528438 29 C 11.976194 11.101389 8.873580 7.931215 7.533708 30 C 10.609635 9.796483 7.547502 6.560826 6.197724 31 C 14.300696 13.508036 11.218210 10.242796 9.892349 32 H 1.080182 3.133707 4.461613 4.886378 5.452448 33 H 3.149318 1.080264 2.877209 4.056283 4.413455 34 H 5.162602 5.477441 4.171670 2.768571 2.226984 35 H 7.455803 6.930140 6.315234 5.339869 3.789320 36 H 5.967245 4.896835 2.761732 2.186803 2.209699 37 H 9.274328 9.322552 7.023348 5.725125 5.841816 38 H 11.206996 10.976378 8.572879 7.378641 7.373173 39 H 13.433232 12.999202 10.594074 9.473654 9.324846 40 H 12.412897 11.386657 9.261943 8.416073 7.936772 41 H 9.936233 8.986130 6.835869 5.934069 5.485809 42 H 4.143719 2.666385 1.087470 2.175094 2.893805 43 H 3.891683 3.178651 1.093822 2.118455 3.544382 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457057 0.000000 19 C 2.744025 2.358593 1.341322 0.000000 20 C 2.445559 2.739118 2.364174 1.328180 0.000000 21 C 2.637009 3.726082 4.042535 3.613475 2.649808 22 C 3.097460 4.134092 4.642022 4.571617 3.881650 23 C 4.721921 5.567214 6.298793 6.602558 6.140441 24 C 4.844724 5.579255 6.000340 6.180861 5.787926 25 C 6.109217 6.671921 6.904123 7.109097 6.860868 26 C 7.188778 7.741307 8.087570 8.399703 8.168858 27 C 8.398770 8.849397 9.062614 9.375793 9.234535 28 C 8.675159 9.027022 9.014290 9.239421 9.182007 29 C 7.814295 8.138822 7.978439 8.091695 8.048269 30 C 6.498177 6.920128 6.855280 6.943162 6.804788 31 C 10.044027 10.325495 10.229794 10.459373 10.468120 32 H 5.624436 6.287782 6.981551 6.550997 5.704003 33 H 5.514452 6.119506 5.998781 4.877409 3.860833 34 H 1.082869 2.109427 3.402670 3.826421 3.433659 35 H 3.300079 2.196512 1.088147 2.160385 3.330342 36 H 3.479058 4.380031 4.355780 3.681801 2.727957 37 H 5.539042 6.326067 7.147821 7.559081 7.142758 38 H 7.240738 7.868254 8.398467 8.772543 8.478659 39 H 9.265804 9.718602 10.004012 10.373710 10.232427 40 H 8.309707 8.546232 8.204823 8.237460 8.268690 41 H 5.939104 6.334919 6.119324 6.073858 5.937214 42 H 4.303685 5.240183 5.250423 4.226594 2.929200 43 H 4.676742 5.873090 6.280572 5.507601 4.186516 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721584 3.025697 2.507502 1.400684 27 C 7.281073 5.973335 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210210 4.268737 2.793873 29 C 6.485279 5.516002 4.953157 3.763723 2.421258 30 C 5.124017 4.129922 3.771597 2.484610 1.400184 31 C 8.829332 7.726951 6.624585 5.707197 4.232345 32 H 6.324204 7.341397 9.051953 9.477345 10.910689 33 H 4.998303 6.448942 8.781634 8.594257 9.768847 34 H 2.970102 3.079347 4.282573 4.706844 6.058655 35 H 4.837261 5.239348 6.648653 6.261056 6.979113 36 H 1.085567 2.128806 4.482899 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291635 4.839809 2.726312 2.734086 2.161074 39 H 8.226949 6.869240 5.072843 4.655651 3.406704 40 H 6.948306 6.154771 5.896349 4.634406 3.406192 41 H 4.465002 3.728538 4.034517 2.672443 2.145048 42 H 2.753039 4.145749 6.481582 6.199496 7.340948 43 H 3.075687 4.099446 6.078722 6.108573 7.375726 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438472 2.456975 3.724753 32 H 11.927227 13.250783 13.642157 12.773125 11.395619 33 H 11.046015 12.168964 12.156573 11.015748 9.766500 34 H 6.992540 8.273428 8.721560 8.003342 6.670856 35 H 8.112489 8.971563 8.841769 7.823177 6.825676 36 H 6.254502 7.317536 7.301003 6.214583 4.925011 37 H 2.915606 4.249231 5.284294 5.308999 4.310467 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150181 1.084158 2.154486 3.405551 3.873815 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599233 9.712144 9.736586 8.651631 7.385961 43 H 8.464775 9.675964 9.927463 9.023854 7.714098 31 32 33 34 35 31 C 0.000000 32 H 15.057685 0.000000 33 H 13.447760 4.164686 0.000000 34 H 10.120228 5.568078 6.084513 0.000000 35 H 9.972256 8.027473 6.989999 4.185320 0.000000 36 H 8.619999 6.894580 4.867194 3.980563 5.075986 37 H 6.627179 9.741468 9.759465 4.971499 7.439446 38 H 4.588163 11.771715 11.254499 6.884061 8.488814 39 H 2.671707 14.061525 13.147406 9.059953 9.897019 40 H 2.672988 13.255531 11.202650 8.618618 7.984039 41 H 4.603758 10.770563 8.884725 6.262389 6.127522 42 H 11.043854 5.193269 2.569257 4.791074 6.209943 43 H 11.286506 4.795495 3.539405 4.764886 7.280170 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604196 2.256722 0.000000 39 H 8.317343 4.704448 2.463047 0.000000 40 H 6.537921 6.330779 4.956913 4.297224 0.000000 41 H 4.120624 4.780246 4.292873 4.957262 2.486895 42 H 2.494096 7.490630 8.827314 10.679410 8.919858 43 H 3.224978 6.962237 8.494024 10.543572 9.465090 41 42 43 41 H 0.000000 42 H 6.569509 0.000000 43 H 7.089997 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253065 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4350002366 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000005 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2106 374. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3230 3106. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001896 -0.000000482 0.000000127 2 9 -0.000000681 -0.000002757 0.000000372 3 9 -0.000002122 0.000001271 -0.000000251 4 8 0.000001325 0.000000709 -0.000000230 5 1 0.000001410 0.000000760 0.000000092 6 7 -0.000000651 0.000002331 -0.000000556 7 7 0.000000938 0.000001715 -0.000000251 8 7 -0.000000031 0.000002083 -0.000000190 9 7 0.000000216 -0.000000097 0.000000012 10 7 -0.000000384 -0.000001640 0.000000268 11 6 0.000000324 0.000001617 -0.000000131 12 6 -0.000000902 0.000002431 -0.000000264 13 6 0.000000121 0.000002152 -0.000000477 14 6 0.000000308 0.000000800 -0.000000138 15 6 -0.000000718 0.000000420 -0.000000155 16 6 -0.000000144 -0.000000990 0.000000241 17 6 -0.000001017 -0.000002001 0.000000267 18 6 -0.000002324 -0.000001691 0.000000037 19 6 -0.000001965 -0.000000293 -0.000000107 20 6 -0.000001787 0.000000032 -0.000000068 21 6 -0.000000087 0.000000693 -0.000000094 22 6 0.000000512 0.000000092 0.000000138 23 6 0.000001869 -0.000000866 0.000000168 24 6 0.000001021 -0.000000461 0.000000152 25 6 0.000000692 -0.000000817 0.000000130 26 6 0.000001468 -0.000001250 0.000000189 27 6 0.000001174 -0.000001591 0.000000302 28 6 0.000000131 -0.000001252 0.000000195 29 6 -0.000000621 -0.000000724 -0.000000030 30 6 -0.000000366 -0.000000650 0.000000025 31 6 -0.000000224 -0.000001406 0.000000326 32 1 0.000000851 0.000001441 -0.000000202 33 1 -0.000001535 0.000002932 -0.000000493 34 1 0.000000604 -0.000001102 0.000000223 35 1 -0.000002684 -0.000002173 0.000000182 36 1 -0.000000682 0.000001181 -0.000000203 37 1 0.000002559 -0.000001360 0.000000354 38 1 0.000002274 -0.000001446 0.000000356 39 1 0.000001777 -0.000001835 0.000000405 40 1 -0.000001475 -0.000000591 0.000000026 41 1 -0.000000989 -0.000000241 -0.000000013 42 1 -0.000000764 0.000002386 -0.000000374 43 1 0.000000682 0.000002670 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002932 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 0.000000335 RMS 0.000000070 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 22 62 DE= 2.55D-11 DEPred=-8.00D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00111 0.00204 0.00334 0.01040 0.01104 Eigenvalues --- 0.01322 0.01613 0.01649 0.01705 0.01804 Eigenvalues --- 0.01862 0.01897 0.01997 0.02047 0.02092 Eigenvalues --- 0.02133 0.02147 0.02161 0.02190 0.02204 Eigenvalues --- 0.02216 0.02241 0.02292 0.02391 0.02459 Eigenvalues --- 0.02509 0.02521 0.02621 0.02635 0.03084 Eigenvalues --- 0.03382 0.03463 0.04745 0.05300 0.05817 Eigenvalues --- 0.05919 0.06419 0.06608 0.07275 0.07589 Eigenvalues --- 0.08227 0.08801 0.09218 0.10690 0.12561 Eigenvalues --- 0.13300 0.14168 0.15504 0.15826 0.15969 Eigenvalues --- 0.16000 0.16008 0.16015 0.16028 0.16138 Eigenvalues --- 0.16169 0.17164 0.18136 0.20611 0.21518 Eigenvalues --- 0.21998 0.22181 0.22570 0.22919 0.23674 Eigenvalues --- 0.23797 0.24218 0.24494 0.24650 0.24945 Eigenvalues --- 0.25207 0.25379 0.25991 0.27541 0.27824 Eigenvalues --- 0.29093 0.29700 0.30684 0.31150 0.32180 Eigenvalues --- 0.33336 0.33437 0.34286 0.34833 0.34975 Eigenvalues --- 0.35092 0.35176 0.35304 0.35380 0.35435 Eigenvalues --- 0.35461 0.35593 0.35595 0.35899 0.35924 Eigenvalues --- 0.36086 0.36782 0.37574 0.40395 0.42160 Eigenvalues --- 0.42502 0.43729 0.45786 0.45893 0.46226 Eigenvalues --- 0.46921 0.48087 0.48553 0.49008 0.49138 Eigenvalues --- 0.50852 0.51405 0.52157 0.53250 0.54025 Eigenvalues --- 0.55569 0.56018 0.56903 0.59542 0.61536 Eigenvalues --- 0.64562 0.66900 1.29605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.05454403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11400656D-03 Skip linear search -- no minimum in search direction. 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 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93484 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64597 R39 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09539 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 -0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 -0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 0.00000 0.00000 -0.00000 -0.00000 2.01263 A23 1.99970 -0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 -0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10516 A26 2.03739 -0.00000 0.00000 -0.00000 -0.00000 2.03739 A27 2.14523 -0.00000 0.00000 -0.00000 -0.00000 2.14523 A28 1.94333 0.00000 0.00000 0.00000 0.00000 1.94333 A29 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A30 2.10537 0.00000 0.00000 0.00000 0.00000 2.10537 A31 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A32 2.08413 0.00000 0.00000 0.00000 0.00000 2.08413 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A35 2.07479 -0.00000 0.00000 0.00000 0.00000 2.07479 A36 2.07867 0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00399 0.00000 0.00000 0.00000 0.00000 2.00399 A38 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 0.00000 0.00000 -0.00000 -0.00000 2.18573 A40 2.17566 -0.00000 0.00000 -0.00000 -0.00000 2.17566 A41 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 A42 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A43 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A44 2.18236 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2.09901 A63 2.07706 -0.00000 0.00000 0.00000 0.00000 2.07706 A64 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A68 2.09173 -0.00000 0.00000 -0.00000 -0.00000 2.09173 A69 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 -0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10538 A74 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A75 2.10248 -0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.01120 -0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D3 -0.01256 0.00000 0.00000 -0.00000 -0.00000 -0.01257 D4 3.12432 0.00000 0.00000 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1.19222 D23 2.26934 -0.00000 0.00000 -0.00002 -0.00002 2.26932 D24 0.12004 -0.00000 0.00000 -0.00002 -0.00002 0.12002 D25 -1.95873 -0.00000 0.00000 -0.00002 -0.00002 -1.95876 D26 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D27 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13675 D28 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D29 -3.13754 -0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.18935 -0.00000 0.00000 -0.00000 -0.00000 1.18935 D31 -1.32371 -0.00000 0.00000 0.00000 0.00000 -1.32371 D32 -2.62643 0.00000 0.00000 0.00000 0.00000 -2.62643 D33 -2.98732 -0.00000 0.00000 0.00000 0.00000 -2.98732 D34 0.78280 -0.00000 0.00000 0.00000 0.00000 0.78280 D35 -0.51991 0.00000 0.00000 0.00000 0.00000 -0.51991 D36 -0.88286 -0.00000 0.00000 0.00000 0.00000 -0.88286 D37 2.88726 -0.00000 0.00000 0.00000 0.00000 2.88726 D38 1.58455 0.00000 0.00000 0.00000 0.00000 1.58455 D39 -0.04596 -0.00000 0.00000 -0.00000 -0.00000 -0.04597 D40 -2.56342 -0.00000 0.00000 0.00000 0.00000 -2.56342 D41 2.45548 -0.00000 0.00000 -0.00001 -0.00001 2.45548 D42 -0.06197 -0.00000 0.00000 -0.00000 -0.00000 -0.06197 D43 0.07343 0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 -0.00000 0.00000 0.00000 0.00000 2.66087 D45 -2.38611 -0.00000 0.00000 0.00000 0.00000 -2.38610 D46 0.20133 -0.00000 0.00000 0.00000 0.00000 0.20133 D47 -2.89083 0.00000 0.00000 0.00001 0.00001 -2.89082 D48 0.26531 0.00000 0.00000 0.00001 0.00001 0.26532 D49 -0.30399 0.00000 0.00000 0.00001 0.00001 -0.30398 D50 2.85215 0.00000 0.00000 0.00001 0.00001 2.85215 D51 2.26903 0.00000 0.00000 0.00001 0.00001 2.26905 D52 -0.85801 0.00000 0.00000 0.00001 0.00001 -0.85800 D53 0.10423 -0.00000 0.00000 -0.00002 -0.00002 0.10421 D54 3.08566 -0.00000 0.00000 -0.00001 -0.00001 3.08565 D55 -2.44254 -0.00000 0.00000 -0.00001 -0.00001 -2.44255 D56 0.53890 -0.00000 0.00000 -0.00001 -0.00001 0.53889 D57 1.27788 -0.00000 0.00000 -0.00002 -0.00002 1.27786 D58 -2.02387 -0.00000 0.00000 -0.00002 -0.00002 -2.02389 D59 -0.19088 0.00000 0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20459 0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82166 -0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51687 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40517 -0.00000 0.00000 -0.00000 -0.00000 -2.40517 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71970 0.00000 0.00000 0.00001 0.00001 2.71971 D74 -0.25449 0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14572 0.00000 0.00000 -0.00001 -0.00001 -0.14573 D76 2.98317 -0.00000 0.00000 -0.00001 -0.00001 2.98316 D77 1.17053 0.00000 0.00000 -0.00001 -0.00001 1.17052 D78 -1.98377 -0.00000 0.00000 -0.00001 -0.00001 -1.98378 D79 -2.75770 0.00000 0.00000 -0.00001 -0.00001 -2.75771 D80 0.37119 0.00000 0.00000 -0.00001 -0.00001 0.37118 D81 0.01200 0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12439 -0.00000 0.00000 0.00001 0.00001 -3.12438 D84 0.00884 0.00000 0.00000 0.00001 0.00001 0.00885 D85 -3.00630 0.00000 0.00000 0.00007 0.00007 -3.00623 D86 0.13598 0.00000 0.00000 0.00007 0.00007 0.13604 D87 0.14401 0.00000 0.00000 0.00007 0.00007 0.14408 D88 -2.99690 0.00000 0.00000 0.00007 0.00007 -2.99683 D89 -3.13339 -0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01859 -0.00000 0.00000 0.00001 0.00001 0.01860 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00001 0.00001 -3.12367 D93 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D96 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 0.00000 -0.00001 -0.00001 3.12748 D100 -0.00910 -0.00000 0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.781773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578307 5.333684 7.261293 2 9 0 -1.127513 7.968463 3.817396 3 9 0 3.875584 9.622279 3.827617 4 8 0 3.099147 5.642122 4.899182 5 1 0 3.278950 5.389135 3.971800 6 7 0 5.299218 7.394278 0.962006 7 7 0 4.424366 5.993427 2.492944 8 7 0 4.969130 7.070860 3.098486 9 7 0 2.035434 7.549768 8.474668 10 7 0 -0.329101 9.373848 15.482050 11 6 0 4.644345 6.235762 1.212882 12 6 0 5.481516 7.894421 2.169883 13 6 0 4.924532 7.192397 4.546631 14 6 0 3.516939 6.947938 5.055013 15 6 0 2.405366 8.022706 4.909234 16 6 0 1.045694 7.535077 4.562272 17 6 0 0.101548 8.395029 4.137204 18 6 0 0.338436 9.827060 4.264427 19 6 0 1.627529 10.192313 4.201379 20 6 0 2.655291 9.363442 4.345393 21 6 0 3.040036 7.600904 6.286246 22 6 0 2.257428 6.937838 7.349618 23 6 0 0.953166 5.546248 8.843932 24 6 0 1.296772 6.773818 9.340234 25 6 0 0.946969 7.315624 10.666765 26 6 0 0.339318 6.516329 11.643393 27 6 0 0.007442 7.041402 12.882026 28 6 0 0.286488 8.384013 13.162367 29 6 0 0.898642 9.190809 12.197724 30 6 0 1.225221 8.656075 10.960504 31 6 0 -0.054508 8.932867 14.447546 32 1 0 4.320336 5.552481 0.441560 33 1 0 5.958835 8.830784 2.419603 34 1 0 0.815534 6.482160 4.667144 35 1 0 -0.478138 10.461997 4.602253 36 1 0 3.661858 8.394638 6.688463 37 1 0 0.371200 4.766010 9.311838 38 1 0 0.130363 5.471079 11.442036 39 1 0 -0.461849 6.420067 13.636418 40 1 0 1.113063 10.229612 12.422677 41 1 0 1.699490 9.270408 10.204417 42 1 0 5.293348 8.179786 4.814267 43 1 0 5.569269 6.427042 4.988211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111159 0.000000 3 F 5.954801 5.269364 0.000000 4 O 2.826244 4.944368 4.194372 0.000000 5 H 3.703515 5.108198 4.277414 0.977941 0.000000 6 N 7.600805 7.055906 3.899031 4.838566 4.142577 7 N 5.592179 6.039727 3.905262 2.769405 1.965747 8 N 5.643086 6.204158 2.870054 2.963214 2.539210 9 N 2.567542 5.645327 5.410780 4.189833 5.146891 10 N 9.356388 11.776109 12.392212 11.733532 12.703615 11 C 6.840877 6.565065 4.346990 4.040897 3.192602 12 C 6.907595 6.811685 2.883157 4.265866 3.791393 13 C 4.692699 6.145023 2.742553 2.420677 2.508013 14 C 3.351385 4.913665 2.964326 1.379851 1.913075 15 C 3.667022 3.698146 2.426947 2.479641 2.928759 16 C 3.523424 2.337839 3.592271 2.813087 3.152960 17 C 4.616555 1.339712 3.980619 4.140617 4.377058 18 C 5.541562 2.408988 3.569896 5.053528 5.331738 19 C 5.742105 3.561349 2.349125 4.832891 5.084331 20 C 5.089334 4.066246 1.350630 3.788392 4.040252 21 C 2.868388 4.857858 3.290738 2.400889 3.210244 22 C 1.744223 4.999661 4.714780 2.896896 3.853783 23 C 1.714857 5.955033 7.093517 4.491712 5.401077 24 C 2.544650 6.148664 6.719594 4.924655 5.887823 25 C 3.990478 7.186343 7.789184 6.379458 7.346567 26 C 4.704949 8.093610 9.123512 7.339297 8.292487 27 C 6.080835 9.182324 10.178692 8.674238 9.634566 28 C 6.767273 9.460474 10.077325 9.149276 10.118827 29 C 6.301405 8.708004 8.894214 8.408574 9.369334 30 C 4.984688 7.551964 7.670466 7.023897 7.983275 31 C 8.201368 10.727605 11.344770 10.580444 11.550378 32 H 7.353594 6.849255 5.312856 4.622741 3.684259 33 H 7.406801 7.274184 2.636077 4.949111 4.629909 34 H 2.937759 2.589710 4.464197 2.444257 2.783276 35 H 6.131806 2.693585 4.501120 6.009686 6.344061 36 H 3.746833 5.600244 3.120453 3.330843 4.069389 37 H 2.446242 6.533815 8.120390 5.261254 6.112226 38 H 4.426515 8.121226 9.446615 7.186924 8.107080 39 H 6.781201 9.962622 11.192857 9.467057 10.414472 40 H 7.129267 9.175175 9.048504 9.032860 9.976903 41 H 4.916753 7.105001 6.747057 6.577919 7.510292 42 H 5.281075 6.501220 2.250404 3.355811 3.543344 43 H 4.721240 6.970916 3.798036 2.593362 2.712177 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626478 6.143229 0.000000 10 N 15.698037 14.238665 13.664834 7.617198 0.000000 11 C 1.354237 1.321240 2.087672 7.827296 15.433467 12 C 1.319978 2.199025 1.342794 7.193371 14.600198 13 C 3.609803 2.430087 1.453920 4.889180 12.326508 14 C 4.486473 2.880748 2.439665 3.775063 11.375420 15 C 4.934562 3.746036 3.279894 3.615639 11.003970 16 C 5.574425 4.251380 4.213255 4.035671 11.158526 17 C 6.172451 5.211337 5.150311 4.823688 11.395134 18 C 6.436907 5.876199 5.513563 5.078581 11.246603 19 C 5.639489 5.326508 4.703843 5.040876 11.478321 20 C 4.723903 4.232988 3.487772 4.552422 11.529608 21 C 5.787411 4.346204 3.763531 2.408533 9.952750 22 C 7.089599 5.401371 5.044120 1.299799 8.874725 23 C 9.188479 7.251500 7.173741 2.306893 7.769128 24 C 9.305871 7.568106 7.248025 1.377289 6.864804 25 C 10.636287 8.980637 8.574178 2.458631 5.389955 26 C 11.809464 10.034528 9.734378 3.739736 4.831924 27 C 13.046619 11.337569 10.969816 4.878113 3.509088 28 C 13.227088 11.690745 11.177353 5.072406 2.596084 29 C 12.199752 10.809104 10.191133 4.224507 3.511076 30 C 10.870121 9.435242 8.851050 2.838968 4.834822 31 C 14.590731 13.100119 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587244 16.199891 33 H 2.150171 3.226541 2.130195 7.327885 14.507260 34 H 5.887565 4.241423 4.478796 4.138258 11.253189 35 H 7.485996 6.960736 6.590436 5.458453 10.935093 36 H 6.039369 4.893834 4.043425 2.559216 9.706379 37 H 10.045539 8.026956 8.065918 3.349602 7.732665 38 H 11.842584 9.939696 9.776901 4.093351 5.635994 39 H 13.956349 12.175143 11.872955 5.844339 3.485513 40 H 12.526371 11.292014 10.572961 4.859949 3.488830 41 H 10.094556 8.810809 8.125442 2.462822 5.655024 42 H 3.931536 3.305122 2.068511 4.940593 12.117727 43 H 4.149553 2.779420 2.084641 5.089586 12.393349 11 12 13 14 15 11 C 0.000000 12 C 2.089941 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616541 1.516420 0.000000 15 C 4.676453 4.121068 2.677142 1.553053 0.000000 16 C 5.084970 5.052641 3.893977 2.587389 1.485555 17 C 5.818169 5.750219 4.987496 3.821170 2.458095 18 C 6.383588 5.879922 5.296542 4.360878 2.818451 19 C 5.804014 4.925495 4.470897 3.850264 2.411075 20 C 4.852972 3.857255 3.146964 2.660951 1.475789 21 C 5.493309 4.794938 2.597010 1.473003 1.573813 22 C 6.621919 6.175715 3.877497 2.617572 2.674753 23 C 8.504890 8.400167 6.078516 4.784724 4.870686 24 C 8.806224 8.377456 6.026150 4.829346 4.735237 25 C 10.208456 9.648530 7.300153 6.183179 5.981308 26 C 11.287495 10.866865 8.476160 7.327368 7.203238 27 C 12.582481 12.059981 9.678811 8.578312 8.383222 28 C 12.899461 12.168104 9.857095 8.844622 8.528447 29 C 11.976199 11.101395 8.873594 7.931222 7.533709 30 C 10.609639 9.796489 7.547518 6.560833 6.197723 31 C 14.300696 13.508033 11.218208 10.242796 9.892359 32 H 1.080182 3.133707 4.461612 4.886378 5.452452 33 H 3.149318 1.080264 2.877211 4.056273 4.413434 34 H 5.162598 5.477425 4.171669 2.768570 2.226983 35 H 7.455784 6.930105 6.315236 5.339873 3.789323 36 H 5.967245 4.896830 2.761734 2.186802 2.209698 37 H 9.274321 9.322543 7.023346 5.725124 5.841817 38 H 11.206978 10.976350 8.572841 7.378623 7.373191 39 H 13.433220 12.999182 10.594046 9.473643 9.324865 40 H 12.412908 11.386672 9.261969 8.416085 7.936769 41 H 9.936244 8.986145 6.835903 5.934084 5.485799 42 H 4.143719 2.666385 1.087470 2.175095 2.893809 43 H 3.891680 3.178659 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744026 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364174 1.328180 0.000000 21 C 2.637010 3.726088 4.042545 3.613482 2.649808 22 C 3.097465 4.134105 4.642040 4.571629 3.881652 23 C 4.721929 5.567234 6.298818 6.602575 6.140445 24 C 4.844736 5.579284 6.000376 6.180885 5.787933 25 C 6.109233 6.671957 6.904169 7.109129 6.860879 26 C 7.188817 7.741378 8.087650 8.399758 8.168880 27 C 8.398808 8.849467 9.062696 9.375850 9.234559 28 C 8.675178 9.027065 9.014346 9.239462 9.182024 29 C 7.814294 8.138833 7.978461 8.091713 8.048275 30 C 6.498172 6.920131 6.855293 6.943173 6.804790 31 C 10.044048 10.325540 10.229853 10.459417 10.468138 32 H 5.624433 6.287769 6.981538 6.550992 5.704008 33 H 5.514422 6.119465 5.998736 4.877366 3.860802 34 H 1.082869 2.109426 3.402669 3.826422 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355792 3.681810 2.727955 37 H 5.539048 6.326084 7.147843 7.559095 7.142761 38 H 7.240792 7.868347 8.398568 8.772610 8.478685 39 H 9.265854 9.718691 10.004112 10.373779 10.232456 40 H 8.309694 8.546222 8.204824 8.237464 8.268690 41 H 5.939075 6.334886 6.119298 6.073842 5.937203 42 H 4.303686 5.240184 5.250427 4.226598 2.929202 43 H 4.676740 5.873087 6.280573 5.507602 4.186516 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863256 3.586570 2.540364 1.474992 0.000000 26 C 6.096655 4.721580 3.025698 2.507501 1.400684 27 C 7.281069 5.973332 4.408636 3.778659 2.421836 28 C 7.448243 6.305877 5.210206 4.268736 2.793873 29 C 6.485286 5.516005 4.953152 3.763722 2.421258 30 C 5.124024 4.129926 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624581 5.707196 4.232344 32 H 6.324205 7.341394 9.051947 9.477341 10.910687 33 H 4.998292 6.448931 8.781624 8.594247 9.768838 34 H 2.970099 3.079345 4.282574 4.706849 6.058662 35 H 4.837275 5.239373 6.648688 6.261104 6.979175 36 H 1.085567 2.128807 4.482899 3.905455 4.935765 37 H 4.930874 3.482097 1.079996 2.211059 2.944124 38 H 6.291623 4.839801 2.726316 2.734083 2.161073 39 H 8.226943 6.869236 5.072844 4.655651 3.406703 40 H 6.948317 6.154776 5.896344 4.634406 3.406191 41 H 4.465016 3.728546 4.034512 2.672444 2.145048 42 H 2.753042 4.145751 6.481582 6.199495 7.340948 43 H 3.075689 4.099445 6.078717 6.108566 7.375717 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414473 2.789696 2.409033 1.386834 0.000000 31 C 3.722637 2.456081 1.438472 2.456975 3.724753 32 H 11.927220 13.250778 13.642157 12.773129 11.395623 33 H 11.045994 12.168946 12.156567 11.015753 9.766505 34 H 6.992568 8.273455 8.721569 8.003332 6.670842 35 H 8.112594 8.971671 8.841845 7.823210 6.825697 36 H 6.254490 7.317528 7.301005 6.214596 4.925026 37 H 2.915609 4.249231 5.284287 5.308990 4.310459 38 H 1.084783 2.134149 3.386606 3.872688 3.402174 39 H 2.150181 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405596 2.153278 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599213 9.712129 9.736588 8.651650 7.385982 43 H 8.464739 9.675932 9.927454 9.023871 7.714118 31 32 33 34 35 31 C 0.000000 32 H 15.057686 0.000000 33 H 13.447756 4.164686 0.000000 34 H 10.120238 5.568079 6.084490 0.000000 35 H 9.972336 8.027457 6.989953 4.185319 0.000000 36 H 8.620002 6.894581 4.867186 3.980561 5.076004 37 H 6.627172 9.741460 9.759455 4.971498 7.439478 38 H 4.588164 11.771702 11.254466 6.884106 8.488943 39 H 2.671707 14.061517 13.147383 9.059991 9.897150 40 H 2.672988 13.255539 11.202665 8.618597 7.984043 41 H 4.603758 10.770571 8.884741 6.262356 6.127494 42 H 11.043856 5.193270 2.569258 4.791074 6.209950 43 H 11.286498 4.795490 3.539418 4.764883 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604174 2.256738 0.000000 39 H 8.317329 4.704451 2.463048 0.000000 40 H 6.537942 6.330767 4.956914 4.297225 0.000000 41 H 4.120654 4.780235 4.292873 4.957263 2.486895 42 H 2.494099 7.490631 8.827278 10.679384 8.919892 43 H 3.224981 6.962234 8.493964 10.543525 9.465125 41 42 43 41 H 0.000000 42 H 6.569550 0.000000 43 H 7.090044 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253063 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4347151269 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000065 0.000050 -0.000034 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2102 1834. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3230 3106. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001808 -0.000000654 0.000000294 2 9 -0.000000698 -0.000002786 0.000000399 3 9 -0.000001976 0.000001386 -0.000000341 4 8 0.000001550 0.000000853 -0.000000488 5 1 0.000001355 0.000000724 0.000000225 6 7 -0.000000625 0.000002430 -0.000000416 7 7 0.000000735 0.000001700 -0.000000424 8 7 0.000000159 0.000002340 -0.000000155 9 7 0.000000126 -0.000000069 -0.000000032 10 7 -0.000000370 -0.000001639 0.000000235 11 6 0.000000320 0.000001403 -0.000000179 12 6 -0.000000750 0.000002323 -0.000000257 13 6 -0.000000107 0.000002177 -0.000000364 14 6 0.000000045 0.000000896 -0.000000030 15 6 -0.000000412 0.000000221 -0.000000151 16 6 -0.000000287 -0.000000911 0.000000149 17 6 -0.000000917 -0.000001935 0.000000206 18 6 -0.000001941 -0.000001512 0.000000194 19 6 -0.000002467 -0.000000297 -0.000000105 20 6 -0.000002063 -0.000000034 -0.000000056 21 6 -0.000000001 0.000000699 -0.000000151 22 6 0.000000602 0.000000136 0.000000137 23 6 0.000001981 -0.000000773 0.000000026 24 6 0.000000993 -0.000000582 0.000000289 25 6 0.000000722 -0.000000743 0.000000130 26 6 0.000001510 -0.000001222 0.000000094 27 6 0.000001152 -0.000001330 0.000000405 28 6 0.000000152 -0.000001310 0.000000165 29 6 -0.000000679 -0.000000788 0.000000191 30 6 -0.000000398 -0.000000827 -0.000000004 31 6 -0.000000248 -0.000001424 0.000000326 32 1 0.000000824 0.000001397 -0.000000264 33 1 -0.000001543 0.000002883 -0.000000463 34 1 0.000000596 -0.000001200 0.000000191 35 1 -0.000002604 -0.000002277 0.000000157 36 1 -0.000000688 0.000001189 -0.000000152 37 1 0.000002538 -0.000001344 0.000000364 38 1 0.000002232 -0.000001457 0.000000332 39 1 0.000001758 -0.000001807 0.000000386 40 1 -0.000001464 -0.000000621 0.000000039 41 1 -0.000000916 -0.000000220 -0.000000095 42 1 -0.000000773 0.000002408 -0.000000347 43 1 0.000000771 0.000002597 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002883 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000074 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 22 63 DE= 1.32D-11 DEPred=-2.78D-11 R=-4.74D-01 Trust test=-4.74D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00132 0.00243 0.00266 0.01030 0.01108 Eigenvalues --- 0.01317 0.01615 0.01649 0.01711 0.01807 Eigenvalues --- 0.01861 0.01904 0.01995 0.02055 0.02092 Eigenvalues --- 0.02133 0.02146 0.02161 0.02189 0.02204 Eigenvalues --- 0.02216 0.02242 0.02291 0.02379 0.02470 Eigenvalues --- 0.02510 0.02520 0.02618 0.02636 0.03129 Eigenvalues --- 0.03352 0.03468 0.04759 0.05270 0.05802 Eigenvalues --- 0.05925 0.06440 0.06642 0.07328 0.07570 Eigenvalues --- 0.08219 0.08880 0.09210 0.10624 0.12298 Eigenvalues --- 0.13383 0.14233 0.15521 0.15824 0.15977 Eigenvalues --- 0.16001 0.16008 0.16018 0.16059 0.16143 Eigenvalues --- 0.16173 0.17267 0.18226 0.20570 0.21558 Eigenvalues --- 0.22003 0.22189 0.22652 0.22969 0.23683 Eigenvalues --- 0.23816 0.24234 0.24510 0.24676 0.24935 Eigenvalues --- 0.25167 0.25427 0.25993 0.27799 0.27939 Eigenvalues --- 0.29147 0.29793 0.30746 0.31371 0.32583 Eigenvalues --- 0.33342 0.33447 0.34302 0.34857 0.35015 Eigenvalues --- 0.35096 0.35221 0.35322 0.35387 0.35438 Eigenvalues --- 0.35484 0.35614 0.35634 0.35916 0.35930 Eigenvalues --- 0.36113 0.37043 0.37768 0.40328 0.42167 Eigenvalues --- 0.42510 0.43668 0.45799 0.45944 0.46243 Eigenvalues --- 0.46900 0.48085 0.48633 0.49111 0.49300 Eigenvalues --- 0.50858 0.51288 0.51840 0.53279 0.54015 Eigenvalues --- 0.55670 0.56295 0.56915 0.59551 0.61588 Eigenvalues --- 0.64569 0.67174 1.29644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.21176184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32251889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58506 -0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 -0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10516 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.18236 A45 2.03573 0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 0.00000 0.00000 -0.00000 -0.00000 2.13696 A47 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 -0.00000 0.00000 -0.00000 -0.00000 1.99360 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93317 A53 2.10219 -0.00000 0.00000 -0.00000 -0.00000 2.10219 A54 2.24781 -0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 -0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 -0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 -0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10538 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12431 -0.00000 0.00000 0.00000 0.00000 3.12432 D5 -0.87221 -0.00000 0.00000 0.00000 0.00000 -0.87221 D6 1.68097 -0.00000 0.00000 0.00000 0.00000 1.68098 D7 2.90135 0.00000 0.00000 0.00000 0.00000 2.90136 D8 -0.00777 0.00000 0.00000 0.00000 0.00000 -0.00777 D9 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D10 0.00722 -0.00000 0.00000 -0.00000 -0.00000 0.00722 D11 -3.12391 -0.00000 0.00000 -0.00000 -0.00000 -3.12391 D12 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D13 3.13386 0.00000 0.00000 -0.00000 -0.00000 3.13386 D14 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D18 -3.13769 0.00000 0.00000 0.00000 0.00000 -3.13769 D19 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D20 -0.86289 0.00000 0.00000 0.00000 0.00000 -0.86289 D21 -3.01219 -0.00000 0.00000 0.00000 0.00000 -3.01219 D22 1.19222 0.00000 0.00000 0.00000 0.00000 1.19222 D23 2.26932 0.00000 0.00000 0.00000 0.00000 2.26932 D24 0.12002 0.00000 0.00000 0.00000 0.00000 0.12002 D25 -1.95876 0.00000 0.00000 0.00000 0.00000 -1.95876 D26 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D27 -3.13675 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D28 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00362 D29 -3.13754 -0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.18935 -0.00000 0.00000 0.00000 0.00000 1.18935 D31 -1.32371 -0.00000 0.00000 0.00000 0.00000 -1.32371 D32 -2.62643 -0.00000 0.00000 0.00000 0.00000 -2.62643 D33 -2.98732 0.00000 0.00000 0.00000 0.00000 -2.98732 D34 0.78280 0.00000 0.00000 0.00000 0.00000 0.78280 D35 -0.51991 0.00000 0.00000 0.00000 0.00000 -0.51991 D36 -0.88286 0.00000 0.00000 0.00000 0.00000 -0.88286 D37 2.88726 0.00000 0.00000 0.00000 0.00000 2.88726 D38 1.58455 0.00000 0.00000 0.00000 0.00000 1.58455 D39 -0.04597 0.00000 0.00000 0.00000 0.00000 -0.04596 D40 -2.56342 0.00000 0.00000 0.00000 0.00000 -2.56341 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 -0.00000 0.00000 0.00000 0.00000 2.66087 D45 -2.38610 0.00000 0.00000 -0.00000 -0.00000 -2.38611 D46 0.20133 0.00000 0.00000 0.00000 0.00000 0.20133 D47 -2.89082 0.00000 0.00000 0.00000 0.00000 -2.89082 D48 0.26532 -0.00000 0.00000 0.00000 0.00000 0.26532 D49 -0.30398 0.00000 0.00000 0.00000 0.00000 -0.30398 D50 2.85215 0.00000 0.00000 0.00000 0.00000 2.85216 D51 2.26905 -0.00000 0.00000 0.00000 0.00000 2.26905 D52 -0.85800 -0.00000 0.00000 0.00000 0.00000 -0.85800 D53 0.10421 -0.00000 0.00000 -0.00000 -0.00000 0.10421 D54 3.08565 0.00000 0.00000 -0.00000 -0.00000 3.08565 D55 -2.44255 -0.00000 0.00000 -0.00000 -0.00000 -2.44255 D56 0.53889 0.00000 0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 0.00000 0.00000 -0.00000 -0.00000 1.27786 D58 -2.02389 0.00000 0.00000 -0.00000 -0.00000 -2.02389 D59 -0.19088 -0.00000 0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51686 0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40517 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 0.00000 0.00000 0.00000 0.00000 2.71971 D74 -0.25449 -0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14573 -0.00000 0.00000 0.00001 0.00001 -0.14572 D76 2.98316 0.00000 0.00000 0.00001 0.00001 2.98317 D77 1.17052 0.00000 0.00000 0.00001 0.00001 1.17053 D78 -1.98378 0.00000 0.00000 0.00001 0.00001 -1.98377 D79 -2.75771 -0.00000 0.00000 0.00001 0.00001 -2.75770 D80 0.37118 -0.00000 0.00000 0.00001 0.00001 0.37119 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 0.00000 0.00000 -0.00000 -0.00000 -3.12438 D84 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D85 -3.00623 -0.00000 0.00000 -0.00004 -0.00004 -3.00627 D86 0.13604 -0.00000 0.00000 -0.00004 -0.00004 0.13600 D87 0.14408 -0.00000 0.00000 -0.00005 -0.00005 0.14404 D88 -2.99683 -0.00000 0.00000 -0.00004 -0.00004 -2.99688 D89 -3.13339 -0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 -0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00001 -0.00001 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D94 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00000 0.00000 3.12748 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.625431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578329 5.333672 7.261302 2 9 0 -1.127517 7.968442 3.817409 3 9 0 3.875572 9.622283 3.827619 4 8 0 3.099156 5.642120 4.899180 5 1 0 3.278958 5.389134 3.971797 6 7 0 5.299212 7.394292 0.962001 7 7 0 4.424368 5.993436 2.492939 8 7 0 4.969129 7.070870 3.098481 9 7 0 2.035437 7.549765 8.474668 10 7 0 -0.329110 9.373863 15.482042 11 6 0 4.644342 6.235773 1.212877 12 6 0 5.481512 7.894433 2.169879 13 6 0 4.924533 7.192404 4.546626 14 6 0 3.516943 6.947937 5.055011 15 6 0 2.405365 8.022702 4.909236 16 6 0 1.045694 7.535066 4.562279 17 6 0 0.101544 8.395014 4.137213 18 6 0 0.338425 9.827045 4.264435 19 6 0 1.627516 10.192306 4.201384 20 6 0 2.655281 9.363439 4.345396 21 6 0 3.040041 7.600900 6.286247 22 6 0 2.257437 6.937831 7.349621 23 6 0 0.953184 5.546238 8.843939 24 6 0 1.296780 6.773813 9.340236 25 6 0 0.946971 7.315623 10.666764 26 6 0 0.339277 6.516343 11.643378 27 6 0 0.007399 7.041420 12.882008 28 6 0 0.286484 8.384021 13.162363 29 6 0 0.898680 9.190802 12.197733 30 6 0 1.225262 8.656064 10.960516 31 6 0 -0.054515 8.932879 14.447539 32 1 0 4.320334 5.552492 0.441554 33 1 0 5.958828 8.830797 2.419600 34 1 0 0.815539 6.482148 4.667152 35 1 0 -0.478152 10.461978 4.602261 36 1 0 3.661861 8.394636 6.688463 37 1 0 0.371227 4.765996 9.311849 38 1 0 0.130286 5.471103 11.442011 39 1 0 -0.461927 6.420098 13.636389 40 1 0 1.113132 10.229596 12.422695 41 1 0 1.699563 9.270385 10.204439 42 1 0 5.293346 8.179793 4.814265 43 1 0 5.569274 6.427050 4.988203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111165 0.000000 3 F 5.954804 5.269364 0.000000 4 O 2.826248 4.944367 4.194373 0.000000 5 H 3.703519 5.108198 4.277415 0.977941 0.000000 6 N 7.600809 7.055908 3.899033 4.838566 4.142578 7 N 5.592182 6.039726 3.905262 2.769405 1.965748 8 N 5.643089 6.204159 2.870055 2.963214 2.539211 9 N 2.567542 5.645319 5.410775 4.189836 5.146893 10 N 9.356390 11.776091 12.392201 11.733537 12.703619 11 C 6.840882 6.565066 4.346991 4.040898 3.192603 12 C 6.907599 6.811688 2.883160 4.265866 3.791394 13 C 4.692699 6.145022 2.742554 2.420677 2.508012 14 C 3.351387 4.913664 2.964326 1.379851 1.913075 15 C 3.667026 3.698146 2.426946 2.479641 2.928760 16 C 3.523429 2.337839 3.592271 2.813086 3.152961 17 C 4.616561 1.339712 3.980619 4.140616 4.377058 18 C 5.541568 2.408988 3.569895 5.053528 5.331738 19 C 5.742111 3.561350 2.349125 4.832892 5.084332 20 C 5.089337 4.066245 1.350631 3.788392 4.040253 21 C 2.868389 4.857858 3.290737 2.400890 3.210244 22 C 1.744223 4.999659 4.714779 2.896899 3.853785 23 C 1.714856 5.955031 7.093515 4.491716 5.401081 24 C 2.544650 6.148656 6.719591 4.924660 5.887827 25 C 3.990478 7.186330 7.789178 6.379463 7.346571 26 C 4.704950 8.093569 9.123505 7.339306 8.292495 27 C 6.080836 9.182285 10.178683 8.674247 9.634574 28 C 6.767275 9.460458 10.077316 9.149281 10.118831 29 C 6.301407 8.708012 8.894205 8.408574 9.369334 30 C 4.984689 7.551977 7.670459 7.023897 7.983275 31 C 8.201370 10.727587 11.344759 10.580449 11.550382 32 H 7.353600 6.849255 5.312856 4.622741 3.684260 33 H 7.406803 7.274188 2.636081 4.949111 4.629910 34 H 2.937764 2.589710 4.464198 2.444257 2.783277 35 H 6.131813 2.693583 4.501120 6.009686 6.344061 36 H 3.746832 5.600244 3.120451 3.330844 4.069389 37 H 2.446241 6.533816 8.120390 5.261258 6.112230 38 H 4.426516 8.121165 9.446610 7.186938 8.107093 39 H 6.781202 9.962567 11.192848 9.467068 10.414482 40 H 7.129268 9.175199 9.048494 9.032858 9.976901 41 H 4.916753 7.105040 6.747050 6.577914 7.510288 42 H 5.281074 6.501220 2.250406 3.355811 3.543344 43 H 4.721239 6.970915 3.798038 2.593362 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626479 6.143230 0.000000 10 N 15.698034 14.238666 13.664834 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433467 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430086 1.453920 4.889181 12.326510 14 C 4.486474 2.880748 2.439665 3.775064 11.375421 15 C 4.934563 3.746036 3.279894 3.615635 11.003963 16 C 5.574427 4.251379 4.213256 4.035665 11.158515 17 C 6.172452 5.211335 5.150312 4.823681 11.395119 18 C 6.436906 5.876196 5.513563 5.078574 11.246585 19 C 5.639489 5.326507 4.703843 5.040871 11.478304 20 C 4.723903 4.232987 3.487773 4.552418 11.529596 21 C 5.787411 4.346204 3.763531 2.408533 9.952749 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188482 7.251503 7.173744 2.306892 7.769131 24 C 9.305873 7.568109 7.248027 1.377289 6.864805 25 C 10.636287 8.980639 8.574180 2.458631 5.389957 26 C 11.809469 10.034537 9.734387 3.739739 4.831925 27 C 13.046623 11.337577 10.969824 4.878115 3.509088 28 C 13.227086 11.690747 11.177354 5.072406 2.596084 29 C 12.199746 10.809100 10.191126 4.224504 3.511077 30 C 10.870116 9.435238 8.851043 2.838964 4.834822 31 C 14.590728 13.100121 12.550107 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199891 33 H 2.150171 3.226541 2.130195 7.327884 14.507256 34 H 5.887569 4.241425 4.478798 4.138252 11.253181 35 H 7.485995 6.960733 6.590436 5.458447 10.935073 36 H 6.039368 4.893833 4.043424 2.559217 9.706377 37 H 10.045542 8.026960 8.065921 3.349602 7.732670 38 H 11.842595 9.939711 9.776919 4.093356 5.635994 39 H 13.956356 12.175154 11.872968 5.844342 3.485513 40 H 12.526361 11.292006 10.572948 4.859945 3.488831 41 H 10.094546 8.810800 8.125427 2.462814 5.655025 42 H 3.931536 3.305122 2.068511 4.940593 12.117726 43 H 4.149552 2.779419 2.084640 5.089591 12.393357 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616542 1.516420 0.000000 15 C 4.676452 4.121069 2.677142 1.553053 0.000000 16 C 5.084971 5.052643 3.893977 2.587388 1.485555 17 C 5.818168 5.750221 4.987496 3.821169 2.458094 18 C 6.383586 5.879923 5.296542 4.360877 2.818451 19 C 5.804014 4.925497 4.470898 3.850266 2.411076 20 C 4.852971 3.857257 3.146965 2.660951 1.475788 21 C 5.493309 4.794938 2.597010 1.473003 1.573814 22 C 6.621920 6.175716 3.877497 2.617573 2.674753 23 C 8.504894 8.400170 6.078517 4.784725 4.870686 24 C 8.806227 8.377458 6.026152 4.829347 4.735234 25 C 10.208458 9.648530 7.300155 6.183180 5.981304 26 C 11.287501 10.866872 8.476174 7.327374 7.203229 27 C 12.582486 12.059986 9.678822 8.578317 8.383212 28 C 12.899461 12.168102 9.857097 8.844622 8.528441 29 C 11.976195 11.101387 8.873586 7.931218 7.533707 30 C 10.609636 9.796481 7.547508 6.560829 6.197723 31 C 14.300696 13.508031 11.218210 10.242796 9.892353 32 H 1.080182 3.133708 4.461612 4.886379 5.452451 33 H 3.149318 1.080264 2.877210 4.056274 4.413435 34 H 5.162601 5.477428 4.171669 2.768569 2.226983 35 H 7.455782 6.930106 6.315237 5.339874 3.789323 36 H 5.967244 4.896829 2.761733 2.186802 2.209698 37 H 9.274325 9.322546 7.023346 5.725125 5.841818 38 H 11.206989 10.976365 8.572865 7.378635 7.373180 39 H 13.433228 12.999191 10.594064 9.473650 9.324853 40 H 12.412901 11.386658 9.261953 8.416077 7.936770 41 H 9.936236 8.986131 6.835882 5.934074 5.485804 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891680 3.178657 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637010 3.726088 4.042546 3.613484 2.649809 22 C 3.097464 4.134105 4.642040 4.571631 3.881652 23 C 4.721928 5.567233 6.298817 6.602574 6.140444 24 C 4.844731 5.579277 6.000369 6.180881 5.787929 25 C 6.109225 6.671946 6.904157 7.109120 6.860872 26 C 7.188795 7.741346 8.087617 8.399735 8.168867 27 C 8.398788 8.849436 9.062663 9.375825 9.234544 28 C 8.675169 9.027051 9.014330 9.239448 9.182013 29 C 7.814296 8.138838 7.978466 8.091713 8.048270 30 C 6.498177 6.920141 6.855303 6.943177 6.804788 31 C 10.044038 10.325525 10.229836 10.459401 10.468127 32 H 5.624433 6.287767 6.981534 6.550990 5.704007 33 H 5.514425 6.119468 5.998739 4.877369 3.860805 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355793 3.681812 2.727956 37 H 5.539049 6.326085 7.147844 7.559097 7.142761 38 H 7.240761 7.868301 8.398521 8.772579 8.478669 39 H 9.265826 9.718648 10.004068 10.373748 10.232438 40 H 8.309704 8.546240 8.204842 8.237472 8.268689 41 H 5.939095 6.334917 6.119332 6.073862 5.937209 42 H 4.303686 5.240184 5.250428 4.226599 2.929204 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096659 4.721583 3.025697 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778660 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485282 5.516003 4.953155 3.763722 2.421258 30 C 5.124020 4.129923 3.771596 2.484610 1.400184 31 C 8.829333 7.726951 6.624584 5.707198 4.232345 32 H 6.324205 7.341396 9.051951 9.477344 10.910689 33 H 4.998292 6.448932 8.781625 8.594247 9.768837 34 H 2.970098 3.079344 4.282572 4.706844 6.058655 35 H 4.837278 5.239375 6.648688 6.261098 6.979163 36 H 1.085567 2.128806 4.482898 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291631 4.839806 2.726313 2.734085 2.161074 39 H 8.226947 6.869238 5.072843 4.655651 3.406704 40 H 6.948310 6.154773 5.896348 4.634406 3.406192 41 H 4.465007 3.728541 4.034515 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199495 7.340947 43 H 3.075689 4.099446 6.078719 6.108572 7.375724 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250782 13.642158 12.773127 11.395621 33 H 11.046001 12.168951 12.156564 11.015743 9.766495 34 H 6.992548 8.273436 8.721561 8.003335 6.670847 35 H 8.112555 8.971632 8.841827 7.823219 6.825712 36 H 6.254497 7.317533 7.301004 6.214588 4.925017 37 H 2.915607 4.249231 5.284291 5.308996 4.310464 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599224 9.712138 9.736586 8.651637 7.385969 43 H 8.464763 9.675954 9.927462 9.023863 7.714108 31 32 33 34 35 31 C 0.000000 32 H 15.057687 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120229 5.568081 6.084494 0.000000 35 H 9.972317 8.027453 6.989956 4.185319 0.000000 36 H 8.620001 6.894581 4.867185 3.980560 5.076007 37 H 6.627177 9.741466 9.759456 4.971499 7.439480 38 H 4.588163 11.771711 11.254482 6.884076 8.488887 39 H 2.671707 14.061523 13.147392 9.059966 9.897096 40 H 2.672988 13.255535 11.202648 8.618607 7.984070 41 H 4.603759 10.770566 8.884723 6.262373 6.127539 42 H 11.043855 5.193271 2.569259 4.791074 6.209952 43 H 11.286506 4.795489 3.539417 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604187 2.256727 0.000000 39 H 8.317337 4.704449 2.463047 0.000000 40 H 6.537929 6.330775 4.956913 4.297224 0.000000 41 H 4.120636 4.780241 4.292873 4.957262 2.486895 42 H 2.494097 7.490629 8.827300 10.679399 8.919871 43 H 3.224982 6.962235 8.494002 10.543555 9.465106 41 42 43 41 H 0.000000 42 H 6.569524 0.000000 43 H 7.090017 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253063 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4346773444 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000041 -0.000029 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1985 759. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2036 1910. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001872 -0.000000453 0.000000097 2 9 -0.000000632 -0.000002763 0.000000384 3 9 -0.000002025 0.000001207 -0.000000309 4 8 0.000001270 0.000000616 0.000000059 5 1 0.000001437 0.000000781 -0.000000112 6 7 -0.000000601 0.000002145 -0.000000297 7 7 0.000000704 0.000001534 -0.000000253 8 7 -0.000000110 0.000002095 -0.000000170 9 7 0.000000229 -0.000000101 0.000000157 10 7 -0.000000393 -0.000001643 0.000000259 11 6 0.000000452 0.000001876 -0.000000302 12 6 -0.000000809 0.000002530 -0.000000596 13 6 0.000000063 0.000002135 -0.000000311 14 6 0.000000320 0.000000960 -0.000000214 15 6 -0.000000580 0.000000130 0.000000057 16 6 -0.000000290 -0.000001014 0.000000136 17 6 -0.000001047 -0.000001826 0.000000214 18 6 -0.000002096 -0.000001510 0.000000084 19 6 -0.000002441 -0.000000708 -0.000000001 20 6 -0.000001670 0.000000471 -0.000000199 21 6 -0.000000111 0.000000686 -0.000000137 22 6 0.000000526 0.000000094 -0.000000026 23 6 0.000001861 -0.000000782 0.000000294 24 6 0.000000949 -0.000000582 0.000000149 25 6 0.000000676 -0.000000854 0.000000152 26 6 0.000001546 -0.000001218 0.000000167 27 6 0.000001204 -0.000001787 0.000000211 28 6 0.000000152 -0.000001268 0.000000074 29 6 -0.000000580 -0.000000648 -0.000000196 30 6 -0.000000433 -0.000000662 0.000000027 31 6 -0.000000249 -0.000001319 0.000000526 32 1 0.000000871 0.000001472 -0.000000125 33 1 -0.000001541 0.000002896 -0.000000491 34 1 0.000000617 -0.000001212 0.000000218 35 1 -0.000002611 -0.000002226 0.000000213 36 1 -0.000000643 0.000001226 -0.000000201 37 1 0.000002570 -0.000001338 0.000000321 38 1 0.000002322 -0.000001442 0.000000394 39 1 0.000001812 -0.000001858 0.000000466 40 1 -0.000001527 -0.000000541 0.000000030 41 1 -0.000001045 -0.000000206 -0.000000004 42 1 -0.000000727 0.000002463 -0.000000407 43 1 0.000000712 0.000002642 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002896 RMS 0.000001144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000096 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 64 DE= -3.32D-11 DEPred=-8.63D-12 R= 3.85D+00 Trust test= 3.85D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00026 0.00293 0.00366 0.01039 0.01144 Eigenvalues --- 0.01340 0.01637 0.01667 0.01704 0.01808 Eigenvalues --- 0.01872 0.01913 0.01998 0.02054 0.02092 Eigenvalues --- 0.02132 0.02145 0.02162 0.02189 0.02204 Eigenvalues --- 0.02216 0.02243 0.02300 0.02384 0.02472 Eigenvalues --- 0.02515 0.02540 0.02622 0.02640 0.03185 Eigenvalues --- 0.03406 0.03621 0.04769 0.05352 0.05809 Eigenvalues --- 0.06063 0.06483 0.06618 0.07355 0.07717 Eigenvalues --- 0.08225 0.08991 0.09235 0.10653 0.12401 Eigenvalues --- 0.13417 0.14421 0.15564 0.15828 0.15979 Eigenvalues --- 0.16000 0.16008 0.16022 0.16072 0.16146 Eigenvalues --- 0.16172 0.17294 0.18352 0.20570 0.21602 Eigenvalues --- 0.22015 0.22240 0.22767 0.22990 0.23774 Eigenvalues --- 0.23874 0.24237 0.24531 0.24679 0.24957 Eigenvalues --- 0.25231 0.25486 0.25998 0.27846 0.28044 Eigenvalues --- 0.29252 0.29871 0.30960 0.31384 0.33043 Eigenvalues --- 0.33349 0.33524 0.34324 0.34862 0.34991 Eigenvalues --- 0.35096 0.35223 0.35307 0.35392 0.35437 Eigenvalues --- 0.35486 0.35611 0.35649 0.35919 0.35936 Eigenvalues --- 0.36141 0.37389 0.37774 0.40395 0.42197 Eigenvalues --- 0.42510 0.43494 0.45803 0.46049 0.46471 Eigenvalues --- 0.47074 0.48127 0.48638 0.49129 0.49679 Eigenvalues --- 0.51240 0.51453 0.52144 0.53257 0.54121 Eigenvalues --- 0.55631 0.56282 0.56964 0.59596 0.61853 Eigenvalues --- 0.64527 0.67901 1.29669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.39934183D-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: 0.11216 0.88784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 0.00000 -0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 0.00000 -0.00000 2.04125 R17 2.04140 0.00000 -0.00000 0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 -0.00000 0.00000 -0.00000 2.06702 R21 2.93485 0.00000 -0.00000 0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 0.00000 -0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 0.00000 0.00000 -0.00000 0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 0.00000 2.54350 R27 2.04633 0.00000 -0.00000 0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 0.00000 -0.00000 2.53473 R30 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 0.00000 -0.00000 2.50990 R32 2.79200 0.00000 -0.00000 0.00000 -0.00000 2.79200 R33 2.05142 0.00000 -0.00000 0.00000 -0.00000 2.05142 R34 2.58506 -0.00000 -0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 -0.00000 0.00000 0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 0.00000 2.64596 R39 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 0.00000 0.00000 -0.00000 0.00000 2.64498 R42 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 -0.00000 0.00000 0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 0.00000 -0.00000 2.62074 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 -0.00000 0.00000 0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 0.00000 -0.00000 1.87155 A3 1.79405 0.00000 -0.00000 0.00000 0.00000 1.79405 A4 1.79353 -0.00000 -0.00000 0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 0.00000 1.91040 A6 2.09538 -0.00000 0.00000 -0.00000 0.00000 2.09538 A7 2.27737 0.00000 -0.00000 0.00000 -0.00000 2.27737 A8 1.95016 -0.00000 -0.00000 0.00000 -0.00000 1.95016 A9 2.00083 0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 0.00000 -0.00000 2.12451 A12 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A13 2.21553 0.00000 -0.00000 0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 0.00000 2.14166 A15 1.92721 -0.00000 -0.00000 0.00000 -0.00000 1.92721 A16 1.88665 0.00000 -0.00000 0.00000 -0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 -0.00000 0.00000 1.95916 A19 1.87443 -0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 -0.00000 0.00000 -0.00000 1.91352 A21 1.97768 -0.00000 0.00000 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0.00000 -0.00000 2.11805 A59 2.08656 0.00000 0.00000 -0.00000 0.00000 2.08656 A60 2.07858 0.00000 0.00000 -0.00000 0.00000 2.07858 A61 2.10707 0.00000 -0.00000 0.00000 -0.00000 2.10707 A62 2.09901 0.00000 -0.00000 0.00000 -0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 0.00000 2.07706 A64 2.08838 -0.00000 -0.00000 0.00000 -0.00000 2.08838 A65 2.10424 0.00000 -0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 0.00000 2.09722 A68 2.09173 0.00000 -0.00000 0.00000 -0.00000 2.09173 A69 2.09423 0.00000 -0.00000 0.00000 -0.00000 2.09423 A70 2.08972 -0.00000 -0.00000 0.00000 -0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 0.00000 2.08990 A72 2.10356 0.00000 -0.00000 0.00000 0.00000 2.10356 A73 2.10539 0.00000 -0.00000 0.00000 -0.00000 2.10538 A74 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A75 2.10248 -0.00000 -0.00000 0.00000 0.00000 2.10248 A76 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 0.00000 -0.00000 0.00000 -0.00000 3.14172 D1 0.01120 -0.00000 -0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D3 -0.01257 0.00000 -0.00000 -0.00000 -0.00000 -0.01257 D4 3.12432 0.00000 -0.00000 -0.00000 -0.00000 3.12431 D5 -0.87221 -0.00000 -0.00000 0.00000 -0.00000 -0.87221 D6 1.68098 -0.00000 -0.00000 0.00000 -0.00000 1.68098 D7 2.90136 0.00000 -0.00000 0.00000 -0.00000 2.90136 D8 -0.00777 -0.00000 -0.00000 0.00000 -0.00000 -0.00777 D9 3.13390 0.00000 -0.00000 0.00000 -0.00000 3.13390 D10 0.00722 0.00000 0.00000 -0.00000 0.00000 0.00722 D11 -3.12391 -0.00000 0.00000 -0.00000 -0.00000 -3.12391 D12 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D13 3.13386 0.00000 0.00000 0.00000 0.00000 3.13386 D14 0.00502 0.00000 0.00000 -0.00000 0.00000 0.00502 D15 -3.13665 -0.00000 -0.00000 0.00000 -0.00000 -3.13665 D16 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D17 3.12694 0.00000 0.00000 -0.00000 0.00000 3.12694 D18 -3.13769 -0.00000 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0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 -0.00000 0.00000 -3.12367 D93 3.13487 -0.00000 -0.00000 0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 -0.00000 -0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.740651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578310 5.333679 7.261296 2 9 0 -1.127513 7.968461 3.817397 3 9 0 3.875584 9.622280 3.827623 4 8 0 3.099147 5.642120 4.899179 5 1 0 3.278949 5.389134 3.971797 6 7 0 5.299219 7.394284 0.962006 7 7 0 4.424365 5.993431 2.492941 8 7 0 4.969130 7.070862 3.098485 9 7 0 2.035433 7.549766 8.474667 10 7 0 -0.329102 9.373854 15.482048 11 6 0 4.644344 6.235768 1.212879 12 6 0 5.481518 7.894423 2.169884 13 6 0 4.924531 7.192396 4.546630 14 6 0 3.516939 6.947936 5.055012 15 6 0 2.405365 8.022705 4.909234 16 6 0 1.045693 7.535075 4.562273 17 6 0 0.101548 8.395028 4.137205 18 6 0 0.338435 9.827058 4.264429 19 6 0 1.627528 10.192313 4.201382 20 6 0 2.655290 9.363441 4.345395 21 6 0 3.040037 7.600900 6.286247 22 6 0 2.257429 6.937834 7.349619 23 6 0 0.953169 5.546245 8.843935 24 6 0 1.296773 6.773815 9.340235 25 6 0 0.946969 7.315623 10.666765 26 6 0 0.339315 6.516330 11.643393 27 6 0 0.007439 7.041405 12.882025 28 6 0 0.286487 8.384016 13.162366 29 6 0 0.898644 9.190810 12.197722 30 6 0 1.225224 8.656074 10.960503 31 6 0 -0.054509 8.932872 14.447544 32 1 0 4.320335 5.552489 0.441555 33 1 0 5.958838 8.830786 2.419606 34 1 0 0.815534 6.482159 4.667144 35 1 0 -0.478140 10.461994 4.602254 36 1 0 3.661859 8.394634 6.688464 37 1 0 0.371204 4.766007 9.311842 38 1 0 0.130357 5.471081 11.442037 39 1 0 -0.461854 6.420073 13.636417 40 1 0 1.113067 10.229612 12.422675 41 1 0 1.699494 9.270405 10.204416 42 1 0 5.293348 8.179783 4.814269 43 1 0 5.569268 6.427039 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111164 0.000000 3 F 5.954803 5.269364 0.000000 4 O 2.826247 4.944367 4.194373 0.000000 5 H 3.703519 5.108197 4.277415 0.977941 0.000000 6 N 7.600809 7.055907 3.899034 4.838567 4.142578 7 N 5.592183 6.039725 3.905263 2.769405 1.965748 8 N 5.643089 6.204157 2.870055 2.963214 2.539211 9 N 2.567542 5.645326 5.410776 4.189835 5.146893 10 N 9.356389 11.776106 12.392204 11.733535 12.703618 11 C 6.840882 6.565064 4.346992 4.040898 3.192603 12 C 6.907599 6.811686 2.883160 4.265866 3.791394 13 C 4.692700 6.145022 2.742553 2.420677 2.508012 14 C 3.351387 4.913664 2.964326 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479640 2.928759 16 C 3.523428 2.337839 3.592272 2.813086 3.152960 17 C 4.616560 1.339712 3.980620 4.140616 4.377057 18 C 5.541566 2.408988 3.569895 5.053527 5.331737 19 C 5.742110 3.561350 2.349125 4.832892 5.084332 20 C 5.089336 4.066245 1.350631 3.788392 4.040253 21 C 2.868389 4.857859 3.290737 2.400889 3.210244 22 C 1.744223 4.999662 4.714778 2.896898 3.853785 23 C 1.714857 5.955036 7.093515 4.491716 5.401080 24 C 2.544650 6.148665 6.719591 4.924658 5.887826 25 C 3.990478 7.186342 7.789179 6.379461 7.346570 26 C 4.704950 8.093608 9.123507 7.339301 8.292492 27 C 6.080836 9.182322 10.178686 8.674243 9.634570 28 C 6.767274 9.460472 10.077318 9.149279 10.118830 29 C 6.301406 8.708002 8.894206 8.408576 9.369335 30 C 4.984688 7.551963 7.670459 7.023899 7.983277 31 C 8.201369 10.727603 11.344763 10.580448 11.550381 32 H 7.353600 6.849254 5.312858 4.622742 3.684260 33 H 7.406803 7.274187 2.636081 4.949111 4.629910 34 H 2.937764 2.589710 4.464198 2.444257 2.783276 35 H 6.131811 2.693584 4.501120 6.009686 6.344060 36 H 3.746833 5.600244 3.120450 3.330843 4.069389 37 H 2.446242 6.533820 8.120390 5.261259 6.112230 38 H 4.426516 8.121224 9.446612 7.186929 8.107085 39 H 6.781201 9.962619 11.192852 9.467062 10.414477 40 H 7.129267 9.175174 9.048495 9.032862 9.976904 41 H 4.916752 7.105001 6.747049 6.577919 7.510292 42 H 5.281075 6.501221 2.250405 3.355811 3.543344 43 H 4.721240 6.970915 3.798037 2.593361 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626479 6.143229 0.000000 10 N 15.698036 14.238666 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193371 14.600197 13 C 3.609803 2.430087 1.453920 4.889180 12.326508 14 C 4.486474 2.880748 2.439665 3.775063 11.375421 15 C 4.934563 3.746036 3.279894 3.615638 11.003968 16 C 5.574426 4.251379 4.213255 4.035670 11.158524 17 C 6.172451 5.211335 5.150311 4.823687 11.395132 18 C 6.436906 5.876196 5.513562 5.078580 11.246599 19 C 5.639489 5.326507 4.703843 5.040875 11.478315 20 C 4.723904 4.232987 3.487773 4.552420 11.529603 21 C 5.787412 4.346204 3.763531 2.408533 9.952750 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188482 7.251504 7.173744 2.306892 7.769129 24 C 9.305873 7.568108 7.248026 1.377289 6.864805 25 C 10.636287 8.980639 8.574179 2.458631 5.389956 26 C 11.809466 10.034532 9.734380 3.739736 4.831925 27 C 13.046621 11.337573 10.969818 4.878113 3.509088 28 C 13.227087 11.690747 11.177353 5.072406 2.596084 29 C 12.199750 10.809104 10.191131 4.224506 3.511077 30 C 10.870120 9.435242 8.851049 2.838968 4.834822 31 C 14.590730 13.100121 12.550106 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199893 33 H 2.150171 3.226541 2.130195 7.327884 14.507257 34 H 5.887568 4.241424 4.478797 4.138257 11.253188 35 H 7.485995 6.960733 6.590435 5.458453 10.935090 36 H 6.039368 4.893833 4.043424 2.559216 9.706378 37 H 10.045543 8.026961 8.065921 3.349602 7.732666 38 H 11.842588 9.939701 9.776905 4.093351 5.635995 39 H 13.956351 12.175148 11.872958 5.844340 3.485513 40 H 12.526368 11.292012 10.572958 4.859948 3.488831 41 H 10.094553 8.810807 8.125439 2.462820 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117725 43 H 4.149552 2.779419 2.084640 5.089588 12.393353 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616542 1.516420 0.000000 15 C 4.676453 4.121069 2.677142 1.553053 0.000000 16 C 5.084970 5.052643 3.893977 2.587388 1.485555 17 C 5.818168 5.750220 4.987496 3.821170 2.458094 18 C 6.383586 5.879923 5.296542 4.360877 2.818451 19 C 5.804014 4.925497 4.470898 3.850265 2.411076 20 C 4.852972 3.857257 3.146965 2.660951 1.475788 21 C 5.493309 4.794938 2.597010 1.473003 1.573814 22 C 6.621921 6.175716 3.877497 2.617573 2.674754 23 C 8.504894 8.400170 6.078517 4.784725 4.870688 24 C 8.806227 8.377457 6.026150 4.829347 4.735237 25 C 10.208458 9.648530 7.300153 6.183179 5.981308 26 C 11.287498 10.866866 8.476162 7.327370 7.203237 27 C 12.582484 12.059981 9.678812 8.578313 8.383221 28 C 12.899462 12.168103 9.857095 8.844622 8.528445 29 C 11.976198 11.101392 8.873593 7.931221 7.533707 30 C 10.609639 9.796486 7.547516 6.560833 6.197721 31 C 14.300697 13.508032 11.218209 10.242796 9.892358 32 H 1.080182 3.133708 4.461612 4.886379 5.452452 33 H 3.149318 1.080264 2.877211 4.056274 4.413435 34 H 5.162600 5.477427 4.171669 2.768570 2.226983 35 H 7.455782 6.930105 6.315237 5.339873 3.789323 36 H 5.967245 4.896830 2.761733 2.186802 2.209698 37 H 9.274326 9.322546 7.023347 5.725126 5.841819 38 H 11.206984 10.976353 8.572844 7.378626 7.373191 39 H 13.433224 12.999183 10.594048 9.473645 9.324864 40 H 12.412906 11.386668 9.261967 8.416083 7.936767 41 H 9.936242 8.986142 6.835900 5.934082 5.485796 42 H 4.143720 2.666386 1.087470 2.175094 2.893810 43 H 3.891679 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328181 0.000000 21 C 2.637010 3.726088 4.042546 3.613484 2.649808 22 C 3.097466 4.134107 4.642042 4.571631 3.881652 23 C 4.721931 5.567237 6.298820 6.602576 6.140445 24 C 4.844737 5.579284 6.000376 6.180885 5.787931 25 C 6.109232 6.671956 6.904167 7.109127 6.860876 26 C 7.188816 7.741376 8.087647 8.399755 8.168877 27 C 8.398807 8.849465 9.062692 9.375846 9.234555 28 C 8.675177 9.027063 9.014342 9.239458 9.182019 29 C 7.814292 8.138831 7.978458 8.091709 8.048270 30 C 6.498170 6.920130 6.855291 6.943170 6.804786 31 C 10.044046 10.325538 10.229849 10.459412 10.468133 32 H 5.624433 6.287767 6.981535 6.550990 5.704008 33 H 5.514425 6.119467 5.998738 4.877369 3.860805 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355793 3.681811 2.727955 37 H 5.539051 6.326087 7.147846 7.559098 7.142762 38 H 7.240791 7.868345 8.398565 8.772607 8.478683 39 H 9.265852 9.718688 10.004108 10.373775 10.232453 40 H 8.309692 8.546220 8.204821 8.237459 8.268685 41 H 5.939074 6.334885 6.119297 6.073839 5.937198 42 H 4.303687 5.240184 5.250429 4.226600 2.929205 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096656 4.721581 3.025698 2.507502 1.400684 27 C 7.281070 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485285 5.516005 4.953152 3.763722 2.421258 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324205 7.341397 9.051952 9.477345 10.910690 33 H 4.998292 6.448932 8.781625 8.594247 9.768837 34 H 2.970099 3.079346 4.282576 4.706850 6.058662 35 H 4.837278 5.239376 6.648691 6.261106 6.979175 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930874 3.482096 1.079996 2.211058 2.944124 38 H 6.291624 4.839802 2.726316 2.734084 2.161073 39 H 8.226943 6.869236 5.072844 4.655651 3.406704 40 H 6.948316 6.154776 5.896345 4.634406 3.406191 41 H 4.465014 3.728545 4.034511 2.672443 2.145048 42 H 2.753041 4.145750 6.481581 6.199494 7.340946 43 H 3.075690 4.099446 6.078717 6.108568 7.375720 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250782 13.642159 12.773129 11.395623 33 H 11.045994 12.168946 12.156564 11.015750 9.766501 34 H 6.992568 8.273454 8.721568 8.003331 6.670841 35 H 8.112592 8.971668 8.841842 7.823208 6.825697 36 H 6.254490 7.317527 7.301004 6.214594 4.925024 37 H 2.915610 4.249231 5.284288 5.308990 4.310459 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599212 9.712127 9.736585 8.651646 7.385979 43 H 8.464743 9.675936 9.927457 9.023872 7.714119 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447753 4.164686 0.000000 34 H 10.120237 5.568080 6.084493 0.000000 35 H 9.972333 8.027454 6.989955 4.185319 0.000000 36 H 8.620001 6.894581 4.867185 3.980561 5.076007 37 H 6.627174 9.741467 9.759457 4.971502 7.439481 38 H 4.588164 11.771709 11.254468 6.884106 8.488941 39 H 2.671707 14.061522 13.147383 9.059991 9.897146 40 H 2.672988 13.255538 11.202660 8.618596 7.984042 41 H 4.603759 10.770569 8.884736 6.262355 6.127495 42 H 11.043854 5.193271 2.569259 4.791075 6.209952 43 H 11.286502 4.795489 3.539417 4.764882 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604174 2.256738 0.000000 39 H 8.317328 4.704452 2.463048 0.000000 40 H 6.537940 6.330768 4.956913 4.297225 0.000000 41 H 4.120651 4.780235 4.292873 4.957263 2.486895 42 H 2.494098 7.490630 8.827278 10.679383 8.919887 43 H 3.224982 6.962235 8.493969 10.543530 9.465126 41 42 43 41 H 0.000000 42 H 6.569545 0.000000 43 H 7.090043 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344869177 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000035 0.000025 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1204 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2425 1974. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001880 -0.000000491 0.000000171 2 9 -0.000000641 -0.000002774 0.000000399 3 9 -0.000001934 0.000001273 -0.000000361 4 8 0.000001345 0.000000710 -0.000000081 5 1 0.000001403 0.000000777 0.000000007 6 7 -0.000000562 0.000002332 -0.000000420 7 7 0.000000773 0.000001646 -0.000000185 8 7 -0.000000058 0.000002146 -0.000000310 9 7 0.000000233 -0.000000010 0.000000019 10 7 -0.000000381 -0.000001651 0.000000196 11 6 0.000000356 0.000001687 -0.000000216 12 6 -0.000000832 0.000002416 -0.000000335 13 6 0.000000036 0.000002123 -0.000000351 14 6 0.000000239 0.000000886 -0.000000181 15 6 -0.000000528 0.000000127 0.000000009 16 6 -0.000000298 -0.000000988 0.000000137 17 6 -0.000000997 -0.000001780 0.000000216 18 6 -0.000002130 -0.000001577 0.000000126 19 6 -0.000002510 -0.000000487 -0.000000058 20 6 -0.000001786 0.000000243 -0.000000071 21 6 -0.000000084 0.000000655 -0.000000196 22 6 0.000000530 0.000000099 0.000000068 23 6 0.000001903 -0.000000904 0.000000163 24 6 0.000000961 -0.000000576 0.000000115 25 6 0.000000686 -0.000000809 0.000000166 26 6 0.000001427 -0.000001258 0.000000263 27 6 0.000001169 -0.000001476 0.000000294 28 6 0.000000127 -0.000001252 0.000000167 29 6 -0.000000649 -0.000000788 0.000000098 30 6 -0.000000346 -0.000000600 0.000000066 31 6 -0.000000188 -0.000001443 0.000000284 32 1 0.000000855 0.000001451 -0.000000186 33 1 -0.000001546 0.000002885 -0.000000511 34 1 0.000000619 -0.000001196 0.000000221 35 1 -0.000002571 -0.000002263 0.000000181 36 1 -0.000000653 0.000001215 -0.000000189 37 1 0.000002572 -0.000001341 0.000000338 38 1 0.000002246 -0.000001447 0.000000338 39 1 0.000001763 -0.000001821 0.000000372 40 1 -0.000001455 -0.000000607 0.000000018 41 1 -0.000000950 -0.000000229 -0.000000029 42 1 -0.000000743 0.000002439 -0.000000396 43 1 0.000000718 0.000002658 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000023 Search for a local minimum. Step number 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 65 DE= 1.55D-11 DEPred=-6.74D-11 R=-2.29D-01 Trust test=-2.29D-01 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00074 0.00225 0.00261 0.01033 0.01109 Eigenvalues --- 0.01343 0.01629 0.01649 0.01706 0.01807 Eigenvalues --- 0.01871 0.01907 0.01997 0.02051 0.02091 Eigenvalues --- 0.02132 0.02146 0.02161 0.02189 0.02204 Eigenvalues --- 0.02215 0.02242 0.02289 0.02380 0.02470 Eigenvalues --- 0.02516 0.02540 0.02620 0.02638 0.03224 Eigenvalues --- 0.03380 0.03490 0.04808 0.05350 0.05814 Eigenvalues --- 0.05986 0.06445 0.06597 0.07360 0.07525 Eigenvalues --- 0.08228 0.09066 0.09208 0.10887 0.12491 Eigenvalues --- 0.13293 0.14188 0.15542 0.15816 0.15976 Eigenvalues --- 0.16001 0.16008 0.16020 0.16098 0.16159 Eigenvalues --- 0.16187 0.17317 0.18187 0.20561 0.21541 Eigenvalues --- 0.22006 0.22241 0.22601 0.23010 0.23757 Eigenvalues --- 0.23894 0.24218 0.24519 0.24662 0.24923 Eigenvalues --- 0.25197 0.25452 0.25996 0.27768 0.27926 Eigenvalues --- 0.29245 0.29873 0.30664 0.31346 0.32956 Eigenvalues --- 0.33347 0.33512 0.34333 0.34846 0.35018 Eigenvalues --- 0.35099 0.35238 0.35298 0.35395 0.35438 Eigenvalues --- 0.35477 0.35595 0.35657 0.35906 0.35940 Eigenvalues --- 0.36149 0.37294 0.37717 0.40258 0.42133 Eigenvalues --- 0.42508 0.43650 0.45803 0.46101 0.46408 Eigenvalues --- 0.47039 0.48155 0.48621 0.49017 0.49652 Eigenvalues --- 0.51294 0.51355 0.51959 0.53251 0.53956 Eigenvalues --- 0.55461 0.56014 0.56931 0.59677 0.61618 Eigenvalues --- 0.64472 0.67970 1.29662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.16773870D-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: 0.92257 0.07743 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 -0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 -0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 -0.00000 -0.00000 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D94 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00000 0.00000 3.12748 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D103 3.13524 0.00000 0.00000 -0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 -0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.731476D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578313 5.333679 7.261296 2 9 0 -1.127514 7.968460 3.817399 3 9 0 3.875583 9.622281 3.827622 4 8 0 3.099147 5.642121 4.899179 5 1 0 3.278951 5.389134 3.971797 6 7 0 5.299216 7.394283 0.962006 7 7 0 4.424367 5.993430 2.492942 8 7 0 4.969130 7.070862 3.098485 9 7 0 2.035434 7.549766 8.474667 10 7 0 -0.329102 9.373854 15.482048 11 6 0 4.644345 6.235766 1.212880 12 6 0 5.481515 7.894424 2.169883 13 6 0 4.924531 7.192397 4.546630 14 6 0 3.516939 6.947936 5.055012 15 6 0 2.405365 8.022705 4.909235 16 6 0 1.045693 7.535075 4.562274 17 6 0 0.101548 8.395027 4.137206 18 6 0 0.338435 9.827058 4.264429 19 6 0 1.627527 10.192314 4.201381 20 6 0 2.655289 9.363442 4.345395 21 6 0 3.040037 7.600901 6.286247 22 6 0 2.257430 6.937834 7.349619 23 6 0 0.953170 5.546244 8.843934 24 6 0 1.296774 6.773815 9.340234 25 6 0 0.946969 7.315623 10.666764 26 6 0 0.339311 6.516331 11.643391 27 6 0 0.007435 7.041406 12.882023 28 6 0 0.286487 8.384016 13.162366 29 6 0 0.898647 9.190809 12.197723 30 6 0 1.225227 8.656073 10.960504 31 6 0 -0.054509 8.932872 14.447544 32 1 0 4.320337 5.552485 0.441557 33 1 0 5.958833 8.830788 2.419605 34 1 0 0.815534 6.482159 4.667146 35 1 0 -0.478141 10.461994 4.602253 36 1 0 3.661860 8.394634 6.688464 37 1 0 0.371207 4.766006 9.311842 38 1 0 0.130350 5.471083 11.442033 39 1 0 -0.461861 6.420074 13.636414 40 1 0 1.113073 10.229610 12.422677 41 1 0 1.699501 9.270403 10.204418 42 1 0 5.293348 8.179785 4.814269 43 1 0 5.569268 6.427041 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111164 0.000000 3 F 5.954802 5.269364 0.000000 4 O 2.826246 4.944367 4.194373 0.000000 5 H 3.703518 5.108198 4.277416 0.977941 0.000000 6 N 7.600807 7.055906 3.899033 4.838565 4.142577 7 N 5.592181 6.039728 3.905265 2.769405 1.965748 8 N 5.643088 6.204158 2.870056 2.963214 2.539210 9 N 2.567542 5.645325 5.410776 4.189835 5.146893 10 N 9.356389 11.776104 12.392205 11.733535 12.703618 11 C 6.840880 6.565066 4.346993 4.040897 3.192602 12 C 6.907597 6.811685 2.883159 4.265865 3.791393 13 C 4.692699 6.145022 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928760 16 C 3.523428 2.337839 3.592272 2.813086 3.152961 17 C 4.616560 1.339712 3.980620 4.140616 4.377059 18 C 5.541567 2.408988 3.569895 5.053528 5.331738 19 C 5.742110 3.561350 2.349125 4.832892 5.084333 20 C 5.089336 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857859 3.290737 2.400889 3.210244 22 C 1.744223 4.999661 4.714779 2.896898 3.853785 23 C 1.714856 5.955035 7.093515 4.491715 5.401079 24 C 2.544650 6.148663 6.719592 4.924658 5.887825 25 C 3.990478 7.186340 7.789179 6.379461 7.346569 26 C 4.704950 8.093603 9.123508 7.339301 8.292491 27 C 6.080836 9.182317 10.178687 8.674242 9.634570 28 C 6.767274 9.460470 10.077319 9.149279 10.118829 29 C 6.301406 8.708002 8.894207 8.408575 9.369335 30 C 4.984688 7.551964 7.670460 7.023898 7.983276 31 C 8.201369 10.727601 11.344763 10.580447 11.550381 32 H 7.353598 6.849257 5.312859 4.622741 3.684259 33 H 7.406801 7.274184 2.636077 4.949110 4.629908 34 H 2.937763 2.589710 4.464198 2.444257 2.783278 35 H 6.131812 2.693583 4.501120 6.009686 6.344061 36 H 3.746832 5.600244 3.120451 3.330843 4.069389 37 H 2.446241 6.533818 8.120390 5.261257 6.112229 38 H 4.426516 8.121217 9.446612 7.186929 8.107085 39 H 6.781202 9.962613 11.192853 9.467062 10.414477 40 H 7.129267 9.175175 9.048496 9.032861 9.976903 41 H 4.916752 7.105004 6.747050 6.577918 7.510291 42 H 5.281074 6.501220 2.250405 3.355811 3.543344 43 H 4.721239 6.970915 3.798038 2.593362 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192468 6.626479 6.143229 0.000000 10 N 15.698035 14.238666 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433467 12 C 1.319978 2.199025 1.342794 7.193370 14.600196 13 C 3.609803 2.430086 1.453920 4.889180 12.326508 14 C 4.486473 2.880748 2.439665 3.775063 11.375421 15 C 4.934562 3.746038 3.279894 3.615637 11.003967 16 C 5.574425 4.251382 4.213256 4.035669 11.158522 17 C 6.172450 5.211338 5.150311 4.823687 11.395131 18 C 6.436905 5.876199 5.513563 5.078580 11.246599 19 C 5.639489 5.326510 4.703844 5.040875 11.478315 20 C 4.723903 4.232990 3.487773 4.552420 11.529602 21 C 5.787411 4.346204 3.763530 2.408532 9.952750 22 C 7.089599 5.401373 5.044120 1.299799 8.874725 23 C 9.188480 7.251502 7.173742 2.306892 7.769129 24 C 9.305871 7.568108 7.248025 1.377289 6.864805 25 C 10.636286 8.980638 8.574178 2.458631 5.389956 26 C 11.809465 10.034532 9.734380 3.739737 4.831925 27 C 13.046620 11.337572 10.969817 4.878113 3.509088 28 C 13.227086 11.690747 11.177353 5.072406 2.596084 29 C 12.199749 10.809103 10.191130 4.224506 3.511077 30 C 10.870118 9.435241 8.851048 2.838967 4.834822 31 C 14.590729 13.100120 12.550106 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199892 33 H 2.150171 3.226541 2.130195 7.327883 14.507256 34 H 5.887567 4.241426 4.478798 4.138256 11.253186 35 H 7.485994 6.960736 6.590436 5.458454 10.935090 36 H 6.039368 4.893833 4.043424 2.559216 9.706378 37 H 10.045541 8.026959 8.065920 3.349602 7.732667 38 H 11.842587 9.939701 9.776905 4.093352 5.635995 39 H 13.956351 12.175147 11.872958 5.844340 3.485513 40 H 12.526367 11.292012 10.572957 4.859948 3.488831 41 H 10.094551 8.810807 8.125438 2.462820 5.655025 42 H 3.931536 3.305122 2.068511 4.940591 12.117725 43 H 4.149553 2.779418 2.084640 5.089588 12.393352 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616541 1.516420 0.000000 15 C 4.676453 4.121068 2.677142 1.553054 0.000000 16 C 5.084972 5.052641 3.893977 2.587388 1.485555 17 C 5.818169 5.750218 4.987496 3.821170 2.458094 18 C 6.383587 5.879921 5.296542 4.360878 2.818451 19 C 5.804016 4.925495 4.470899 3.850266 2.411076 20 C 4.852973 3.857255 3.146965 2.660951 1.475788 21 C 5.493309 4.794937 2.597010 1.473003 1.573814 22 C 6.621920 6.175715 3.877497 2.617573 2.674753 23 C 8.504892 8.400168 6.078516 4.784724 4.870687 24 C 8.806226 8.377456 6.026150 4.829346 4.735236 25 C 10.208457 9.648529 7.300153 6.183179 5.981307 26 C 11.287497 10.866865 8.476163 7.327370 7.203236 27 C 12.582483 12.059981 9.678813 8.578313 8.383220 28 C 12.899461 12.168102 9.857095 8.844622 8.528444 29 C 11.976197 11.101391 8.873591 7.931220 7.533707 30 C 10.609638 9.796485 7.547515 6.560832 6.197721 31 C 14.300697 13.508031 11.218208 10.242796 9.892357 32 H 1.080182 3.133708 4.461612 4.886379 5.452453 33 H 3.149318 1.080264 2.877211 4.056273 4.413433 34 H 5.162601 5.477426 4.171669 2.768570 2.226983 35 H 7.455783 6.930104 6.315237 5.339874 3.789324 36 H 5.967245 4.896829 2.761733 2.186802 2.209698 37 H 9.274324 9.322544 7.023346 5.725125 5.841818 38 H 11.206983 10.976353 8.572846 7.378626 7.373190 39 H 13.433223 12.999183 10.594049 9.473645 9.324863 40 H 12.412905 11.386666 9.261965 8.416083 7.936767 41 H 9.936241 8.986140 6.835898 5.934081 5.485797 42 H 4.143720 2.666386 1.087470 2.175094 2.893810 43 H 3.891679 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637010 3.726088 4.042546 3.613484 2.649808 22 C 3.097465 4.134106 4.642042 4.571632 3.881652 23 C 4.721930 5.567236 6.298820 6.602577 6.140444 24 C 4.844735 5.579283 6.000376 6.180885 5.787931 25 C 6.109231 6.671955 6.904167 7.109127 6.860876 26 C 7.188813 7.741373 8.087645 8.399754 8.168876 27 C 8.398804 8.849462 9.062690 9.375844 9.234554 28 C 8.675175 9.027061 9.014341 9.239457 9.182019 29 C 7.814292 8.138831 7.978459 8.091710 8.048270 30 C 6.498170 6.920130 6.855293 6.943171 6.804786 31 C 10.044045 10.325536 10.229849 10.459412 10.468133 32 H 5.624435 6.287770 6.981537 6.550993 5.704010 33 H 5.514422 6.119463 5.998734 4.877365 3.860802 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355794 3.681812 2.727956 37 H 5.539049 6.326086 7.147846 7.559098 7.142761 38 H 7.240787 7.868341 8.398561 8.772605 8.478682 39 H 9.265849 9.718684 10.004105 10.373773 10.232451 40 H 8.309692 8.546222 8.204823 8.237460 8.268685 41 H 5.939075 6.334888 6.119301 6.073842 5.937199 42 H 4.303687 5.240184 5.250428 4.226600 2.929204 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096656 4.721581 3.025698 2.507502 1.400684 27 C 7.281070 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210208 4.268737 2.793873 29 C 6.485285 5.516004 4.953153 3.763722 2.421258 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324205 7.341396 9.051950 9.477343 10.910689 33 H 4.998291 6.448930 8.781623 8.594245 9.768835 34 H 2.970098 3.079345 4.282574 4.706847 6.058660 35 H 4.837278 5.239376 6.648692 6.261106 6.979175 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930873 3.482096 1.079996 2.211058 2.944124 38 H 6.291625 4.839802 2.726316 2.734084 2.161074 39 H 8.226944 6.869236 5.072845 4.655651 3.406704 40 H 6.948315 6.154776 5.896345 4.634406 3.406192 41 H 4.465013 3.728544 4.034512 2.672443 2.145048 42 H 2.753041 4.145749 6.481580 6.199493 7.340946 43 H 3.075689 4.099445 6.078716 6.108568 7.375719 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927223 13.250781 13.642158 12.773128 11.395622 33 H 11.045994 12.168945 12.156563 11.015748 9.766500 34 H 6.992564 8.273451 8.721566 8.003330 6.670840 35 H 8.112589 8.971666 8.841842 7.823211 6.825699 36 H 6.254491 7.317528 7.301004 6.214594 4.925023 37 H 2.915610 4.249232 5.284289 5.308991 4.310459 38 H 1.084783 2.134149 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599213 9.712128 9.736585 8.651645 7.385977 43 H 8.464744 9.675937 9.927457 9.023870 7.714117 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120235 5.568082 6.084491 0.000000 35 H 9.972333 8.027456 6.989951 4.185319 0.000000 36 H 8.620001 6.894581 4.867184 3.980560 5.076007 37 H 6.627174 9.741464 9.759455 4.971499 7.439482 38 H 4.588164 11.771707 11.254468 6.884101 8.488937 39 H 2.671707 14.061521 13.147382 9.059987 9.897143 40 H 2.672988 13.255537 11.202658 8.618595 7.984046 41 H 4.603759 10.770569 8.884734 6.262355 6.127501 42 H 11.043854 5.193271 2.569259 4.791074 6.209952 43 H 11.286501 4.795488 3.539418 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604176 2.256737 0.000000 39 H 8.317329 4.704452 2.463048 0.000000 40 H 6.537939 6.330769 4.956913 4.297225 0.000000 41 H 4.120650 4.780235 4.292873 4.957263 2.486895 42 H 2.494097 7.490629 8.827280 10.679384 8.919885 43 H 3.224981 6.962233 8.493972 10.543531 9.465123 41 42 43 41 H 0.000000 42 H 6.569543 0.000000 43 H 7.090040 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345726466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2173 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2842 107. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001849 -0.000000457 0.000000213 2 9 -0.000000651 -0.000002777 0.000000385 3 9 -0.000001955 0.000001276 -0.000000300 4 8 0.000001358 0.000000720 -0.000000080 5 1 0.000001403 0.000000764 -0.000000016 6 7 -0.000000498 0.000002294 -0.000000493 7 7 0.000000763 0.000001823 -0.000000205 8 7 -0.000000040 0.000002059 -0.000000391 9 7 0.000000228 -0.000000035 -0.000000041 10 7 -0.000000385 -0.000001654 0.000000186 11 6 0.000000305 0.000001607 -0.000000231 12 6 -0.000000823 0.000002433 -0.000000165 13 6 0.000000029 0.000002140 -0.000000378 14 6 0.000000261 0.000000946 -0.000000108 15 6 -0.000000561 0.000000091 -0.000000010 16 6 -0.000000274 -0.000000995 0.000000105 17 6 -0.000000980 -0.000001738 0.000000210 18 6 -0.000002172 -0.000001633 0.000000156 19 6 -0.000002478 -0.000000500 -0.000000035 20 6 -0.000001775 0.000000227 -0.000000150 21 6 -0.000000037 0.000000680 -0.000000130 22 6 0.000000546 0.000000128 0.000000043 23 6 0.000001862 -0.000000919 0.000000214 24 6 0.000000979 -0.000000617 0.000000131 25 6 0.000000671 -0.000000825 0.000000185 26 6 0.000001454 -0.000001281 0.000000307 27 6 0.000001196 -0.000001487 0.000000296 28 6 0.000000128 -0.000001270 0.000000156 29 6 -0.000000671 -0.000000778 0.000000082 30 6 -0.000000381 -0.000000543 0.000000055 31 6 -0.000000183 -0.000001430 0.000000298 32 1 0.000000845 0.000001458 -0.000000216 33 1 -0.000001532 0.000002866 -0.000000536 34 1 0.000000626 -0.000001173 0.000000214 35 1 -0.000002566 -0.000002243 0.000000183 36 1 -0.000000670 0.000001185 -0.000000212 37 1 0.000002563 -0.000001339 0.000000347 38 1 0.000002280 -0.000001453 0.000000341 39 1 0.000001789 -0.000001829 0.000000381 40 1 -0.000001480 -0.000000600 0.000000006 41 1 -0.000000975 -0.000000227 -0.000000033 42 1 -0.000000737 0.000002422 -0.000000400 43 1 0.000000692 0.000002683 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002866 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000044 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 66 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00060 0.00259 0.00376 0.01030 0.01103 Eigenvalues --- 0.01305 0.01628 0.01655 0.01699 0.01808 Eigenvalues --- 0.01862 0.01912 0.01998 0.02049 0.02092 Eigenvalues --- 0.02132 0.02146 0.02161 0.02189 0.02204 Eigenvalues --- 0.02216 0.02245 0.02296 0.02381 0.02475 Eigenvalues --- 0.02515 0.02545 0.02619 0.02636 0.03191 Eigenvalues --- 0.03293 0.03446 0.04805 0.05367 0.05815 Eigenvalues --- 0.05980 0.06389 0.06576 0.07329 0.07572 Eigenvalues --- 0.08233 0.08876 0.09220 0.10333 0.12320 Eigenvalues --- 0.13337 0.14116 0.15519 0.15820 0.15973 Eigenvalues --- 0.16001 0.16009 0.16020 0.16084 0.16113 Eigenvalues --- 0.16163 0.17234 0.18195 0.20541 0.21559 Eigenvalues --- 0.22006 0.22245 0.22666 0.22975 0.23764 Eigenvalues --- 0.23872 0.24223 0.24514 0.24661 0.24957 Eigenvalues --- 0.25231 0.25471 0.25992 0.27170 0.27850 Eigenvalues --- 0.29169 0.29769 0.30680 0.31168 0.32688 Eigenvalues --- 0.33339 0.33462 0.34313 0.34843 0.34976 Eigenvalues --- 0.35102 0.35225 0.35294 0.35392 0.35435 Eigenvalues --- 0.35456 0.35582 0.35651 0.35892 0.35931 Eigenvalues --- 0.36134 0.37225 0.37681 0.40278 0.42146 Eigenvalues --- 0.42502 0.43724 0.45800 0.46173 0.46303 Eigenvalues --- 0.46773 0.48075 0.48624 0.48801 0.49541 Eigenvalues --- 0.50787 0.51373 0.51952 0.53224 0.54034 Eigenvalues --- 0.55402 0.56069 0.56836 0.59671 0.61826 Eigenvalues --- 0.64465 0.67796 1.29618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.68636635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19828 0.80172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 0.00000 -0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 -0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 -0.00000 0.00000 -0.00000 2.93485 R22 2.78357 0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 0.00000 -0.00000 0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 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0.00000 -0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 -0.00000 0.00000 -3.12367 D93 3.13487 -0.00000 -0.00000 0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12748 0.00000 -0.00000 0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 -0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.889847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578314 5.333677 7.261297 2 9 0 -1.127513 7.968462 3.817400 3 9 0 3.875584 9.622280 3.827624 4 8 0 3.099147 5.642119 4.899178 5 1 0 3.278948 5.389134 3.971796 6 7 0 5.299217 7.394285 0.962005 7 7 0 4.424363 5.993433 2.492940 8 7 0 4.969129 7.070862 3.098484 9 7 0 2.035434 7.549765 8.474667 10 7 0 -0.329105 9.373856 15.482046 11 6 0 4.644341 6.235770 1.212878 12 6 0 5.481517 7.894424 2.169883 13 6 0 4.924532 7.192395 4.546629 14 6 0 3.516939 6.947935 5.055012 15 6 0 2.405366 8.022704 4.909235 16 6 0 1.045694 7.535075 4.562275 17 6 0 0.101549 8.395028 4.137207 18 6 0 0.338436 9.827058 4.264431 19 6 0 1.627529 10.192314 4.201384 20 6 0 2.655291 9.363441 4.345397 21 6 0 3.040038 7.600899 6.286247 22 6 0 2.257431 6.937832 7.349619 23 6 0 0.953171 5.546243 8.843935 24 6 0 1.296774 6.773814 9.340235 25 6 0 0.946969 7.315623 10.666764 26 6 0 0.339314 6.516331 11.643393 27 6 0 0.007438 7.041406 12.882024 28 6 0 0.286485 8.384017 13.162364 29 6 0 0.898642 9.190811 12.197720 30 6 0 1.225223 8.656074 10.960502 31 6 0 -0.054511 8.932874 14.447542 32 1 0 4.320331 5.552492 0.441554 33 1 0 5.958839 8.830786 2.419607 34 1 0 0.815534 6.482159 4.667147 35 1 0 -0.478139 10.461994 4.602256 36 1 0 3.661861 8.394632 6.688464 37 1 0 0.371207 4.766005 9.311843 38 1 0 0.130357 5.471081 11.442037 39 1 0 -0.461855 6.420074 13.636416 40 1 0 1.113065 10.229613 12.422672 41 1 0 1.699494 9.270405 10.204414 42 1 0 5.293349 8.179782 4.814269 43 1 0 5.569268 6.427037 4.988205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111165 0.000000 3 F 5.954803 5.269364 0.000000 4 O 2.826247 4.944367 4.194373 0.000000 5 H 3.703518 5.108196 4.277416 0.977941 0.000000 6 N 7.600809 7.055906 3.899033 4.838567 4.142578 7 N 5.592182 6.039723 3.905262 2.769405 1.965748 8 N 5.643088 6.204157 2.870055 2.963214 2.539211 9 N 2.567542 5.645324 5.410775 4.189835 5.146893 10 N 9.356389 11.776101 12.392202 11.733536 12.703618 11 C 6.840881 6.565063 4.346991 4.040898 3.192603 12 C 6.907598 6.811687 2.883160 4.265866 3.791395 13 C 4.692699 6.145022 2.742554 2.420677 2.508013 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928759 16 C 3.523429 2.337839 3.592272 2.813086 3.152960 17 C 4.616561 1.339712 3.980620 4.140616 4.377057 18 C 5.541568 2.408988 3.569895 5.053527 5.331737 19 C 5.742111 3.561350 2.349125 4.832892 5.084332 20 C 5.089337 4.066245 1.350631 3.788392 4.040253 21 C 2.868389 4.857859 3.290737 2.400889 3.210244 22 C 1.744223 4.999661 4.714778 2.896898 3.853785 23 C 1.714856 5.955035 7.093515 4.491716 5.401080 24 C 2.544650 6.148662 6.719590 4.924658 5.887825 25 C 3.990478 7.186338 7.789178 6.379461 7.346570 26 C 4.704950 8.093604 9.123507 7.339302 8.292492 27 C 6.080836 9.182317 10.178685 8.674243 9.634571 28 C 6.767274 9.460467 10.077317 9.149279 10.118830 29 C 6.301406 8.707997 8.894204 8.408576 9.369335 30 C 4.984688 7.551959 7.670458 7.023899 7.983276 31 C 8.201369 10.727597 11.344761 10.580448 11.550381 32 H 7.353600 6.849252 5.312857 4.622742 3.684260 33 H 7.406803 7.274188 2.636081 4.949112 4.629910 34 H 2.937764 2.589710 4.464198 2.444257 2.783276 35 H 6.131813 2.693583 4.501120 6.009686 6.344060 36 H 3.746832 5.600244 3.120450 3.330843 4.069389 37 H 2.446242 6.533819 8.120389 5.261258 6.112230 38 H 4.426516 8.121221 9.446611 7.186930 8.107086 39 H 6.781202 9.962614 11.192851 9.467063 10.414477 40 H 7.129267 9.175168 9.048493 9.032861 9.976904 41 H 4.916752 7.104996 6.747047 6.577919 7.510291 42 H 5.281074 6.501221 2.250406 3.355811 3.543344 43 H 4.721239 6.970915 3.798038 2.593361 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626478 6.143229 0.000000 10 N 15.698034 14.238666 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433467 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430086 1.453920 4.889180 12.326508 14 C 4.486473 2.880747 2.439665 3.775063 11.375421 15 C 4.934562 3.746035 3.279893 3.615636 11.003966 16 C 5.574426 4.251378 4.213255 4.035668 11.158520 17 C 6.172451 5.211333 5.150310 4.823685 11.395127 18 C 6.436905 5.876195 5.513562 5.078578 11.246594 19 C 5.639488 5.326506 4.703843 5.040873 11.478311 20 C 4.723903 4.232986 3.487772 4.552419 11.529600 21 C 5.787411 4.346203 3.763530 2.408532 9.952750 22 C 7.089600 5.401372 5.044121 1.299799 8.874725 23 C 9.188482 7.251503 7.173743 2.306892 7.769129 24 C 9.305872 7.568108 7.248025 1.377289 6.864805 25 C 10.636286 8.980638 8.574178 2.458631 5.389956 26 C 11.809465 10.034532 9.734380 3.739737 4.831925 27 C 13.046620 11.337572 10.969817 4.878113 3.509088 28 C 13.227086 11.690746 11.177353 5.072406 2.596084 29 C 12.199748 10.809103 10.191131 4.224506 3.511077 30 C 10.870118 9.435241 8.851048 2.838967 4.834822 31 C 14.590729 13.100120 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587244 16.199891 33 H 2.150171 3.226541 2.130195 7.327884 14.507256 34 H 5.887568 4.241423 4.478797 4.138255 11.253184 35 H 7.485994 6.960731 6.590435 5.458452 10.935085 36 H 6.039368 4.893832 4.043423 2.559216 9.706378 37 H 10.045542 8.026960 8.065921 3.349602 7.732667 38 H 11.842588 9.939702 9.776905 4.093351 5.635995 39 H 13.956351 12.175148 11.872958 5.844340 3.485513 40 H 12.526366 11.292011 10.572957 4.859948 3.488831 41 H 10.094551 8.810806 8.125438 2.462820 5.655025 42 H 3.931536 3.305122 2.068511 4.940591 12.117725 43 H 4.149552 2.779419 2.084640 5.089589 12.393354 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066965 3.616542 1.516420 0.000000 15 C 4.676452 4.121069 2.677142 1.553053 0.000000 16 C 5.084970 5.052643 3.893977 2.587388 1.485555 17 C 5.818166 5.750220 4.987496 3.821169 2.458094 18 C 6.383584 5.879923 5.296542 4.360877 2.818451 19 C 5.804012 4.925497 4.470899 3.850266 2.411076 20 C 4.852971 3.857257 3.146965 2.660951 1.475788 21 C 5.493308 4.794938 2.597010 1.473003 1.573814 22 C 6.621920 6.175716 3.877497 2.617573 2.674753 23 C 8.504893 8.400169 6.078516 4.784725 4.870687 24 C 8.806226 8.377456 6.026150 4.829346 4.735236 25 C 10.208457 9.648529 7.300153 6.183179 5.981306 26 C 11.287498 10.866866 8.476163 7.327370 7.203236 27 C 12.582483 12.059981 9.678813 8.578313 8.383219 28 C 12.899461 12.168102 9.857096 8.844622 8.528443 29 C 11.976197 11.101391 8.873593 7.931221 7.533705 30 C 10.609638 9.796485 7.547516 6.560832 6.197719 31 C 14.300696 13.508031 11.218209 10.242796 9.892356 32 H 1.080182 3.133708 4.461612 4.886378 5.452451 33 H 3.149318 1.080264 2.877210 4.056274 4.413435 34 H 5.162600 5.477428 4.171669 2.768570 2.226983 35 H 7.455780 6.930105 6.315237 5.339874 3.789324 36 H 5.967244 4.896829 2.761733 2.186802 2.209698 37 H 9.274325 9.322546 7.023346 5.725125 5.841819 38 H 11.206984 10.976353 8.572845 7.378626 7.373191 39 H 13.433224 12.999183 10.594049 9.473645 9.324863 40 H 12.412904 11.386666 9.261967 8.416083 7.936764 41 H 9.936240 8.986140 6.835900 5.934082 5.485794 42 H 4.143720 2.666386 1.087470 2.175094 2.893810 43 H 3.891680 3.178657 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637010 3.726088 4.042546 3.613484 2.649808 22 C 3.097465 4.134106 4.642042 4.571631 3.881652 23 C 4.721930 5.567236 6.298820 6.602576 6.140444 24 C 4.844735 5.579282 6.000374 6.180884 5.787930 25 C 6.109230 6.671953 6.904164 7.109125 6.860875 26 C 7.188813 7.741373 8.087644 8.399753 8.168875 27 C 8.398804 8.849461 9.062689 9.375843 9.234553 28 C 8.675173 9.027058 9.014338 9.239454 9.182016 29 C 7.814289 8.138827 7.978454 8.091705 8.048267 30 C 6.498167 6.920125 6.855287 6.943167 6.804783 31 C 10.044043 10.325533 10.229845 10.459408 10.468130 32 H 5.624432 6.287765 6.981532 6.550989 5.704006 33 H 5.514425 6.119467 5.998738 4.877369 3.860806 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355793 3.681812 2.727955 37 H 5.539050 6.326087 7.147846 7.559098 7.142761 38 H 7.240789 7.868343 8.398563 8.772606 8.478682 39 H 9.265849 9.718685 10.004105 10.373773 10.232451 40 H 8.309688 8.546215 8.204816 8.237454 8.268681 41 H 5.939070 6.334881 6.119293 6.073835 5.937195 42 H 4.303687 5.240184 5.250429 4.226600 2.929205 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096656 4.721581 3.025699 2.507502 1.400684 27 C 7.281069 5.973332 4.408638 3.778659 2.421836 28 C 7.448243 6.305877 5.210208 4.268737 2.793873 29 C 6.485285 5.516004 4.953153 3.763722 2.421258 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324204 7.341396 9.051951 9.477344 10.910689 33 H 4.998292 6.448931 8.781624 8.594246 9.768836 34 H 2.970098 3.079345 4.282575 4.706847 6.058659 35 H 4.837278 5.239376 6.648691 6.261104 6.979172 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930873 3.482096 1.079996 2.211058 2.944124 38 H 6.291624 4.839802 2.726317 2.734084 2.161074 39 H 8.226943 6.869236 5.072845 4.655651 3.406704 40 H 6.948315 6.154776 5.896345 4.634406 3.406191 41 H 4.465014 3.728544 4.034511 2.672443 2.145048 42 H 2.753041 4.145749 6.481580 6.199493 7.340946 43 H 3.075689 4.099446 6.078717 6.108569 7.375721 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927224 13.250781 13.642158 12.773127 11.395621 33 H 11.045994 12.168945 12.156564 11.015749 9.766501 34 H 6.992565 8.273451 8.721564 8.003327 6.670838 35 H 8.112589 8.971664 8.841838 7.823203 6.825692 36 H 6.254490 7.317528 7.301004 6.214594 4.925024 37 H 2.915610 4.249232 5.284289 5.308991 4.310459 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599212 9.712128 9.736585 8.651646 7.385978 43 H 8.464745 9.675938 9.927459 9.023874 7.714121 31 32 33 34 35 31 C 0.000000 32 H 15.057687 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120233 5.568080 6.084494 0.000000 35 H 9.972328 8.027451 6.989955 4.185318 0.000000 36 H 8.620001 6.894580 4.867184 3.980560 5.076007 37 H 6.627174 9.741466 9.759456 4.971500 7.439482 38 H 4.588164 11.771709 11.254468 6.884103 8.488939 39 H 2.671707 14.061522 13.147382 9.059988 9.897143 40 H 2.672988 13.255536 11.202659 8.618592 7.984037 41 H 4.603759 10.770567 8.884735 6.262351 6.127491 42 H 11.043854 5.193271 2.569259 4.791075 6.209953 43 H 11.286504 4.795489 3.539417 4.764882 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604174 2.256738 0.000000 39 H 8.317329 4.704452 2.463048 0.000000 40 H 6.537940 6.330768 4.956913 4.297225 0.000000 41 H 4.120651 4.780235 4.292873 4.957263 2.486895 42 H 2.494097 7.490629 8.827278 10.679383 8.919887 43 H 3.224982 6.962234 8.493971 10.543531 9.465127 41 42 43 41 H 0.000000 42 H 6.569545 0.000000 43 H 7.090044 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253062 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4346366670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3057 2916. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2523 1763. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001857 -0.000000426 0.000000194 2 9 -0.000000623 -0.000002778 0.000000397 3 9 -0.000001986 0.000001262 -0.000000314 4 8 0.000001337 0.000000730 -0.000000086 5 1 0.000001426 0.000000763 0.000000019 6 7 -0.000000535 0.000002381 -0.000000590 7 7 0.000001004 0.000001799 -0.000000133 8 7 -0.000000081 0.000002061 -0.000000499 9 7 0.000000247 -0.000000037 -0.000000028 10 7 -0.000000360 -0.000001687 0.000000197 11 6 0.000000318 0.000001459 -0.000000128 12 6 -0.000000983 0.000002501 -0.000000034 13 6 0.000000047 0.000002154 -0.000000449 14 6 0.000000264 0.000000916 -0.000000126 15 6 -0.000000556 0.000000095 0.000000011 16 6 -0.000000310 -0.000000977 0.000000112 17 6 -0.000000977 -0.000001760 0.000000212 18 6 -0.000002208 -0.000001647 0.000000142 19 6 -0.000002504 -0.000000475 -0.000000067 20 6 -0.000001691 0.000000223 -0.000000113 21 6 -0.000000078 0.000000680 -0.000000133 22 6 0.000000546 0.000000113 0.000000039 23 6 0.000001865 -0.000000915 0.000000205 24 6 0.000000961 -0.000000623 0.000000137 25 6 0.000000669 -0.000000827 0.000000169 26 6 0.000001375 -0.000001257 0.000000270 27 6 0.000001117 -0.000001569 0.000000236 28 6 0.000000152 -0.000001297 0.000000093 29 6 -0.000000550 -0.000000756 0.000000032 30 6 -0.000000310 -0.000000564 0.000000078 31 6 -0.000000239 -0.000001342 0.000000441 32 1 0.000000878 0.000001434 -0.000000234 33 1 -0.000001571 0.000002891 -0.000000565 34 1 0.000000630 -0.000001166 0.000000221 35 1 -0.000002559 -0.000002244 0.000000168 36 1 -0.000000674 0.000001193 -0.000000209 37 1 0.000002568 -0.000001339 0.000000348 38 1 0.000002229 -0.000001434 0.000000324 39 1 0.000001737 -0.000001818 0.000000381 40 1 -0.000001432 -0.000000598 0.000000041 41 1 -0.000000935 -0.000000239 -0.000000009 42 1 -0.000000748 0.000002417 -0.000000397 43 1 0.000000682 0.000002702 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002891 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000080 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 67 DE= 2.73D-11 DEPred=-3.89D-12 R=-7.01D+00 Trust test=-7.01D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00071 0.00181 0.00514 0.01048 0.01113 Eigenvalues --- 0.01320 0.01626 0.01660 0.01702 0.01809 Eigenvalues --- 0.01871 0.01916 0.01998 0.02055 0.02092 Eigenvalues --- 0.02132 0.02146 0.02160 0.02190 0.02204 Eigenvalues --- 0.02216 0.02245 0.02300 0.02389 0.02476 Eigenvalues --- 0.02516 0.02546 0.02621 0.02640 0.03157 Eigenvalues --- 0.03382 0.03450 0.04913 0.05394 0.05813 Eigenvalues --- 0.05959 0.06425 0.06539 0.07288 0.07536 Eigenvalues --- 0.08245 0.09056 0.09218 0.10417 0.12377 Eigenvalues --- 0.13184 0.14247 0.15583 0.15815 0.15976 Eigenvalues --- 0.16001 0.16008 0.16019 0.16076 0.16104 Eigenvalues --- 0.16165 0.17180 0.18173 0.20556 0.21556 Eigenvalues --- 0.22004 0.22222 0.22761 0.22994 0.23767 Eigenvalues --- 0.23936 0.24277 0.24542 0.24628 0.24965 Eigenvalues --- 0.25326 0.25473 0.25990 0.27104 0.27912 Eigenvalues --- 0.29183 0.29862 0.30510 0.31179 0.32970 Eigenvalues --- 0.33366 0.33503 0.34306 0.34830 0.34988 Eigenvalues --- 0.35105 0.35224 0.35285 0.35392 0.35436 Eigenvalues --- 0.35471 0.35574 0.35651 0.35880 0.35939 Eigenvalues --- 0.36149 0.37384 0.37708 0.40270 0.42153 Eigenvalues --- 0.42507 0.43745 0.45389 0.45813 0.46224 Eigenvalues --- 0.46665 0.48119 0.48527 0.48795 0.49371 Eigenvalues --- 0.50530 0.51380 0.51863 0.53216 0.54036 Eigenvalues --- 0.55363 0.55961 0.56901 0.59657 0.61551 Eigenvalues --- 0.64486 0.68083 1.29664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.46803420D-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: 0.54477 0.45523 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 3.29610 -0.00000 -0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 -0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 -0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 -0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 -0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 -0.00000 0.00000 -0.00000 2.50990 R32 2.79200 0.00000 -0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 -0.00000 0.00000 0.00000 2.58507 R35 2.04090 0.00000 -0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 -0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 -0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 -0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 -0.00000 0.00000 0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 -0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04755 -0.00000 -0.00000 0.00000 0.00000 2.04755 A1 1.55200 0.00000 -0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 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3.08565 0.00000 -0.00000 0.00000 0.00000 3.08565 D55 -2.44256 -0.00000 0.00000 0.00000 0.00000 -2.44255 D56 0.53889 -0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 -0.00000 0.00000 0.00000 0.00000 1.27786 D58 -2.02389 -0.00000 0.00000 0.00000 0.00000 -2.02388 D59 -0.19088 -0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 -0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 -0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 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0.01860 -0.00000 -0.00000 -0.00000 -0.00000 0.01860 D91 0.00753 0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 -0.00000 -0.00000 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D94 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.291189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578297 5.333687 7.261289 2 9 0 -1.127516 7.968459 3.817385 3 9 0 3.875577 9.622284 3.827616 4 8 0 3.099146 5.642124 4.899180 5 1 0 3.278958 5.389133 3.971801 6 7 0 5.299224 7.394274 0.962010 7 7 0 4.424385 5.993420 2.492952 8 7 0 4.969134 7.070862 3.098491 9 7 0 2.035429 7.549770 8.474666 10 7 0 -0.329081 9.373842 15.482060 11 6 0 4.644363 6.235751 1.212889 12 6 0 5.481513 7.894424 2.169885 13 6 0 4.924529 7.192404 4.546634 14 6 0 3.516935 6.947941 5.055011 15 6 0 2.405360 8.022708 4.909229 16 6 0 1.045689 7.535076 4.562266 17 6 0 0.101544 8.395027 4.137195 18 6 0 0.338428 9.827058 4.264419 19 6 0 1.627521 10.192315 4.201374 20 6 0 2.655283 9.363444 4.345389 21 6 0 3.040029 7.600907 6.286244 22 6 0 2.257420 6.937840 7.349615 23 6 0 0.953158 5.546251 8.843929 24 6 0 1.296768 6.773819 9.340232 25 6 0 0.946968 7.315624 10.666765 26 6 0 0.339308 6.516332 11.643390 27 6 0 0.007437 7.041404 12.882025 28 6 0 0.286497 8.384011 13.162372 29 6 0 0.898659 9.190804 12.197731 30 6 0 1.225234 8.656071 10.960509 31 6 0 -0.054493 8.932863 14.447553 32 1 0 4.320365 5.552463 0.441569 33 1 0 5.958821 8.830794 2.419604 34 1 0 0.815532 6.482159 4.667136 35 1 0 -0.478149 10.461993 4.602241 36 1 0 3.661848 8.394642 6.688462 37 1 0 0.371192 4.766014 9.311835 38 1 0 0.130341 5.471085 11.442029 39 1 0 -0.461860 6.420071 13.636414 40 1 0 1.113091 10.229604 12.422688 41 1 0 1.699509 9.270402 10.204424 42 1 0 5.293340 8.179794 4.814270 43 1 0 5.569267 6.427052 4.988218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111156 0.000000 3 F 5.954802 5.269363 0.000000 4 O 2.826247 4.944369 4.194373 0.000000 5 H 3.703519 5.108207 4.277419 0.977941 0.000000 6 N 7.600804 7.055908 3.899038 4.838562 4.142572 7 N 5.592182 6.039744 3.905275 2.769404 1.965747 8 N 5.643088 6.204163 2.870061 2.963213 2.539208 9 N 2.567542 5.645333 5.410780 4.189834 5.146893 10 N 9.356389 11.776130 12.392213 11.733534 12.703618 11 C 6.840879 6.565079 4.347003 4.040895 3.192599 12 C 6.907594 6.811682 2.883159 4.265862 3.791389 13 C 4.692701 6.145023 2.742555 2.420677 2.508011 14 C 3.351387 4.913665 2.964327 1.379851 1.913076 15 C 3.667022 3.698146 2.426946 2.479640 2.928764 16 C 3.523423 2.337839 3.592271 2.813087 3.152968 17 C 4.616553 1.339712 3.980619 4.140617 4.377067 18 C 5.541560 2.408988 3.569895 5.053528 5.331746 19 C 5.742105 3.561350 2.349125 4.832892 5.084339 20 C 5.089333 4.066245 1.350631 3.788393 4.040258 21 C 2.868389 4.857858 3.290739 2.400889 3.210245 22 C 1.744223 4.999662 4.714780 2.896897 3.853785 23 C 1.714856 5.955035 7.093517 4.491715 5.401080 24 C 2.544650 6.148671 6.719595 4.924657 5.887825 25 C 3.990478 7.186354 7.789184 6.379460 7.346569 26 C 4.704950 8.093615 9.123512 7.339299 8.292490 27 C 6.080836 9.182333 10.178692 8.674241 9.634569 28 C 6.767274 9.460491 10.077325 9.149277 10.118829 29 C 6.301406 8.708026 8.894214 8.408574 9.369336 30 C 4.984689 7.551984 7.670466 7.023897 7.983277 31 C 8.201370 10.727625 11.344771 10.580446 11.550381 32 H 7.353597 6.849276 5.312871 4.622739 3.684257 33 H 7.406798 7.274173 2.636069 4.949106 4.629904 34 H 2.937760 2.589710 4.464197 2.444258 2.783283 35 H 6.131804 2.693583 4.501120 6.009687 6.344069 36 H 3.746833 5.600244 3.120453 3.330843 4.069390 37 H 2.446241 6.533817 8.120390 5.261257 6.112229 38 H 4.426516 8.121223 9.446615 7.186927 8.107084 39 H 6.781202 9.962627 11.192857 9.467060 10.414476 40 H 7.129268 9.175203 9.048505 9.032860 9.976905 41 H 4.916753 7.105026 6.747057 6.577917 7.510293 42 H 5.281076 6.501218 2.250404 3.355811 3.543342 43 H 4.721243 6.970917 3.798038 2.593364 2.712174 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192468 6.626480 6.143228 0.000000 10 N 15.698037 14.238667 13.664831 7.617199 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433470 12 C 1.319978 2.199024 1.342794 7.193368 14.600195 13 C 3.609803 2.430086 1.453920 4.889176 12.326501 14 C 4.486471 2.880751 2.439665 3.775063 11.375420 15 C 4.934563 3.746046 3.279896 3.615641 11.003976 16 C 5.574425 4.251393 4.213259 4.035675 11.158538 17 C 6.172453 5.211354 5.150316 4.823694 11.395151 18 C 6.436911 5.876216 5.513569 5.078586 11.246620 19 C 5.639496 5.326526 4.703850 5.040879 11.478330 20 C 4.723908 4.233002 3.487778 4.552424 11.529613 21 C 5.787411 4.346207 3.763531 2.408532 9.952750 22 C 7.089598 5.401374 5.044120 1.299799 8.874726 23 C 9.188478 7.251502 7.173742 2.306892 7.769130 24 C 9.305870 7.568108 7.248024 1.377289 6.864805 25 C 10.636286 8.980639 8.574177 2.458631 5.389957 26 C 11.809463 10.034531 9.734377 3.739737 4.831925 27 C 13.046619 11.337571 10.969815 4.878114 3.509088 28 C 13.227087 11.690747 11.177350 5.072406 2.596085 29 C 12.199751 10.809105 10.191129 4.224506 3.511078 30 C 10.870120 9.435243 8.851046 2.838967 4.834823 31 C 14.590731 13.100121 12.550104 6.477353 1.157612 32 H 2.149719 2.100818 3.128206 8.587248 16.199898 33 H 2.150171 3.226541 2.130195 7.327879 14.507253 34 H 5.887563 4.241434 4.478798 4.138264 11.253203 35 H 7.486001 6.960753 6.590442 5.458460 10.935116 36 H 6.039369 4.893836 4.043425 2.559214 9.706375 37 H 10.045538 8.026959 8.065919 3.349602 7.732667 38 H 11.842584 9.939699 9.776903 4.093352 5.635995 39 H 13.956349 12.175146 11.872955 5.844340 3.485513 40 H 12.526370 11.292014 10.572955 4.859948 3.488831 41 H 10.094554 8.810810 8.125437 2.462820 5.655026 42 H 3.931537 3.305122 2.068512 4.940589 12.117719 43 H 4.149553 2.779415 2.084639 5.089580 12.393337 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066966 3.616538 1.516420 0.000000 15 C 4.676460 4.121065 2.677142 1.553053 0.000000 16 C 5.084980 5.052638 3.893978 2.587389 1.485555 17 C 5.818182 5.750216 4.987497 3.821170 2.458094 18 C 6.383603 5.879921 5.296543 4.360878 2.818451 19 C 5.804032 4.925496 4.470899 3.850266 2.411077 20 C 4.852985 3.857255 3.146965 2.660951 1.475788 21 C 5.493311 4.794936 2.597009 1.473003 1.573814 22 C 6.621921 6.175713 3.877496 2.617573 2.674754 23 C 8.504891 8.400165 6.078515 4.784724 4.870687 24 C 8.806226 8.377453 6.026147 4.829346 4.735239 25 C 10.208458 9.648527 7.300149 6.183179 5.981312 26 C 11.287496 10.866863 8.476159 7.327369 7.203240 27 C 12.582483 12.059978 9.678808 8.578313 8.383225 28 C 12.899463 12.168100 9.857089 8.844621 8.528452 29 C 11.976201 11.101389 8.873585 7.931220 7.533715 30 C 10.609641 9.796484 7.547510 6.560831 6.197729 31 C 14.300699 13.508029 11.218202 10.242796 9.892366 32 H 1.080182 3.133708 4.461612 4.886380 5.452462 33 H 3.149318 1.080264 2.877211 4.056269 4.413425 34 H 5.162605 5.477421 4.171669 2.768570 2.226983 35 H 7.455800 6.930103 6.315238 5.339874 3.789324 36 H 5.967247 4.896829 2.761732 2.186802 2.209698 37 H 9.274322 9.322542 7.023346 5.725125 5.841818 38 H 11.206980 10.976350 8.572843 7.378625 7.373192 39 H 13.433223 12.999180 10.594045 9.473644 9.324868 40 H 12.412910 11.386665 9.261958 8.416082 7.936777 41 H 9.936246 8.986139 6.835892 5.934081 5.485805 42 H 4.143720 2.666386 1.087470 2.175094 2.893807 43 H 3.891677 3.178660 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637010 3.726088 4.042545 3.613483 2.649808 22 C 3.097467 4.134107 4.642042 4.571631 3.881652 23 C 4.721931 5.567236 6.298818 6.602575 6.140444 24 C 4.844741 5.579289 6.000380 6.180888 5.787934 25 C 6.109240 6.671966 6.904177 7.109133 6.860881 26 C 7.188820 7.741381 8.087653 8.399759 8.168880 27 C 8.398814 8.849474 9.062701 9.375852 9.234560 28 C 8.675188 9.027078 9.014358 9.239469 9.182027 29 C 7.814307 8.138851 7.978479 8.091724 8.048280 30 C 6.498184 6.920147 6.855309 6.943183 6.804795 31 C 10.044059 10.325556 10.229868 10.459426 10.468143 32 H 5.624447 6.287788 6.981559 6.551014 5.704024 33 H 5.514413 6.119453 5.998725 4.877357 3.860794 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355792 3.681810 2.727955 37 H 5.539049 6.326085 7.147843 7.559096 7.142761 38 H 7.240792 7.868345 8.398564 8.772607 8.478684 39 H 9.265858 9.718695 10.004115 10.373780 10.232457 40 H 8.309709 8.546245 8.204847 8.237478 8.268697 41 H 5.939090 6.334906 6.119320 6.073855 5.937209 42 H 4.303685 5.240182 5.250425 4.226596 2.929201 43 H 4.676741 5.873088 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612461 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096656 4.721581 3.025698 2.507502 1.400684 27 C 7.281070 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210208 4.268737 2.793873 29 C 6.485285 5.516005 4.953153 3.763723 2.421258 30 C 5.124023 4.129925 3.771594 2.484610 1.400184 31 C 8.829335 7.726952 6.624584 5.707198 4.232346 32 H 6.324208 7.341398 9.051949 9.477345 10.910691 33 H 4.998288 6.448927 8.781620 8.594242 9.768832 34 H 2.970100 3.079348 4.282577 4.706855 6.058671 35 H 4.837277 5.239376 6.648690 6.261111 6.979186 36 H 1.085567 2.128806 4.482898 3.905453 4.935762 37 H 4.930873 3.482096 1.079996 2.211058 2.944124 38 H 6.291625 4.839802 2.726316 2.734084 2.161074 39 H 8.226944 6.869237 5.072845 4.655651 3.406704 40 H 6.948316 6.154776 5.896345 4.634406 3.406192 41 H 4.465014 3.728545 4.034512 2.672443 2.145048 42 H 2.753040 4.145749 6.481580 6.199491 7.340942 43 H 3.075687 4.099442 6.078715 6.108561 7.375710 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927224 13.250783 13.642162 12.773134 11.395628 33 H 11.045990 12.168942 12.156560 11.015744 9.766496 34 H 6.992574 8.273462 8.721580 8.003346 6.670855 35 H 8.112599 8.971680 8.841863 7.823234 6.825719 36 H 6.254489 7.317526 7.301001 6.214591 4.925020 37 H 2.915609 4.249231 5.284289 5.308991 4.310460 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599211 9.712124 9.736580 8.651639 7.385972 43 H 8.464736 9.675926 9.927443 9.023856 7.714105 31 32 33 34 35 31 C 0.000000 32 H 15.057693 0.000000 33 H 13.447749 4.164686 0.000000 34 H 10.120250 5.568088 6.084481 0.000000 35 H 9.972357 8.027479 6.989942 4.185319 0.000000 36 H 8.619999 6.894585 4.867182 3.980562 5.076006 37 H 6.627175 9.741463 9.759452 4.971502 7.439478 38 H 4.588164 11.771705 11.254465 6.884107 8.488941 39 H 2.671707 14.061521 13.147379 9.059997 9.897155 40 H 2.672989 13.255545 11.202655 8.618613 7.984075 41 H 4.603759 10.770576 8.884730 6.262370 6.127523 42 H 11.043848 5.193271 2.569259 4.791073 6.209949 43 H 11.286487 4.795486 3.539422 4.764885 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604175 2.256736 0.000000 39 H 8.317328 4.704452 2.463048 0.000000 40 H 6.537936 6.330769 4.956914 4.297225 0.000000 41 H 4.120646 4.780236 4.292873 4.957263 2.486896 42 H 2.494097 7.490630 8.827279 10.679381 8.919878 43 H 3.224978 6.962233 8.493966 10.543521 9.465107 41 42 43 41 H 0.000000 42 H 6.569537 0.000000 43 H 7.090026 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253054 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4340694224 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000014 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3006. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1225 352. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2240 2149. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001911 -0.000000427 0.000000144 2 9 -0.000000744 -0.000002798 0.000000377 3 9 -0.000002055 0.000001199 -0.000000270 4 8 0.000001268 0.000000612 0.000000174 5 1 0.000001444 0.000000786 -0.000000227 6 7 -0.000000648 0.000002064 -0.000000103 7 7 0.000000605 0.000001411 -0.000000284 8 7 -0.000000100 0.000002100 -0.000000175 9 7 0.000000169 -0.000000070 0.000000133 10 7 -0.000000440 -0.000001576 0.000000317 11 6 0.000000527 0.000002099 -0.000000445 12 6 -0.000000704 0.000002566 -0.000000875 13 6 0.000000067 0.000002135 -0.000000172 14 6 0.000000285 0.000000975 -0.000000122 15 6 -0.000000769 0.000000283 -0.000000008 16 6 -0.000000039 -0.000001082 0.000000171 17 6 -0.000001018 -0.000001805 0.000000188 18 6 -0.000002086 -0.000001534 0.000000117 19 6 -0.000002252 -0.000000754 -0.000000024 20 6 -0.000001790 0.000000411 -0.000000233 21 6 -0.000000044 0.000000725 -0.000000168 22 6 0.000000561 0.000000057 -0.000000107 23 6 0.000001898 -0.000000818 0.000000399 24 6 0.000000846 -0.000000601 0.000000206 25 6 0.000000695 -0.000000848 0.000000109 26 6 0.000001485 -0.000001218 0.000000253 27 6 0.000001195 -0.000001545 0.000000239 28 6 0.000000093 -0.000001115 0.000000286 29 6 -0.000000657 -0.000000834 0.000000018 30 6 -0.000000388 -0.000000590 0.000000124 31 6 -0.000000063 -0.000001602 -0.000000050 32 1 0.000000862 0.000001504 -0.000000063 33 1 -0.000001548 0.000002831 -0.000000494 34 1 0.000000601 -0.000001188 0.000000228 35 1 -0.000002661 -0.000002184 0.000000242 36 1 -0.000000653 0.000001188 -0.000000223 37 1 0.000002585 -0.000001345 0.000000324 38 1 0.000002256 -0.000001428 0.000000359 39 1 0.000001766 -0.000001837 0.000000375 40 1 -0.000001471 -0.000000611 0.000000002 41 1 -0.000000989 -0.000000234 0.000000034 42 1 -0.000000708 0.000002454 -0.000000433 43 1 0.000000706 0.000002644 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002831 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 0.000000269 RMS 0.000000062 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 68 DE= -2.32D-11 DEPred=-2.29D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00205 0.00381 0.01023 0.01123 Eigenvalues --- 0.01362 0.01629 0.01654 0.01713 0.01808 Eigenvalues --- 0.01872 0.01909 0.02001 0.02057 0.02092 Eigenvalues --- 0.02132 0.02146 0.02161 0.02189 0.02204 Eigenvalues --- 0.02216 0.02245 0.02295 0.02393 0.02474 Eigenvalues --- 0.02518 0.02546 0.02624 0.02654 0.03168 Eigenvalues --- 0.03427 0.03439 0.04820 0.05439 0.05816 Eigenvalues --- 0.05948 0.06484 0.06571 0.07312 0.07542 Eigenvalues --- 0.08249 0.09031 0.09224 0.10938 0.12846 Eigenvalues --- 0.13178 0.14186 0.15644 0.15824 0.15972 Eigenvalues --- 0.16000 0.16008 0.16019 0.16106 0.16131 Eigenvalues --- 0.16164 0.17333 0.18160 0.20574 0.21601 Eigenvalues --- 0.22014 0.22282 0.22767 0.22992 0.23782 Eigenvalues --- 0.23962 0.24278 0.24551 0.24662 0.24970 Eigenvalues --- 0.25369 0.25521 0.25992 0.27528 0.27971 Eigenvalues --- 0.29283 0.29854 0.30911 0.31313 0.33005 Eigenvalues --- 0.33382 0.33555 0.34326 0.34835 0.35018 Eigenvalues --- 0.35108 0.35223 0.35290 0.35393 0.35435 Eigenvalues --- 0.35463 0.35592 0.35655 0.35890 0.35939 Eigenvalues --- 0.36158 0.37477 0.37840 0.40474 0.42145 Eigenvalues --- 0.42513 0.43876 0.45787 0.46053 0.46277 Eigenvalues --- 0.46912 0.48192 0.48637 0.48822 0.49511 Eigenvalues --- 0.50911 0.51565 0.52369 0.53287 0.54048 Eigenvalues --- 0.55332 0.56091 0.56966 0.59685 0.61650 Eigenvalues --- 0.64585 0.68117 1.29741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.06947687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81707 0.18293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 -0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 -0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 -0.00000 -0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 -0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 -0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 -0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 -0.00000 0.00000 -0.00000 2.04902 R47 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 -0.00000 -0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27738 -0.00000 -0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 -0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 -0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 -0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 -0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 -0.00000 -0.00000 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D73 2.71970 0.00000 0.00000 0.00000 0.00000 2.71971 D74 -0.25449 0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14573 0.00000 0.00000 0.00001 0.00001 -0.14572 D76 2.98316 0.00000 0.00000 0.00001 0.00001 2.98317 D77 1.17052 0.00000 0.00000 0.00001 0.00001 1.17053 D78 -1.98378 0.00000 0.00000 0.00001 0.00001 -1.98377 D79 -2.75771 0.00000 0.00000 0.00001 0.00001 -2.75770 D80 0.37118 0.00000 0.00000 0.00001 0.00001 0.37119 D81 0.01200 -0.00000 -0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 -0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12438 -0.00000 0.00000 -0.00000 -0.00000 -3.12438 D84 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D85 -3.00624 0.00000 0.00000 0.00000 0.00000 -3.00624 D86 0.13603 0.00000 0.00000 0.00000 0.00000 0.13604 D87 0.14407 0.00000 0.00000 -0.00000 0.00000 0.14407 D88 -2.99684 0.00000 0.00000 -0.00000 0.00000 -2.99684 D89 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01860 0.00000 0.00000 -0.00000 0.00000 0.01860 D91 0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00000 -0.00000 -3.12367 D93 3.13487 -0.00000 -0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 -0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 0.00000 0.00000 3.13671 D97 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00000 0.00000 3.12748 D100 -0.00910 0.00000 -0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 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 0.000012 0.000004 NO Predicted change in Energy=-8.151564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578315 5.333678 7.261297 2 9 0 -1.127513 7.968460 3.817399 3 9 0 3.875584 9.622281 3.827624 4 8 0 3.099147 5.642121 4.899179 5 1 0 3.278950 5.389135 3.971797 6 7 0 5.299214 7.394284 0.962005 7 7 0 4.424367 5.993429 2.492941 8 7 0 4.969129 7.070862 3.098484 9 7 0 2.035434 7.549766 8.474668 10 7 0 -0.329104 9.373853 15.482048 11 6 0 4.644343 6.235766 1.212879 12 6 0 5.481513 7.894425 2.169882 13 6 0 4.924532 7.192396 4.546629 14 6 0 3.516940 6.947936 5.055012 15 6 0 2.405366 8.022706 4.909236 16 6 0 1.045694 7.535076 4.562276 17 6 0 0.101549 8.395027 4.137206 18 6 0 0.338436 9.827058 4.264427 19 6 0 1.627529 10.192314 4.201380 20 6 0 2.655290 9.363442 4.345396 21 6 0 3.040039 7.600901 6.286247 22 6 0 2.257431 6.937834 7.349620 23 6 0 0.953172 5.546244 8.843935 24 6 0 1.296774 6.773815 9.340235 25 6 0 0.946969 7.315623 10.666764 26 6 0 0.339311 6.516331 11.643391 27 6 0 0.007435 7.041406 12.882023 28 6 0 0.286486 8.384016 13.162366 29 6 0 0.898646 9.190809 12.197723 30 6 0 1.225227 8.656073 10.960504 31 6 0 -0.054511 8.932871 14.447544 32 1 0 4.320335 5.552485 0.441556 33 1 0 5.958831 8.830789 2.419603 34 1 0 0.815534 6.482159 4.667149 35 1 0 -0.478140 10.461994 4.602250 36 1 0 3.661861 8.394634 6.688464 37 1 0 0.371209 4.766005 9.311843 38 1 0 0.130350 5.471083 11.442033 39 1 0 -0.461862 6.420074 13.636414 40 1 0 1.113071 10.229611 12.422677 41 1 0 1.699500 9.270403 10.204418 42 1 0 5.293349 8.179784 4.814268 43 1 0 5.569269 6.427040 4.988206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111165 0.000000 3 F 5.954802 5.269365 0.000000 4 O 2.826246 4.944366 4.194372 0.000000 5 H 3.703518 5.108196 4.277415 0.977941 0.000000 6 N 7.600807 7.055904 3.899034 4.838565 4.142577 7 N 5.592182 6.039727 3.905266 2.769405 1.965748 8 N 5.643088 6.204156 2.870056 2.963214 2.539210 9 N 2.567542 5.645324 5.410775 4.189835 5.146893 10 N 9.356389 11.776103 12.392204 11.733535 12.703618 11 C 6.840880 6.565065 4.346995 4.040897 3.192602 12 C 6.907596 6.811683 2.883159 4.265865 3.791393 13 C 4.692699 6.145022 2.742553 2.420677 2.508012 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928760 16 C 3.523429 2.337839 3.592272 2.813086 3.152960 17 C 4.616561 1.339712 3.980620 4.140615 4.377057 18 C 5.541569 2.408988 3.569895 5.053527 5.331737 19 C 5.742112 3.561351 2.349125 4.832892 5.084332 20 C 5.089337 4.066245 1.350631 3.788392 4.040253 21 C 2.868389 4.857859 3.290736 2.400889 3.210244 22 C 1.744223 4.999661 4.714778 2.896898 3.853785 23 C 1.714856 5.955035 7.093515 4.491715 5.401080 24 C 2.544650 6.148663 6.719590 4.924658 5.887825 25 C 3.990478 7.186339 7.789178 6.379461 7.346570 26 C 4.704950 8.093602 9.123506 7.339301 8.292491 27 C 6.080836 9.182316 10.178685 8.674242 9.634570 28 C 6.767274 9.460469 10.077318 9.149279 10.118830 29 C 6.301406 8.708001 8.894206 8.408576 9.369335 30 C 4.984688 7.551963 7.670459 7.023899 7.983276 31 C 8.201369 10.727599 11.344762 10.580447 11.550381 32 H 7.353599 6.849256 5.312861 4.622741 3.684259 33 H 7.406801 7.274181 2.636076 4.949110 4.629908 34 H 2.937762 2.589710 4.464199 2.444257 2.783278 35 H 6.131815 2.693583 4.501120 6.009686 6.344060 36 H 3.746832 5.600245 3.120449 3.330843 4.069389 37 H 2.446242 6.533819 8.120389 5.261257 6.112229 38 H 4.426515 8.121216 9.446611 7.186929 8.107085 39 H 6.781201 9.962612 11.192851 9.467062 10.414477 40 H 7.129267 9.175174 9.048495 9.032861 9.976904 41 H 4.916753 7.105003 6.747049 6.577919 7.510292 42 H 5.281074 6.501220 2.250404 3.355811 3.543343 43 H 4.721239 6.970914 3.798037 2.593361 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143229 0.000000 10 N 15.698036 14.238667 13.664834 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193371 14.600197 13 C 3.609803 2.430086 1.453920 4.889181 12.326509 14 C 4.486473 2.880749 2.439665 3.775063 11.375421 15 C 4.934562 3.746038 3.279894 3.615637 11.003967 16 C 5.574425 4.251382 4.213255 4.035667 11.158521 17 C 6.172448 5.211337 5.150310 4.823687 11.395131 18 C 6.436902 5.876198 5.513561 5.078581 11.246600 19 C 5.639486 5.326509 4.703842 5.040876 11.478317 20 C 4.723903 4.232990 3.487773 4.552420 11.529603 21 C 5.787411 4.346205 3.763531 2.408533 9.952750 22 C 7.089599 5.401373 5.044121 1.299799 8.874725 23 C 9.188480 7.251503 7.173742 2.306892 7.769129 24 C 9.305872 7.568108 7.248026 1.377289 6.864805 25 C 10.636287 8.980639 8.574179 2.458631 5.389956 26 C 11.809465 10.034532 9.734380 3.739737 4.831925 27 C 13.046620 11.337573 10.969818 4.878113 3.509088 28 C 13.227087 11.690747 11.177353 5.072406 2.596085 29 C 12.199749 10.809104 10.191131 4.224506 3.511077 30 C 10.870119 9.435242 8.851049 2.838967 4.834822 31 C 14.590730 13.100121 12.550107 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199893 33 H 2.150171 3.226541 2.130195 7.327883 14.507257 34 H 5.887568 4.241428 4.478798 4.138253 11.253183 35 H 7.485991 6.960734 6.590434 5.458456 10.935093 36 H 6.039368 4.893834 4.043424 2.559217 9.706379 37 H 10.045541 8.026959 8.065920 3.349602 7.732667 38 H 11.842587 9.939702 9.776906 4.093352 5.635995 39 H 13.956351 12.175148 11.872958 5.844340 3.485513 40 H 12.526368 11.292013 10.572958 4.859948 3.488831 41 H 10.094552 8.810808 8.125439 2.462820 5.655025 42 H 3.931537 3.305122 2.068512 4.940593 12.117727 43 H 4.149553 2.779418 2.084640 5.089589 12.393354 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676454 4.121068 2.677143 1.553054 0.000000 16 C 5.084972 5.052640 3.893977 2.587388 1.485554 17 C 5.818168 5.750216 4.987495 3.821169 2.458094 18 C 6.383585 5.879918 5.296542 4.360877 2.818451 19 C 5.804014 4.925493 4.470898 3.850266 2.411077 20 C 4.852973 3.857254 3.146965 2.660951 1.475788 21 C 5.493309 4.794937 2.597010 1.473003 1.573814 22 C 6.621920 6.175715 3.877497 2.617573 2.674753 23 C 8.504893 8.400168 6.078516 4.784724 4.870687 24 C 8.806226 8.377456 6.026151 4.829346 4.735236 25 C 10.208458 9.648529 7.300154 6.183179 5.981306 26 C 11.287497 10.866866 8.476164 7.327370 7.203235 27 C 12.582483 12.059981 9.678814 8.578313 8.383219 28 C 12.899462 12.168102 9.857096 8.844622 8.528444 29 C 11.976198 11.101392 8.873593 7.931221 7.533706 30 C 10.609639 9.796486 7.547517 6.560832 6.197720 31 C 14.300698 13.508032 11.218210 10.242796 9.892357 32 H 1.080182 3.133707 4.461612 4.886379 5.452454 33 H 3.149318 1.080264 2.877211 4.056273 4.413432 34 H 5.162603 5.477426 4.171669 2.768569 2.226983 35 H 7.455781 6.930101 6.315237 5.339874 3.789324 36 H 5.967245 4.896829 2.761733 2.186802 2.209698 37 H 9.274324 9.322544 7.023346 5.725125 5.841819 38 H 11.206983 10.976353 8.572847 7.378626 7.373189 39 H 13.433224 12.999184 10.594050 9.473645 9.324863 40 H 12.412906 11.386667 9.261967 8.416083 7.936766 41 H 9.936242 8.986141 6.835900 5.934082 5.485796 42 H 4.143720 2.666386 1.087470 2.175094 2.893810 43 H 3.891679 3.178659 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744029 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637010 3.726089 4.042547 3.613486 2.649809 22 C 3.097465 4.134107 4.642043 4.571633 3.881652 23 C 4.721930 5.567237 6.298822 6.602579 6.140445 24 C 4.844734 5.579283 6.000377 6.180887 5.787931 25 C 6.109229 6.671955 6.904168 7.109128 6.860876 26 C 7.188812 7.741372 8.087646 8.399755 8.168876 27 C 8.398802 8.849461 9.062691 9.375846 9.234554 28 C 8.675174 9.027061 9.014343 9.239459 9.182019 29 C 7.814290 8.138831 7.978461 8.091711 8.048270 30 C 6.498169 6.920130 6.855294 6.943172 6.804786 31 C 10.044043 10.325536 10.229850 10.459413 10.468133 32 H 5.624435 6.287769 6.981535 6.550992 5.704010 33 H 5.514420 6.119461 5.998731 4.877362 3.860800 34 H 1.082869 2.109426 3.402668 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479059 4.380039 4.355795 3.681814 2.727956 37 H 5.539050 6.326088 7.147848 7.559100 7.142762 38 H 7.240786 7.868340 8.398562 8.772607 8.478682 39 H 9.265848 9.718684 10.004106 10.373775 10.232451 40 H 8.309691 8.546221 8.204824 8.237462 8.268685 41 H 5.939074 6.334887 6.119302 6.073843 5.937199 42 H 4.303687 5.240184 5.250428 4.226600 2.929205 43 H 4.676739 5.873086 6.280572 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863256 3.586570 2.540364 1.474992 0.000000 26 C 6.096656 4.721581 3.025698 2.507501 1.400684 27 C 7.281070 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485285 5.516004 4.953153 3.763722 2.421258 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324206 7.341397 9.051950 9.477344 10.910689 33 H 4.998291 6.448930 8.781623 8.594245 9.768836 34 H 2.970097 3.079343 4.282572 4.706844 6.058656 35 H 4.837280 5.239379 6.648695 6.261109 6.979177 36 H 1.085567 2.128806 4.482899 3.905455 4.935765 37 H 4.930874 3.482096 1.079996 2.211058 2.944124 38 H 6.291625 4.839802 2.726316 2.734084 2.161074 39 H 8.226944 6.869236 5.072844 4.655651 3.406704 40 H 6.948316 6.154776 5.896345 4.634406 3.406191 41 H 4.465014 3.728545 4.034512 2.672443 2.145048 42 H 2.753041 4.145750 6.481580 6.199494 7.340947 43 H 3.075689 4.099446 6.078717 6.108569 7.375721 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927224 13.250782 13.642159 12.773129 11.395623 33 H 11.045994 12.168945 12.156564 11.015749 9.766500 34 H 6.992561 8.273447 8.721562 8.003326 6.670837 35 H 8.112592 8.971669 8.841845 7.823213 6.825702 36 H 6.254491 7.317529 7.301005 6.214595 4.925024 37 H 2.915609 4.249231 5.284288 5.308991 4.310459 38 H 1.084783 2.134149 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599214 9.712129 9.736587 8.651647 7.385979 43 H 8.464746 9.675939 9.927459 9.023873 7.714120 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447753 4.164686 0.000000 34 H 10.120231 5.568084 6.084491 0.000000 35 H 9.972336 8.027454 6.989948 4.185318 0.000000 36 H 8.620002 6.894582 4.867184 3.980559 5.076010 37 H 6.627174 9.741465 9.759455 4.971498 7.439486 38 H 4.588164 11.771708 11.254468 6.884098 8.488939 39 H 2.671707 14.061521 13.147383 9.059983 9.897146 40 H 2.672988 13.255538 11.202659 8.618592 7.984048 41 H 4.603759 10.770570 8.884735 6.262352 6.127503 42 H 11.043855 5.193271 2.569259 4.791075 6.209953 43 H 11.286504 4.795488 3.539419 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604176 2.256736 0.000000 39 H 8.317330 4.704451 2.463048 0.000000 40 H 6.537940 6.330769 4.956913 4.297225 0.000000 41 H 4.120651 4.780235 4.292873 4.957263 2.486895 42 H 2.494098 7.490629 8.827281 10.679386 8.919887 43 H 3.224982 6.962234 8.493973 10.543533 9.465126 41 42 43 41 H 0.000000 42 H 6.569545 0.000000 43 H 7.090043 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253062 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345687214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2485 2404. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2962 881. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001836 -0.000000483 0.000000175 2 9 -0.000000678 -0.000002786 0.000000364 3 9 -0.000002044 0.000001235 -0.000000297 4 8 0.000001339 0.000000677 -0.000000126 5 1 0.000001433 0.000000750 0.000000035 6 7 -0.000000582 0.000002280 -0.000000378 7 7 0.000000799 0.000001615 -0.000000216 8 7 -0.000000064 0.000002116 -0.000000308 9 7 0.000000241 -0.000000012 0.000000007 10 7 -0.000000368 -0.000001655 0.000000247 11 6 0.000000423 0.000001690 -0.000000232 12 6 -0.000000852 0.000002512 -0.000000381 13 6 0.000000005 0.000002121 -0.000000323 14 6 0.000000278 0.000001008 -0.000000192 15 6 -0.000000510 0.000000053 0.000000016 16 6 -0.000000351 -0.000000976 0.000000124 17 6 -0.000000943 -0.000001825 0.000000253 18 6 -0.000002136 -0.000001470 0.000000110 19 6 -0.000002536 -0.000000660 -0.000000009 20 6 -0.000001632 0.000000377 -0.000000163 21 6 -0.000000103 0.000000710 -0.000000093 22 6 0.000000548 0.000000089 0.000000030 23 6 0.000001846 -0.000000892 0.000000185 24 6 0.000001024 -0.000000608 0.000000128 25 6 0.000000685 -0.000000794 0.000000147 26 6 0.000001403 -0.000001286 0.000000312 27 6 0.000001186 -0.000001353 0.000000354 28 6 0.000000121 -0.000001234 0.000000249 29 6 -0.000000698 -0.000000839 0.000000205 30 6 -0.000000370 -0.000000553 0.000000090 31 6 -0.000000140 -0.000001519 0.000000027 32 1 0.000000870 0.000001434 -0.000000184 33 1 -0.000001570 0.000002881 -0.000000506 34 1 0.000000628 -0.000001186 0.000000191 35 1 -0.000002576 -0.000002247 0.000000190 36 1 -0.000000673 0.000001190 -0.000000208 37 1 0.000002565 -0.000001345 0.000000328 38 1 0.000002249 -0.000001445 0.000000334 39 1 0.000001780 -0.000001817 0.000000336 40 1 -0.000001446 -0.000000642 -0.000000003 41 1 -0.000000946 -0.000000229 -0.000000034 42 1 -0.000000737 0.000002451 -0.000000406 43 1 0.000000696 0.000002671 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002881 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 0.000000186 RMS 0.000000047 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 69 DE= 2.05D-11 DEPred=-8.15D-12 R=-2.51D+00 Trust test=-2.51D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00091 0.00218 0.00294 0.01053 0.01112 Eigenvalues --- 0.01324 0.01624 0.01657 0.01707 0.01807 Eigenvalues --- 0.01870 0.01911 0.02003 0.02053 0.02092 Eigenvalues --- 0.02133 0.02146 0.02161 0.02189 0.02204 Eigenvalues --- 0.02216 0.02246 0.02294 0.02385 0.02468 Eigenvalues --- 0.02517 0.02548 0.02622 0.02654 0.03146 Eigenvalues --- 0.03432 0.03456 0.04862 0.05424 0.05812 Eigenvalues --- 0.05958 0.06480 0.06588 0.07332 0.07571 Eigenvalues --- 0.08246 0.09030 0.09217 0.10742 0.12527 Eigenvalues --- 0.13274 0.14277 0.15557 0.15816 0.15975 Eigenvalues --- 0.16001 0.16009 0.16019 0.16104 0.16126 Eigenvalues --- 0.16165 0.17217 0.18153 0.20529 0.21592 Eigenvalues --- 0.22005 0.22233 0.22625 0.22978 0.23766 Eigenvalues --- 0.23870 0.24242 0.24529 0.24661 0.24952 Eigenvalues --- 0.25234 0.25433 0.25991 0.27572 0.28010 Eigenvalues --- 0.29267 0.29898 0.30720 0.31323 0.32964 Eigenvalues --- 0.33377 0.33532 0.34299 0.34818 0.34999 Eigenvalues --- 0.35099 0.35214 0.35286 0.35391 0.35436 Eigenvalues --- 0.35465 0.35590 0.35643 0.35895 0.35944 Eigenvalues --- 0.36148 0.37384 0.37900 0.40459 0.42179 Eigenvalues --- 0.42522 0.43897 0.45782 0.45920 0.46295 Eigenvalues --- 0.46984 0.48221 0.48623 0.49139 0.49423 Eigenvalues --- 0.50918 0.51474 0.52100 0.53200 0.54002 Eigenvalues --- 0.55431 0.55991 0.56971 0.59713 0.61503 Eigenvalues --- 0.64527 0.68110 1.29730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-4.16749647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.09117595D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58507 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04755 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 -0.00000 0.00000 0.00000 0.00000 2.27738 A8 1.95016 0.00000 0.00000 -0.00000 -0.00000 1.95015 A9 2.00083 -0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 -0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 0.00000 0.00000 0.00001 0.00001 2.13697 A47 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94430 A49 1.99360 0.00000 0.00000 0.00000 0.00000 1.99360 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93317 A53 2.10219 -0.00000 0.00000 0.00000 0.00000 2.10219 A54 2.24781 0.00000 0.00000 -0.00000 -0.00000 2.24781 A55 1.99575 -0.00000 0.00000 0.00000 0.00000 1.99575 A56 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A57 2.20974 0.00000 0.00000 -0.00000 -0.00000 2.20974 A58 2.11805 0.00000 0.00000 -0.00000 -0.00000 2.11805 A59 2.08656 -0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 -0.00000 0.00000 0.00000 0.00000 2.07858 A61 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A62 2.09901 0.00000 0.00000 -0.00000 -0.00000 2.09901 A63 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A64 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A68 2.09173 -0.00000 0.00000 -0.00000 -0.00000 2.09173 A69 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 -0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10538 -0.00000 0.00000 -0.00000 -0.00000 2.10538 A74 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D4 3.12431 0.00000 0.00000 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1.19219 D23 2.26931 -0.00000 0.00000 -0.00004 -0.00004 2.26928 D24 0.12002 -0.00000 0.00000 -0.00004 -0.00004 0.11998 D25 -1.95876 -0.00000 0.00000 -0.00004 -0.00004 -1.95880 D26 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D27 -3.13675 0.00000 0.00000 0.00000 0.00000 -3.13675 D28 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D29 -3.13754 -0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.18935 -0.00000 0.00000 -0.00001 -0.00001 1.18933 D31 -1.32371 -0.00000 0.00000 -0.00002 -0.00002 -1.32373 D32 -2.62643 -0.00000 0.00000 -0.00002 -0.00002 -2.62644 D33 -2.98732 -0.00000 0.00000 -0.00001 -0.00001 -2.98733 D34 0.78280 -0.00000 0.00000 -0.00002 -0.00002 0.78279 D35 -0.51991 -0.00000 0.00000 -0.00002 -0.00002 -0.51992 D36 -0.88286 -0.00000 0.00000 -0.00001 -0.00001 -0.88288 D37 2.88726 -0.00000 0.00000 -0.00002 -0.00002 2.88724 D38 1.58455 -0.00000 0.00000 -0.00002 -0.00002 1.58453 D39 -0.04596 -0.00000 0.00000 -0.00000 -0.00000 -0.04597 D40 -2.56341 -0.00000 0.00000 -0.00000 -0.00000 -2.56342 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 0.00001 0.00001 0.07344 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38610 -0.00000 0.00000 0.00001 0.00001 -2.38609 D46 0.20133 -0.00000 0.00000 0.00000 0.00000 0.20133 D47 -2.89082 0.00000 0.00000 -0.00001 -0.00001 -2.89083 D48 0.26532 -0.00000 0.00000 -0.00001 -0.00001 0.26531 D49 -0.30398 -0.00000 0.00000 -0.00001 -0.00001 -0.30399 D50 2.85216 -0.00000 0.00000 -0.00001 -0.00001 2.85215 D51 2.26905 -0.00000 0.00000 -0.00001 -0.00001 2.26904 D52 -0.85800 -0.00000 0.00000 -0.00002 -0.00002 -0.85801 D53 0.10420 0.00000 0.00000 0.00002 0.00002 0.10422 D54 3.08565 0.00000 0.00000 0.00001 0.00001 3.08566 D55 -2.44256 0.00000 0.00000 0.00001 0.00001 -2.44254 D56 0.53889 -0.00000 0.00000 0.00001 0.00001 0.53889 D57 1.27785 -0.00000 0.00000 0.00002 0.00002 1.27787 D58 -2.02389 -0.00000 0.00000 0.00001 0.00001 -2.02388 D59 -0.19088 -0.00000 0.00000 0.00001 0.00001 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20459 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00001 0.00001 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 -0.00000 0.00000 -0.00001 -0.00001 2.71970 D74 -0.25449 -0.00000 0.00000 -0.00001 -0.00001 -0.25449 D75 -0.14572 -0.00000 0.00000 -0.00004 -0.00004 -0.14576 D76 2.98317 -0.00000 0.00000 -0.00004 -0.00004 2.98312 D77 1.17053 -0.00000 0.00000 -0.00004 -0.00004 1.17049 D78 -1.98377 -0.00000 0.00000 -0.00004 -0.00004 -1.98381 D79 -2.75770 -0.00000 0.00000 -0.00004 -0.00004 -2.75774 D80 0.37119 -0.00000 0.00000 -0.00004 -0.00004 0.37115 D81 0.01200 0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13795 D83 -3.12438 -0.00000 0.00000 0.00000 0.00000 -3.12438 D84 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D85 -3.00624 0.00000 0.00000 0.00003 0.00003 -3.00621 D86 0.13604 -0.00000 0.00000 0.00002 0.00002 0.13606 D87 0.14407 -0.00000 0.00000 0.00003 0.00003 0.14410 D88 -2.99684 -0.00000 0.00000 0.00003 0.00003 -2.99682 D89 -3.13339 -0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 0.00000 0.00000 0.01860 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 -0.00000 -0.00000 -0.00606 D96 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.335067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578235 5.333719 7.261264 2 9 0 -1.127523 7.968467 3.817339 3 9 0 3.875565 9.622290 3.827597 4 8 0 3.099132 5.642136 4.899181 5 1 0 3.278976 5.389130 3.971813 6 7 0 5.299252 7.394244 0.962028 7 7 0 4.424439 5.993386 2.492982 8 7 0 4.969150 7.070854 3.098510 9 7 0 2.035412 7.549780 8.474663 10 7 0 -0.329013 9.373803 15.482099 11 6 0 4.644424 6.235705 1.212918 12 6 0 5.481513 7.894418 2.169897 13 6 0 4.924519 7.192417 4.546651 14 6 0 3.516919 6.947954 5.055010 15 6 0 2.405345 8.022718 4.909212 16 6 0 1.045677 7.535085 4.562236 17 6 0 0.101534 8.395036 4.137159 18 6 0 0.338416 9.827068 4.264384 19 6 0 1.627509 10.192323 4.201349 20 6 0 2.655271 9.363453 4.345370 21 6 0 3.039998 7.600924 6.286235 22 6 0 2.257386 6.937859 7.349604 23 6 0 0.953108 5.546276 8.843910 24 6 0 1.296744 6.773832 9.340225 25 6 0 0.946963 7.315627 10.666767 26 6 0 0.339326 6.516324 11.643398 27 6 0 0.007473 7.041385 12.882041 28 6 0 0.286529 8.383992 13.162393 29 6 0 0.898670 9.190796 12.197747 30 6 0 1.225226 8.656073 10.960516 31 6 0 -0.054441 8.932833 14.447584 32 1 0 4.320456 5.552394 0.441605 33 1 0 5.958791 8.830805 2.419606 34 1 0 0.815520 6.482168 4.667101 35 1 0 -0.478163 10.462002 4.602201 36 1 0 3.661814 8.394661 6.688457 37 1 0 0.371129 4.766045 9.311811 38 1 0 0.130365 5.471076 11.442034 39 1 0 -0.461806 6.420045 13.636435 40 1 0 1.113100 10.229595 12.422707 41 1 0 1.699485 9.270412 10.204427 42 1 0 5.293321 8.179813 4.814280 43 1 0 5.569254 6.427074 4.988255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111130 0.000000 3 F 5.954800 5.269358 0.000000 4 O 2.826250 4.944372 4.194373 0.000000 5 H 3.703523 5.108236 4.277424 0.977941 0.000000 6 N 7.600797 7.055918 3.899046 4.838552 4.142560 7 N 5.592187 6.039798 3.905304 2.769406 1.965745 8 N 5.643090 6.204180 2.870073 2.963211 2.539201 9 N 2.567543 5.645364 5.410794 4.189830 5.146894 10 N 9.356388 11.776214 12.392242 11.733527 12.703617 11 C 6.840876 6.565124 4.347027 4.040889 3.192591 12 C 6.907589 6.811675 2.883154 4.265853 3.791377 13 C 4.692707 6.145028 2.742558 2.420678 2.508006 14 C 3.351389 4.913667 2.964329 1.379851 1.913077 15 C 3.667012 3.698146 2.426947 2.479640 2.928777 16 C 3.523406 2.337839 3.592268 2.813089 3.152990 17 C 4.616529 1.339712 3.980615 4.140620 4.377093 18 C 5.541536 2.408988 3.569894 5.053531 5.331771 19 C 5.742086 3.561349 2.349125 4.832892 5.084358 20 C 5.089323 4.066244 1.350631 3.788393 4.040272 21 C 2.868389 4.857857 3.290744 2.400889 3.210248 22 C 1.744223 4.999667 4.714787 2.896896 3.853788 23 C 1.714856 5.955036 7.093521 4.491714 5.401082 24 C 2.544650 6.148699 6.719606 4.924654 5.887826 25 C 3.990478 7.186401 7.789201 6.379455 7.346569 26 C 4.704949 8.093675 9.123528 7.339291 8.292486 27 C 6.080835 9.182404 10.178712 8.674233 9.634565 28 C 6.767273 9.460563 10.077350 9.149272 10.118829 29 C 6.301406 8.708088 8.894240 8.408572 9.369339 30 C 4.984688 7.552034 7.670489 7.023896 7.983281 31 C 8.201368 10.727703 11.344798 10.580440 11.550380 32 H 7.353594 6.849340 5.312901 4.622734 3.684251 33 H 7.406790 7.274142 2.636042 4.949096 4.629890 34 H 2.937746 2.589710 4.464193 2.444259 2.783303 35 H 6.131776 2.693584 4.501120 6.009688 6.344093 36 H 3.746836 5.600242 3.120462 3.330843 4.069390 37 H 2.446242 6.533811 8.120393 5.261258 6.112232 38 H 4.426514 8.121282 9.446627 7.186916 8.107075 39 H 6.781201 9.962703 11.192877 9.467050 10.414469 40 H 7.129267 9.175264 9.048534 9.032860 9.976911 41 H 4.916753 7.105064 6.747082 6.577920 7.510301 42 H 5.281084 6.501215 2.250403 3.355812 3.543338 43 H 4.721253 6.970923 3.798041 2.593369 2.712169 6 7 8 9 10 6 N 0.000000 7 N 2.252004 0.000000 8 N 2.185888 1.350671 0.000000 9 N 8.192468 6.626487 6.143225 0.000000 10 N 15.698041 14.238669 13.664823 7.617199 0.000000 11 C 1.354237 1.321240 2.087673 7.827304 15.433479 12 C 1.319978 2.199025 1.342794 7.193363 14.600189 13 C 3.609804 2.430084 1.453919 4.889164 12.326478 14 C 4.486468 2.880761 2.439666 3.775061 11.375417 15 C 4.934566 3.746078 3.279906 3.615656 11.004003 16 C 5.574427 4.251433 4.213270 4.035701 11.158587 17 C 6.172465 5.211406 5.150333 4.823721 11.395219 18 C 6.436931 5.876271 5.513589 5.078610 11.246690 19 C 5.639517 5.326576 4.703869 5.040896 11.478383 20 C 4.723921 4.233043 3.487793 4.552439 11.529648 21 C 5.787411 4.346220 3.763534 2.408532 9.952751 22 C 7.089596 5.401382 5.044120 1.299799 8.874726 23 C 9.188472 7.251506 7.173740 2.306892 7.769128 24 C 9.305868 7.568112 7.248020 1.377289 6.864805 25 C 10.636285 8.980642 8.574171 2.458631 5.389956 26 C 11.809457 10.034527 9.734366 3.739735 4.831924 27 C 13.046615 11.337568 10.969804 4.878113 3.509087 28 C 13.227090 11.690750 11.177343 5.072407 2.596084 29 C 12.199759 10.809114 10.191127 4.224508 3.511077 30 C 10.870127 9.435253 8.851046 2.838970 4.834823 31 C 14.590734 13.100123 12.550096 6.477353 1.157612 32 H 2.149719 2.100817 3.128205 8.587258 16.199913 33 H 2.150171 3.226541 2.130194 7.327868 14.507241 34 H 5.887555 4.241463 4.478803 4.138292 11.253252 35 H 7.486022 6.960808 6.590462 5.458486 10.935201 36 H 6.039373 4.893846 4.043428 2.559207 9.706367 37 H 10.045531 8.026962 8.065919 3.349602 7.732663 38 H 11.842571 9.939689 9.776887 4.093348 5.635994 39 H 13.956342 12.175138 11.872940 5.844339 3.485512 40 H 12.526383 11.292028 10.572957 4.859951 3.488831 41 H 10.094566 8.810826 8.125443 2.462824 5.655026 42 H 3.931539 3.305123 2.068512 4.940578 12.117698 43 H 4.149557 2.779402 2.084638 5.089553 12.393285 11 12 13 14 15 11 C 0.000000 12 C 2.089941 0.000000 13 C 3.479587 2.540080 0.000000 14 C 4.066969 3.616532 1.516420 0.000000 15 C 4.676482 4.121058 2.677142 1.553053 0.000000 16 C 5.085008 5.052628 3.893980 2.587390 1.485555 17 C 5.818226 5.750210 4.987501 3.821171 2.458095 18 C 6.383654 5.879920 5.296546 4.360879 2.818452 19 C 5.804079 4.925497 4.470900 3.850265 2.411075 20 C 4.853019 3.857252 3.146967 2.660951 1.475788 21 C 5.493319 4.794932 2.597008 1.473003 1.573814 22 C 6.621925 6.175708 3.877492 2.617573 2.674757 23 C 8.504891 8.400159 6.078513 4.784724 4.870688 24 C 8.806229 8.377447 6.026137 4.829344 4.735250 25 C 10.208463 9.648520 7.300134 6.183176 5.981329 26 C 11.287494 10.866851 8.476138 7.327363 7.203258 27 C 12.582483 12.059968 9.678785 8.578307 8.383246 28 C 12.899470 12.168094 9.857069 8.844618 8.528476 29 C 11.976214 11.101388 8.873570 7.931220 7.533739 30 C 10.609654 9.796483 7.547498 6.560833 6.197750 31 C 14.300707 13.508023 11.218180 10.242792 9.892391 32 H 1.080182 3.133707 4.461610 4.886386 5.452491 33 H 3.149318 1.080264 2.877213 4.056258 4.413403 34 H 5.162619 5.477406 4.171671 2.768571 2.226984 35 H 7.455852 6.930104 6.315240 5.339874 3.789325 36 H 5.967256 4.896829 2.761730 2.186803 2.209699 37 H 9.274320 9.322536 7.023346 5.725126 5.841817 38 H 11.206971 10.976333 8.572819 7.378617 7.373206 39 H 13.433218 12.999167 10.594019 9.473637 9.324889 40 H 12.412928 11.386668 9.261946 8.416085 7.936802 41 H 9.936264 8.986143 6.835886 5.934085 5.485826 42 H 4.143722 2.666389 1.087470 2.175093 2.893803 43 H 3.891671 3.178669 1.093822 2.118455 3.544383 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417047 1.457057 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445558 2.739117 2.364173 1.328180 0.000000 21 C 2.637011 3.726086 4.042542 3.613478 2.649808 22 C 3.097473 4.134110 4.642042 4.571629 3.881655 23 C 4.721934 5.567235 6.298815 6.602571 6.140444 24 C 4.844762 5.579312 6.000400 6.180901 5.787945 25 C 6.109272 6.672005 6.904214 7.109160 6.860901 26 C 7.188857 7.741429 8.087699 8.399790 8.168902 27 C 8.398855 8.849530 9.062757 9.375892 9.234587 28 C 8.675232 9.027136 9.014417 9.239513 9.182057 29 C 7.814347 8.138902 7.978532 8.091764 8.048309 30 C 6.498218 6.920189 6.855351 6.943215 6.804819 31 C 10.044106 10.325619 10.229934 10.459474 10.468175 32 H 5.624486 6.287848 6.981627 6.551075 5.704068 33 H 5.514386 6.119424 5.998697 4.877330 3.860768 34 H 1.082869 2.109426 3.402670 3.826422 3.433657 35 H 3.300080 2.196511 1.088147 2.160385 3.330343 36 H 3.479060 4.380036 4.355788 3.681805 2.727955 37 H 5.539049 6.326079 7.147834 7.559088 7.142758 38 H 7.240825 7.868390 8.398607 8.772635 8.478702 39 H 9.265901 9.718754 10.004174 10.373822 10.232484 40 H 8.309750 8.546296 8.204901 8.237520 8.268729 41 H 5.939119 6.334940 6.119353 6.073882 5.937233 42 H 4.303682 5.240178 5.250420 4.226589 2.929195 43 H 4.676744 5.873091 6.280574 5.507602 4.186516 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888237 2.422931 0.000000 24 C 3.612461 2.216373 1.367958 0.000000 25 C 4.863255 3.586570 2.540363 1.474992 0.000000 26 C 6.096653 4.721579 3.025699 2.507501 1.400684 27 C 7.281068 5.973331 4.408637 3.778659 2.421836 28 C 7.448244 6.305877 5.210207 4.268737 2.793873 29 C 6.485287 5.516006 4.953151 3.763722 2.421258 30 C 5.124025 4.129927 3.771592 2.484610 1.400184 31 C 8.829335 7.726952 6.624582 5.707197 4.232345 32 H 6.324219 7.341405 9.051950 9.477351 10.910700 33 H 4.998278 6.448917 8.781610 8.594231 9.768820 34 H 2.970104 3.079360 4.282588 4.706882 6.058706 35 H 4.837272 5.239374 6.648684 6.261132 6.979228 36 H 1.085567 2.128804 4.482896 3.905447 4.935755 37 H 4.930873 3.482096 1.079996 2.211058 2.944122 38 H 6.291620 4.839798 2.726318 2.734083 2.161073 39 H 8.226941 6.869235 5.072845 4.655651 3.406704 40 H 6.948319 6.154778 5.896343 4.634406 3.406191 41 H 4.465019 3.728548 4.034510 2.672443 2.145048 42 H 2.753039 4.145747 6.481580 6.199483 7.340929 43 H 3.075680 4.099432 6.078707 6.108538 7.375676 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927226 13.250788 13.642175 12.773154 11.395646 33 H 11.045974 12.168926 12.156548 11.015737 9.766489 34 H 6.992614 8.273507 8.721625 8.003387 6.670892 35 H 8.112652 8.971746 8.841932 7.823296 6.825766 36 H 6.254480 7.317517 7.300993 6.214585 4.925016 37 H 2.915610 4.249231 5.284286 5.308987 4.310456 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599192 9.712104 9.736562 8.651625 7.385962 43 H 8.464694 9.675880 9.927398 9.023818 7.714072 31 32 33 34 35 31 C 0.000000 32 H 15.057707 0.000000 33 H 13.447737 4.164686 0.000000 34 H 10.120298 5.568112 6.084454 0.000000 35 H 9.972435 8.027549 6.989915 4.185321 0.000000 36 H 8.619990 6.894596 4.867177 3.980565 5.076000 37 H 6.627171 9.741462 9.759443 4.971508 7.439466 38 H 4.588164 11.771699 11.254445 6.884145 8.488991 39 H 2.671706 14.061522 13.147361 9.060043 9.897226 40 H 2.672988 13.255571 11.202651 8.618654 7.984138 41 H 4.603759 10.770600 8.884727 6.262402 6.127559 42 H 11.043828 5.193273 2.569262 4.791071 6.209943 43 H 11.286438 4.795476 3.539438 4.764889 7.280174 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604163 2.256742 0.000000 39 H 8.317317 4.704453 2.463048 0.000000 40 H 6.537932 6.330764 4.956913 4.297224 0.000000 41 H 4.120645 4.780231 4.292873 4.957263 2.486896 42 H 2.494096 7.490631 8.827258 10.679358 8.919867 43 H 3.224967 6.962230 8.493921 10.543470 9.465071 41 42 43 41 H 0.000000 42 H 6.569532 0.000000 43 H 7.090002 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253033 0.0636594 0.0617089 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4324787757 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000081 0.000045 -0.000031 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2308 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2498 1725. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001997 -0.000000307 0.000000209 2 9 -0.000000824 -0.000002885 0.000000338 3 9 -0.000002049 0.000001204 -0.000000198 4 8 0.000001371 0.000000686 0.000000430 5 1 0.000001367 0.000000851 -0.000000420 6 7 -0.000000628 0.000002027 -0.000000108 7 7 0.000000690 0.000001838 -0.000000199 8 7 -0.000000352 0.000001933 -0.000000530 9 7 0.000000139 -0.000000105 -0.000000145 10 7 -0.000000412 -0.000001635 0.000000114 11 6 0.000000376 0.000001751 -0.000000554 12 6 -0.000000560 0.000002620 -0.000000240 13 6 0.000000172 0.000002131 -0.000000172 14 6 0.000000372 0.000000949 -0.000000124 15 6 -0.000000938 0.000000222 -0.000000048 16 6 -0.000000092 -0.000001112 0.000000130 17 6 -0.000000846 -0.000001367 0.000000212 18 6 -0.000002153 -0.000002015 0.000000220 19 6 -0.000002489 -0.000000480 -0.000000138 20 6 -0.000001539 0.000000301 -0.000000280 21 6 0.000000028 0.000000592 -0.000000098 22 6 0.000000532 0.000000131 -0.000000093 23 6 0.000001921 -0.000000858 0.000000495 24 6 0.000000793 -0.000000687 0.000000113 25 6 0.000000703 -0.000000810 0.000000227 26 6 0.000001423 -0.000001198 0.000000320 27 6 0.000001238 -0.000001495 0.000000190 28 6 0.000000098 -0.000001216 0.000000149 29 6 -0.000000690 -0.000000866 0.000000100 30 6 -0.000000309 -0.000000589 0.000000065 31 6 -0.000000134 -0.000001459 0.000000322 32 1 0.000000834 0.000001478 -0.000000205 33 1 -0.000001573 0.000002882 -0.000000555 34 1 0.000000606 -0.000001216 0.000000270 35 1 -0.000002580 -0.000002134 0.000000230 36 1 -0.000000604 0.000001221 -0.000000277 37 1 0.000002569 -0.000001412 0.000000335 38 1 0.000002219 -0.000001481 0.000000329 39 1 0.000001743 -0.000001857 0.000000378 40 1 -0.000001455 -0.000000558 -0.000000003 41 1 -0.000000976 -0.000000214 -0.000000000 42 1 -0.000000716 0.000002464 -0.000000463 43 1 0.000000728 0.000002673 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 RMS 0.000001144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000083 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 70 DE= 8.28D-11 DEPred=-2.34D-11 R=-3.54D+00 Trust test=-3.54D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00251 0.00348 0.01023 0.01117 Eigenvalues --- 0.01302 0.01628 0.01649 0.01699 0.01809 Eigenvalues --- 0.01860 0.01910 0.01993 0.02054 0.02092 Eigenvalues --- 0.02133 0.02146 0.02161 0.02189 0.02204 Eigenvalues --- 0.02216 0.02245 0.02296 0.02384 0.02473 Eigenvalues --- 0.02517 0.02543 0.02622 0.02653 0.03158 Eigenvalues --- 0.03368 0.03453 0.04841 0.05389 0.05814 Eigenvalues --- 0.05934 0.06446 0.06577 0.07327 0.07527 Eigenvalues --- 0.08244 0.08805 0.09213 0.10414 0.12373 Eigenvalues --- 0.13295 0.14176 0.15527 0.15816 0.15973 Eigenvalues --- 0.16001 0.16009 0.16019 0.16104 0.16111 Eigenvalues --- 0.16156 0.17213 0.18166 0.20517 0.21569 Eigenvalues --- 0.22002 0.22249 0.22650 0.22983 0.23761 Eigenvalues --- 0.23884 0.24236 0.24517 0.24636 0.24956 Eigenvalues --- 0.25223 0.25443 0.25990 0.27460 0.28021 Eigenvalues --- 0.29209 0.29830 0.30598 0.31283 0.32857 Eigenvalues --- 0.33377 0.33488 0.34300 0.34815 0.35003 Eigenvalues --- 0.35103 0.35217 0.35283 0.35390 0.35435 Eigenvalues --- 0.35461 0.35583 0.35641 0.35897 0.35949 Eigenvalues --- 0.36142 0.37403 0.37781 0.40471 0.42213 Eigenvalues --- 0.42513 0.43891 0.45797 0.45976 0.46303 Eigenvalues --- 0.46924 0.48151 0.48623 0.48907 0.49420 Eigenvalues --- 0.50815 0.51418 0.52104 0.53170 0.53991 Eigenvalues --- 0.55431 0.56004 0.56897 0.59744 0.61511 Eigenvalues --- 0.64505 0.68088 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=-1.19248557D-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= 1.07571868D-03 Quartic linear search produced a step of -0.89608. Iteration 1 RMS(Cart)= 0.00005441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 -0.00000 -0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 -0.00000 0.00000 -0.00000 2.18757 R16 2.04125 0.00000 -0.00000 0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 -0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 0.00000 2.06702 R21 2.93484 0.00000 0.00000 -0.00000 0.00000 2.93485 R22 2.78357 0.00000 -0.00000 0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 -0.00000 0.00000 2.04633 R28 2.75344 -0.00000 -0.00000 0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 0.00000 2.50990 R32 2.79200 0.00000 0.00000 -0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 -0.00000 0.00000 2.05142 R34 2.58507 -0.00000 -0.00000 0.00000 -0.00000 2.58507 R35 2.04090 0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 0.00000 0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 0.00000 0.00000 2.64691 R38 2.64596 -0.00000 -0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 -0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 -0.00000 0.00000 2.04902 R47 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 0.00000 1.79405 A4 1.79353 0.00000 0.00000 -0.00000 0.00000 1.79353 A5 1.91040 0.00000 0.00000 -0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 -0.00000 0.00000 2.09538 A7 2.27738 -0.00000 -0.00000 0.00000 -0.00000 2.27738 A8 1.95015 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 -0.00000 0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 0.00000 0.00000 -0.00000 0.00000 2.12451 A12 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A13 2.21553 0.00000 -0.00000 0.00000 0.00000 2.21553 A14 2.14166 0.00000 0.00000 -0.00000 0.00000 2.14166 A15 1.92721 -0.00000 -0.00000 0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 -0.00000 0.00000 -0.00000 1.88665 A17 1.90236 0.00000 0.00000 -0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 -0.00000 0.00000 1.95916 A19 1.87443 -0.00000 -0.00000 0.00000 0.00000 1.87443 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 -0.00000 0.00000 -0.00000 1.97768 A22 2.01263 -0.00000 -0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 -0.00000 -0.00000 -0.00000 2.11921 A25 2.10515 0.00000 0.00000 -0.00000 0.00000 2.10515 A26 2.03739 -0.00000 -0.00000 0.00000 -0.00000 2.03739 A27 2.14523 -0.00000 -0.00000 0.00000 -0.00000 2.14523 A28 1.94333 0.00000 0.00000 -0.00000 0.00000 1.94333 A29 2.07770 -0.00000 -0.00000 -0.00000 -0.00000 2.07770 A30 2.10537 0.00000 0.00000 0.00000 0.00000 2.10538 A31 2.10141 -0.00000 -0.00000 0.00000 0.00000 2.10141 A32 2.08413 0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 -0.00000 -0.00000 0.00000 -0.00000 2.11237 A35 2.07479 0.00000 0.00000 -0.00000 0.00000 2.07479 A36 2.07867 -0.00000 -0.00000 0.00000 -0.00000 2.07867 A37 2.00399 0.00000 0.00000 -0.00000 0.00000 2.00400 A38 2.06984 0.00000 -0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 -0.00000 -0.00000 0.00000 -0.00000 2.18573 A40 2.17566 -0.00000 -0.00000 0.00000 -0.00000 2.17565 A41 2.06415 -0.00000 -0.00000 0.00000 -0.00000 2.06415 A42 2.13883 0.00000 -0.00000 0.00000 -0.00000 2.13883 A43 2.06842 -0.00000 0.00000 -0.00000 0.00000 2.06842 A44 2.18236 -0.00000 0.00000 0.00000 0.00000 2.18236 A45 2.03573 0.00000 -0.00000 0.00000 -0.00000 2.03573 A46 2.13697 -0.00000 -0.00001 -0.00000 -0.00001 2.13696 A47 1.93822 -0.00000 -0.00000 0.00000 -0.00000 1.93822 A48 1.94430 0.00000 0.00000 -0.00000 0.00000 1.94431 A49 1.99360 -0.00000 -0.00000 0.00000 -0.00000 1.99360 A50 2.19265 -0.00000 -0.00000 0.00000 -0.00000 2.19265 A51 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A52 1.93317 -0.00000 -0.00000 0.00000 0.00000 1.93318 A53 2.10219 0.00000 -0.00000 -0.00000 -0.00000 2.10219 A54 2.24781 0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 0.00000 -0.00000 -0.00000 -0.00000 1.99575 A56 2.07767 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 -0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 -0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 0.00000 -0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 0.00000 -0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 -0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 0.00000 -0.00000 0.00000 0.00000 2.09055 A67 2.09722 0.00000 -0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 -0.00000 -0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 -0.00000 -0.00000 -0.00000 2.10356 A73 2.10538 -0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 -0.00000 -0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 A77 3.14172 -0.00000 -0.00000 0.00000 -0.00000 3.14172 D1 0.01120 -0.00000 -0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D3 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12431 -0.00000 0.00000 0.00001 0.00001 3.12432 D5 -0.87218 -0.00000 -0.00003 -0.00000 -0.00003 -0.87221 D6 1.68101 -0.00000 -0.00003 -0.00000 -0.00003 1.68098 D7 2.90139 -0.00000 -0.00003 0.00000 -0.00003 2.90136 D8 -0.00777 -0.00000 0.00000 0.00000 0.00000 -0.00777 D9 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D10 0.00722 0.00000 -0.00000 -0.00000 -0.00000 0.00722 D11 -3.12391 0.00000 0.00000 -0.00000 0.00000 -3.12391 D12 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D13 3.13385 -0.00000 0.00001 0.00000 0.00001 3.13386 D14 0.00502 0.00000 0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 0.00000 0.00000 -0.00000 0.00000 -3.13665 D16 -0.00471 -0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 -0.00000 -0.00000 -0.00000 -0.00000 3.12694 D18 -3.13768 -0.00000 -0.00001 -0.00000 -0.00001 -3.13769 D19 -0.00603 -0.00000 -0.00001 -0.00000 -0.00001 -0.00604 D20 -0.86292 0.00000 0.00003 0.00000 0.00003 -0.86290 D21 -3.01222 0.00000 0.00003 0.00000 0.00003 -3.01219 D22 1.19219 0.00000 0.00003 0.00000 0.00003 1.19222 D23 2.26928 0.00000 0.00003 0.00000 0.00004 2.26931 D24 0.11998 0.00000 0.00003 0.00000 0.00004 0.12002 D25 -1.95880 0.00000 0.00003 0.00000 0.00004 -1.95876 D26 -0.00649 -0.00000 -0.00000 -0.00000 -0.00000 -0.00649 D27 -3.13675 -0.00000 -0.00000 0.00000 -0.00000 -3.13675 D28 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D29 -3.13754 0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.18933 0.00000 0.00001 -0.00000 0.00001 1.18934 D31 -1.32373 0.00000 0.00002 -0.00000 0.00001 -1.32372 D32 -2.62644 0.00000 0.00002 -0.00000 0.00001 -2.62643 D33 -2.98733 -0.00000 0.00001 -0.00000 0.00001 -2.98732 D34 0.78279 0.00000 0.00002 -0.00000 0.00001 0.78280 D35 -0.51992 0.00000 0.00001 -0.00000 0.00001 -0.51991 D36 -0.88288 0.00000 0.00001 -0.00000 0.00001 -0.88287 D37 2.88724 0.00000 0.00002 -0.00000 0.00001 2.88726 D38 1.58453 0.00000 0.00001 -0.00000 0.00001 1.58455 D39 -0.04597 0.00000 0.00000 0.00000 0.00000 -0.04596 D40 -2.56342 0.00000 0.00000 0.00000 0.00000 -2.56341 D41 2.45548 -0.00000 -0.00000 0.00000 -0.00000 2.45548 D42 -0.06197 -0.00000 -0.00000 0.00000 -0.00000 -0.06197 D43 0.07344 0.00000 -0.00001 -0.00000 -0.00001 0.07343 D44 2.66087 0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38609 0.00000 -0.00001 -0.00000 -0.00001 -2.38610 D46 0.20133 0.00000 -0.00000 -0.00000 -0.00000 0.20133 D47 -2.89083 -0.00000 0.00001 -0.00000 0.00001 -2.89082 D48 0.26531 0.00000 0.00001 -0.00000 0.00001 0.26532 D49 -0.30399 -0.00000 0.00001 -0.00000 0.00000 -0.30398 D50 2.85215 -0.00000 0.00001 -0.00000 0.00001 2.85216 D51 2.26904 -0.00000 0.00001 -0.00000 0.00001 2.26905 D52 -0.85801 0.00000 0.00001 -0.00000 0.00001 -0.85800 D53 0.10422 -0.00000 -0.00002 0.00000 -0.00001 0.10421 D54 3.08566 -0.00000 -0.00001 0.00000 -0.00001 3.08565 D55 -2.44254 -0.00000 -0.00001 0.00000 -0.00001 -2.44255 D56 0.53889 0.00000 -0.00001 0.00000 -0.00001 0.53889 D57 1.27787 -0.00000 -0.00002 0.00000 -0.00001 1.27786 D58 -2.02388 0.00000 -0.00001 0.00000 -0.00001 -2.02388 D59 -0.19088 0.00000 -0.00001 0.00000 -0.00000 -0.19088 D60 -2.54820 -0.00000 -0.00000 0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 -0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D63 3.13831 0.00000 -0.00000 -0.00000 -0.00000 3.13831 D64 -0.20459 0.00000 -0.00000 0.00000 -0.00000 -0.20460 D65 -0.01794 -0.00000 -0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 -0.00001 0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 -0.00000 0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 -0.00000 0.00000 -0.00000 0.53948 D69 0.51686 0.00000 0.00000 -0.00000 0.00000 0.51686 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 0.00000 -0.00000 -0.28359 D72 2.62169 0.00000 -0.00000 0.00000 -0.00000 2.62169 D73 2.71970 0.00000 0.00001 -0.00000 0.00001 2.71970 D74 -0.25449 0.00000 0.00001 -0.00000 0.00000 -0.25449 D75 -0.14576 0.00000 0.00004 0.00000 0.00004 -0.14572 D76 2.98312 0.00000 0.00004 0.00000 0.00004 2.98317 D77 1.17049 0.00000 0.00004 0.00000 0.00004 1.17053 D78 -1.98381 0.00000 0.00004 0.00000 0.00004 -1.98377 D79 -2.75774 0.00000 0.00003 0.00000 0.00004 -2.75770 D80 0.37115 0.00000 0.00003 0.00000 0.00004 0.37119 D81 0.01200 -0.00000 -0.00000 -0.00000 -0.00000 0.01200 D82 -3.13795 -0.00000 -0.00000 0.00000 -0.00000 -3.13795 D83 -3.12438 -0.00000 -0.00000 -0.00001 -0.00001 -3.12439 D84 0.00885 -0.00000 -0.00000 -0.00000 -0.00001 0.00885 D85 -3.00621 -0.00000 -0.00002 -0.00005 -0.00008 -3.00629 D86 0.13606 0.00000 -0.00002 -0.00005 -0.00008 0.13598 D87 0.14410 -0.00000 -0.00002 -0.00006 -0.00008 0.14402 D88 -2.99682 0.00000 -0.00002 -0.00006 -0.00008 -2.99690 D89 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 0.00000 -0.00000 -0.00001 -0.00001 0.01859 D91 0.00753 0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 -0.00001 -0.00001 -3.12368 D93 3.13488 -0.00000 -0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 -0.00000 0.00000 0.00000 -0.00554 D95 -0.00606 -0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00000 0.00001 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.600922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578324 5.333676 7.261299 2 9 0 -1.127522 7.968435 3.817401 3 9 0 3.875563 9.622285 3.827610 4 8 0 3.099157 5.642123 4.899181 5 1 0 3.278964 5.389134 3.971801 6 7 0 5.299221 7.394284 0.962005 7 7 0 4.424383 5.993430 2.492947 8 7 0 4.969132 7.070872 3.098486 9 7 0 2.035429 7.549770 8.474665 10 7 0 -0.329087 9.373853 15.482053 11 6 0 4.644361 6.235761 1.212885 12 6 0 5.481512 7.894434 2.169880 13 6 0 4.924530 7.192413 4.546630 14 6 0 3.516939 6.947942 5.055011 15 6 0 2.405359 8.022703 4.909232 16 6 0 1.045689 7.535065 4.562274 17 6 0 0.101538 8.395010 4.137206 18 6 0 0.338416 9.827042 4.264426 19 6 0 1.627506 10.192306 4.201376 20 6 0 2.655273 9.363440 4.345389 21 6 0 3.040033 7.600906 6.286245 22 6 0 2.257430 6.937836 7.349618 23 6 0 0.953179 5.546242 8.843936 24 6 0 1.296774 6.773816 9.340234 25 6 0 0.946968 7.315625 10.666763 26 6 0 0.339261 6.516348 11.643372 27 6 0 0.007389 7.041422 12.882005 28 6 0 0.286493 8.384017 13.162368 29 6 0 0.898701 9.190795 12.197743 30 6 0 1.225277 8.656060 10.960523 31 6 0 -0.054498 8.932872 14.447547 32 1 0 4.320363 5.552473 0.441564 33 1 0 5.958819 8.830804 2.419598 34 1 0 0.815537 6.482147 4.667148 35 1 0 -0.478163 10.461974 4.602250 36 1 0 3.661851 8.394643 6.688461 37 1 0 0.371225 4.765998 9.311847 38 1 0 0.130255 5.471111 11.441999 39 1 0 -0.461945 6.420102 13.636382 40 1 0 1.113167 10.229585 12.422711 41 1 0 1.699586 9.270379 10.204450 42 1 0 5.293336 8.179805 4.814265 43 1 0 5.569274 6.427064 4.988212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111163 0.000000 3 F 5.954804 5.269363 0.000000 4 O 2.826247 4.944370 4.194373 0.000000 5 H 3.703519 5.108204 4.277416 0.977941 0.000000 6 N 7.600808 7.055917 3.899036 4.838565 4.142576 7 N 5.592182 6.039741 3.905268 2.769405 1.965748 8 N 5.643088 6.204164 2.870057 2.963214 2.539210 9 N 2.567542 5.645320 5.410779 4.189835 5.146893 10 N 9.356391 11.776111 12.392209 11.733535 12.703618 11 C 6.840881 6.565082 4.346997 4.040896 3.192601 12 C 6.907597 6.811690 2.883160 4.265865 3.791393 13 C 4.692699 6.145024 2.742554 2.420677 2.508013 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928762 16 C 3.523428 2.337839 3.592271 2.813088 3.152966 17 C 4.616559 1.339712 3.980619 4.140618 4.377064 18 C 5.541567 2.408988 3.569895 5.053529 5.331743 19 C 5.742110 3.561350 2.349125 4.832893 5.084336 20 C 5.089337 4.066245 1.350631 3.788393 4.040256 21 C 2.868389 4.857858 3.290740 2.400890 3.210245 22 C 1.744223 4.999659 4.714781 2.896898 3.853785 23 C 1.714856 5.955031 7.093517 4.491715 5.401080 24 C 2.544650 6.148659 6.719594 4.924659 5.887826 25 C 3.990479 7.186336 7.789183 6.379461 7.346570 26 C 4.704950 8.093567 9.123509 7.339306 8.292495 27 C 6.080837 9.182288 10.178688 8.674246 9.634573 28 C 6.767276 9.460473 10.077322 9.149279 10.118830 29 C 6.301408 8.708035 8.894212 8.408572 9.369333 30 C 4.984690 7.551998 7.670466 7.023895 7.983274 31 C 8.201371 10.727605 11.344767 10.580447 11.550381 32 H 7.353599 6.849277 5.312864 4.622740 3.684258 33 H 7.406801 7.274185 2.636076 4.949110 4.629908 34 H 2.937762 2.589710 4.464197 2.444259 2.783282 35 H 6.131812 2.693583 4.501120 6.009688 6.344066 36 H 3.746832 5.600244 3.120456 3.330843 4.069389 37 H 2.446241 6.533818 8.120392 5.261257 6.112228 38 H 4.426516 8.121152 9.446613 7.186939 8.107093 39 H 6.781202 9.962565 11.192853 9.467068 10.414481 40 H 7.129269 9.175230 9.048503 9.032855 9.976900 41 H 4.916754 7.105068 6.747059 6.577911 7.510287 42 H 5.281074 6.501218 2.250404 3.355811 3.543344 43 H 4.721240 6.970917 3.798037 2.593364 2.712177 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143229 0.000000 10 N 15.698036 14.238665 13.664830 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433469 12 C 1.319978 2.199025 1.342794 7.193371 14.600194 13 C 3.609803 2.430086 1.453920 4.889179 12.326502 14 C 4.486474 2.880749 2.439665 3.775063 11.375419 15 C 4.934566 3.746043 3.279896 3.615637 11.003970 16 C 5.574432 4.251391 4.213260 4.035666 11.158526 17 C 6.172461 5.211349 5.150316 4.823683 11.395136 18 C 6.436916 5.876210 5.513568 5.078577 11.246604 19 C 5.639498 5.326519 4.703847 5.040873 11.478318 20 C 4.723909 4.232996 3.487776 4.552420 11.529605 21 C 5.787413 4.346206 3.763531 2.408532 9.952748 22 C 7.089601 5.401374 5.044121 1.299799 8.874725 23 C 9.188481 7.251503 7.173742 2.306892 7.769132 24 C 9.305873 7.568109 7.248026 1.377289 6.864805 25 C 10.636288 8.980639 8.574178 2.458631 5.389957 26 C 11.809470 10.034537 9.734387 3.739740 4.831924 27 C 13.046624 11.337577 10.969823 4.878115 3.509088 28 C 13.227088 11.690747 11.177351 5.072406 2.596084 29 C 12.199747 10.809100 10.191122 4.224503 3.511077 30 C 10.870117 9.435238 8.851039 2.838963 4.834823 31 C 14.590730 13.100120 12.550104 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199896 33 H 2.150171 3.226541 2.130195 7.327883 14.507253 34 H 5.887572 4.241434 4.478801 4.138253 11.253190 35 H 7.486005 6.960747 6.590441 5.458450 10.935097 36 H 6.039370 4.893834 4.043424 2.559216 9.706374 37 H 10.045541 8.026959 8.065919 3.349602 7.732671 38 H 11.842596 9.939712 9.776921 4.093358 5.635993 39 H 13.956356 12.175154 11.872967 5.844343 3.485513 40 H 12.526363 11.292005 10.572943 4.859943 3.488831 41 H 10.094548 8.810799 8.125423 2.462812 5.655025 42 H 3.931537 3.305122 2.068512 4.940590 12.117718 43 H 4.149552 2.779417 2.084640 5.089586 12.393342 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676459 4.121070 2.677141 1.553053 0.000000 16 C 5.084982 5.052645 3.893978 2.587388 1.485555 17 C 5.818183 5.750223 4.987497 3.821170 2.458094 18 C 6.383602 5.879926 5.296542 4.360878 2.818451 19 C 5.804028 4.925500 4.470898 3.850266 2.411076 20 C 4.852981 3.857258 3.146964 2.660951 1.475788 21 C 5.493311 4.794938 2.597009 1.473003 1.573814 22 C 6.621922 6.175716 3.877496 2.617573 2.674753 23 C 8.504893 8.400168 6.078515 4.784724 4.870687 24 C 8.806228 8.377457 6.026150 4.829347 4.735236 25 C 10.208459 9.648530 7.300152 6.183179 5.981307 26 C 11.287501 10.866872 8.476173 7.327374 7.203230 27 C 12.582487 12.059986 9.678820 8.578317 8.383215 28 C 12.899463 12.168101 9.857091 8.844621 8.528446 29 C 11.976197 11.101385 8.873577 7.931216 7.533714 30 C 10.609638 9.796479 7.547500 6.560827 6.197730 31 C 14.300698 13.508029 11.218203 10.242795 9.892359 32 H 1.080182 3.133707 4.461612 4.886380 5.452461 33 H 3.149318 1.080264 2.877211 4.056273 4.413432 34 H 5.162610 5.477429 4.171670 2.768570 2.226983 35 H 7.455798 6.930109 6.315237 5.339874 3.789324 36 H 5.967247 4.896830 2.761731 2.186802 2.209699 37 H 9.274324 9.322544 7.023344 5.725124 5.841819 38 H 11.206990 10.976367 8.572868 7.378636 7.373179 39 H 13.433228 12.999192 10.594063 9.473651 9.324854 40 H 12.412904 11.386655 9.261942 8.416075 7.936779 41 H 9.936239 8.986128 6.835871 5.934072 5.485813 42 H 4.143720 2.666387 1.087470 2.175094 2.893806 43 H 3.891678 3.178658 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042546 3.613484 2.649809 22 C 3.097464 4.134104 4.642040 4.571630 3.881652 23 C 4.721928 5.567233 6.298818 6.602575 6.140444 24 C 4.844733 5.579279 6.000372 6.180883 5.787931 25 C 6.109229 6.671952 6.904164 7.109125 6.860877 26 C 7.188795 7.741344 8.087617 8.399735 8.168868 27 C 8.398790 8.849439 9.062667 9.375829 9.234548 28 C 8.675177 9.027063 9.014343 9.239459 9.182020 29 C 7.814309 8.138857 7.978487 8.091728 8.048280 30 C 6.498189 6.920158 6.855322 6.943191 6.804798 31 C 10.044048 10.325540 10.229853 10.459414 10.468135 32 H 5.624447 6.287787 6.981555 6.551008 5.704020 33 H 5.514422 6.119464 5.998735 4.877366 3.860801 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355794 3.681813 2.727958 37 H 5.539049 6.326086 7.147846 7.559098 7.142762 38 H 7.240755 7.868291 8.398513 8.772574 8.478668 39 H 9.265826 9.718647 10.004068 10.373748 10.232440 40 H 8.309721 8.546266 8.204871 8.237493 8.268702 41 H 5.939112 6.334941 6.119359 6.073882 5.937221 42 H 4.303684 5.240181 5.250424 4.226595 2.929200 43 H 4.676741 5.873088 6.280573 5.507602 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096659 4.721583 3.025697 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778660 2.421837 28 C 7.448242 6.305877 5.210210 4.268737 2.793874 29 C 6.485281 5.516002 4.953156 3.763723 2.421259 30 C 5.124019 4.129923 3.771597 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232346 32 H 6.324208 7.341398 9.051951 9.477346 10.910691 33 H 4.998291 6.448931 8.781623 8.594246 9.768836 34 H 2.970098 3.079343 4.282572 4.706845 6.058659 35 H 4.837278 5.239374 6.648689 6.261102 6.979171 36 H 1.085567 2.128806 4.482897 3.905454 4.935763 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291632 4.839807 2.726312 2.734085 2.161074 39 H 8.226947 6.869239 5.072843 4.655652 3.406704 40 H 6.948309 6.154772 5.896349 4.634406 3.406192 41 H 4.465005 3.728540 4.034516 2.672443 2.145048 42 H 2.753039 4.145748 6.481579 6.199492 7.340944 43 H 3.075687 4.099444 6.078716 6.108567 7.375717 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927226 13.250784 13.642162 12.773132 11.395626 33 H 11.046001 12.168951 12.156562 11.015739 9.766491 34 H 6.992547 8.273438 8.721568 8.003346 6.670858 35 H 8.112555 8.971637 8.841845 7.823245 6.825735 36 H 6.254498 7.317533 7.301001 6.214583 4.925012 37 H 2.915606 4.249231 5.284293 5.308998 4.310466 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405551 3.873815 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599224 9.712136 9.736580 8.651628 7.385960 43 H 8.464760 9.675948 9.927450 9.023846 7.714093 31 32 33 34 35 31 C 0.000000 32 H 15.057691 0.000000 33 H 13.447749 4.164686 0.000000 34 H 10.120238 5.568093 6.084491 0.000000 35 H 9.972338 8.027475 6.989952 4.185319 0.000000 36 H 8.619998 6.894584 4.867185 3.980560 5.076008 37 H 6.627179 9.741465 9.759454 4.971499 7.439483 38 H 4.588163 11.771711 11.254484 6.884069 8.488878 39 H 2.671707 14.061524 13.147392 9.059965 9.897097 40 H 2.672988 13.255541 11.202643 8.618622 7.984106 41 H 4.603759 10.770572 8.884718 6.262388 6.127572 42 H 11.043847 5.193271 2.569260 4.791073 6.209948 43 H 11.286492 4.795486 3.539418 4.764885 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556747 0.000000 38 H 6.604191 2.256723 0.000000 39 H 8.317338 4.704448 2.463047 0.000000 40 H 6.537922 6.330777 4.956913 4.297224 0.000000 41 H 4.120628 4.780244 4.292873 4.957262 2.486895 42 H 2.494095 7.490627 8.827303 10.679399 8.919858 43 H 3.224977 6.962232 8.494006 10.543552 9.465085 41 42 43 41 H 0.000000 42 H 6.569512 0.000000 43 H 7.089997 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253056 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4342389868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000011 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000111 -0.000070 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1948. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2106 374. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1948. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2545 899. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001884 -0.000000357 0.000000156 2 9 -0.000000773 -0.000002840 0.000000376 3 9 -0.000002034 0.000001218 -0.000000296 4 8 0.000001212 0.000000774 0.000000099 5 1 0.000001479 0.000000757 -0.000000180 6 7 -0.000000613 0.000002146 -0.000000322 7 7 0.000000780 0.000001666 -0.000000180 8 7 -0.000000117 0.000001996 -0.000000344 9 7 0.000000298 -0.000000145 0.000000092 10 7 -0.000000405 -0.000001634 0.000000185 11 6 0.000000398 0.000001807 -0.000000376 12 6 -0.000000788 0.000002563 -0.000000379 13 6 0.000000028 0.000002161 -0.000000259 14 6 0.000000442 0.000000952 -0.000000166 15 6 -0.000000824 0.000000127 0.000000016 16 6 -0.000000134 -0.000001044 0.000000147 17 6 -0.000000854 -0.000001611 0.000000203 18 6 -0.000002176 -0.000001755 0.000000160 19 6 -0.000002451 -0.000000530 -0.000000075 20 6 -0.000001624 0.000000266 -0.000000168 21 6 -0.000000119 0.000000705 -0.000000135 22 6 0.000000581 0.000000085 -0.000000053 23 6 0.000001845 -0.000000861 0.000000374 24 6 0.000000901 -0.000000589 0.000000084 25 6 0.000000671 -0.000000829 0.000000204 26 6 0.000001483 -0.000001245 0.000000287 27 6 0.000001205 -0.000001518 0.000000231 28 6 0.000000110 -0.000001216 0.000000167 29 6 -0.000000657 -0.000000809 0.000000048 30 6 -0.000000390 -0.000000578 0.000000049 31 6 -0.000000149 -0.000001461 0.000000273 32 1 0.000000850 0.000001479 -0.000000177 33 1 -0.000001542 0.000002873 -0.000000531 34 1 0.000000619 -0.000001182 0.000000213 35 1 -0.000002583 -0.000002191 0.000000216 36 1 -0.000000681 0.000001251 -0.000000239 37 1 0.000002551 -0.000001366 0.000000337 38 1 0.000002275 -0.000001466 0.000000343 39 1 0.000001762 -0.000001851 0.000000387 40 1 -0.000001471 -0.000000582 0.000000001 41 1 -0.000000983 -0.000000225 -0.000000000 42 1 -0.000000689 0.000002416 -0.000000448 43 1 0.000000684 0.000002643 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002873 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 0.000000148 RMS 0.000000042 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 71 DE= -8.00D-11 DEPred=-4.60D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00116 0.00229 0.00337 0.01042 0.01127 Eigenvalues --- 0.01321 0.01627 0.01657 0.01705 0.01809 Eigenvalues --- 0.01868 0.01912 0.02000 0.02056 0.02092 Eigenvalues --- 0.02133 0.02146 0.02161 0.02189 0.02204 Eigenvalues --- 0.02216 0.02244 0.02296 0.02380 0.02473 Eigenvalues --- 0.02518 0.02542 0.02620 0.02657 0.03144 Eigenvalues --- 0.03436 0.03449 0.04841 0.05385 0.05812 Eigenvalues --- 0.05965 0.06493 0.06535 0.07326 0.07556 Eigenvalues --- 0.08248 0.08948 0.09213 0.10550 0.12392 Eigenvalues --- 0.13276 0.14243 0.15497 0.15816 0.15975 Eigenvalues --- 0.16001 0.16009 0.16020 0.16091 0.16116 Eigenvalues --- 0.16157 0.17183 0.18204 0.20506 0.21579 Eigenvalues --- 0.22002 0.22246 0.22602 0.22966 0.23756 Eigenvalues --- 0.23820 0.24248 0.24502 0.24638 0.24962 Eigenvalues --- 0.25250 0.25463 0.25990 0.27505 0.28081 Eigenvalues --- 0.29221 0.29855 0.30671 0.31285 0.32908 Eigenvalues --- 0.33364 0.33498 0.34281 0.34808 0.34976 Eigenvalues --- 0.35105 0.35210 0.35282 0.35389 0.35435 Eigenvalues --- 0.35462 0.35581 0.35637 0.35898 0.35949 Eigenvalues --- 0.36149 0.37197 0.37788 0.40479 0.42192 Eigenvalues --- 0.42510 0.43866 0.45722 0.45851 0.46240 Eigenvalues --- 0.46831 0.48189 0.48602 0.48909 0.49273 Eigenvalues --- 0.50866 0.51406 0.52071 0.53188 0.54030 Eigenvalues --- 0.55401 0.56025 0.56966 0.59762 0.61573 Eigenvalues --- 0.64503 0.68007 1.29684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.19182917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51230 0.48770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 -0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 -0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 -0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 -0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 -0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 0.00000 2.45626 R14 2.60270 0.00000 -0.00000 0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 0.00000 2.04125 R17 2.04140 0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 -0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 -0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 -0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 -0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 -0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 -0.00000 0.00000 0.00000 2.05142 R34 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 0.00000 -0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 -0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04755 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 -0.00000 0.00000 0.00000 1.79405 A4 1.79353 0.00000 -0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A7 2.27738 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 0.00000 -0.00000 0.00000 -0.00000 1.95016 A9 2.00083 -0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 -0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 -0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 0.00000 -0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 0.00000 -0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 -0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 -0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 -0.00000 0.00000 -0.00000 1.91352 A21 1.97768 -0.00000 0.00000 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3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 D1 0.01120 -0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D3 -0.01257 0.00000 -0.00000 0.00000 0.00000 -0.01257 D4 3.12432 -0.00000 -0.00000 -0.00000 -0.00001 3.12431 D5 -0.87221 0.00000 0.00001 -0.00002 -0.00000 -0.87222 D6 1.68098 0.00000 0.00002 -0.00002 -0.00001 1.68097 D7 2.90136 -0.00000 0.00001 -0.00002 -0.00001 2.90135 D8 -0.00777 -0.00000 -0.00000 0.00000 -0.00000 -0.00777 D9 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D10 0.00722 0.00000 0.00000 -0.00000 0.00000 0.00722 D11 -3.12391 0.00000 -0.00000 0.00000 0.00000 -3.12391 D12 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D13 3.13386 -0.00000 -0.00000 0.00001 0.00000 3.13386 D14 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D15 -3.13665 0.00000 -0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 0.00000 -0.00000 0.00000 0.00000 -0.00471 D17 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D18 -3.13769 0.00000 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3.08565 D55 -2.44255 0.00000 0.00000 -0.00001 -0.00000 -2.44256 D56 0.53889 0.00000 0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 0.00000 0.00001 -0.00001 -0.00000 1.27786 D58 -2.02388 0.00000 0.00000 -0.00001 -0.00000 -2.02389 D59 -0.19088 0.00000 0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 0.00000 -0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51686 0.00000 -0.00000 0.00000 0.00000 0.51687 D70 -2.40518 0.00000 -0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71970 0.00000 -0.00000 0.00001 0.00000 2.71971 D74 -0.25449 0.00000 -0.00000 0.00000 0.00000 -0.25449 D75 -0.14572 0.00000 -0.00002 0.00002 -0.00000 -0.14572 D76 2.98317 0.00000 -0.00002 0.00002 -0.00000 2.98317 D77 1.17053 0.00000 -0.00002 0.00002 -0.00000 1.17052 D78 -1.98377 0.00000 -0.00002 0.00002 -0.00000 -1.98377 D79 -2.75770 0.00000 -0.00002 0.00002 -0.00000 -2.75770 D80 0.37119 0.00000 -0.00002 0.00001 -0.00000 0.37118 D81 0.01200 -0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13795 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12439 0.00000 0.00000 0.00000 0.00001 -3.12438 D84 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D85 -3.00629 0.00000 0.00004 0.00003 0.00006 -3.00622 D86 0.13598 0.00000 0.00004 0.00003 0.00006 0.13605 D87 0.14402 0.00000 0.00004 0.00003 0.00007 0.14408 D88 -2.99690 0.00000 0.00004 0.00003 0.00007 -2.99683 D89 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01859 0.00000 0.00000 0.00000 0.00001 0.01860 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00001 -3.12367 D93 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 -0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 0.00000 -0.00000 -0.00000 -0.00001 3.12748 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00099 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 0.000037 0.000004 NO Predicted change in Energy=-2.352133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578307 5.333680 7.261295 2 9 0 -1.127513 7.968465 3.817398 3 9 0 3.875586 9.622280 3.827624 4 8 0 3.099144 5.642120 4.899178 5 1 0 3.278946 5.389135 3.971795 6 7 0 5.299223 7.394282 0.962007 7 7 0 4.424365 5.993430 2.492940 8 7 0 4.969129 7.070861 3.098485 9 7 0 2.035432 7.549766 8.474667 10 7 0 -0.329097 9.373852 15.482050 11 6 0 4.644347 6.235766 1.212879 12 6 0 5.481519 7.894422 2.169885 13 6 0 4.924530 7.192394 4.546630 14 6 0 3.516938 6.947935 5.055012 15 6 0 2.405366 8.022705 4.909234 16 6 0 1.045693 7.535077 4.562273 17 6 0 0.101549 8.395030 4.137205 18 6 0 0.338438 9.827060 4.264430 19 6 0 1.627530 10.192315 4.201382 20 6 0 2.655291 9.363442 4.345396 21 6 0 3.040036 7.600900 6.286247 22 6 0 2.257427 6.937834 7.349618 23 6 0 0.953165 5.546246 8.843934 24 6 0 1.296770 6.773816 9.340234 25 6 0 0.946967 7.315624 10.666764 26 6 0 0.339321 6.516328 11.643395 27 6 0 0.007447 7.041403 12.882028 28 6 0 0.286488 8.384015 13.162366 29 6 0 0.898636 9.190812 12.197719 30 6 0 1.225214 8.656077 10.960500 31 6 0 -0.054506 8.932870 14.447545 32 1 0 4.320340 5.552487 0.441554 33 1 0 5.958838 8.830785 2.419608 34 1 0 0.815533 6.482161 4.667145 35 1 0 -0.478137 10.461997 4.602255 36 1 0 3.661860 8.394632 6.688464 37 1 0 0.371199 4.766009 9.311841 38 1 0 0.130370 5.471077 11.442041 39 1 0 -0.461839 6.420068 13.636423 40 1 0 1.113053 10.229616 12.422669 41 1 0 1.699478 9.270410 10.204410 42 1 0 5.293348 8.179781 4.814270 43 1 0 5.569266 6.427036 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111163 0.000000 3 F 5.954803 5.269365 0.000000 4 O 2.826248 4.944367 4.194373 0.000000 5 H 3.703519 5.108196 4.277415 0.977941 0.000000 6 N 7.600810 7.055911 3.899035 4.838567 4.142579 7 N 5.592184 6.039727 3.905264 2.769406 1.965749 8 N 5.643089 6.204157 2.870055 2.963214 2.539211 9 N 2.567542 5.645324 5.410775 4.189835 5.146893 10 N 9.356388 11.776107 12.392204 11.733535 12.703618 11 C 6.840884 6.565070 4.346994 4.040899 3.192605 12 C 6.907599 6.811688 2.883160 4.265866 3.791395 13 C 4.692700 6.145022 2.742554 2.420676 2.508013 14 C 3.351387 4.913664 2.964326 1.379851 1.913075 15 C 3.667025 3.698145 2.426946 2.479641 2.928759 16 C 3.523428 2.337839 3.592272 2.813086 3.152959 17 C 4.616559 1.339712 3.980620 4.140616 4.377056 18 C 5.541565 2.408988 3.569895 5.053527 5.331736 19 C 5.742110 3.561351 2.349125 4.832892 5.084331 20 C 5.089336 4.066245 1.350631 3.788392 4.040252 21 C 2.868389 4.857858 3.290737 2.400890 3.210244 22 C 1.744223 4.999660 4.714778 2.896899 3.853785 23 C 1.714857 5.955034 7.093515 4.491716 5.401081 24 C 2.544650 6.148663 6.719591 4.924659 5.887826 25 C 3.990478 7.186340 7.789179 6.379462 7.346570 26 C 4.704950 8.093611 9.123507 7.339301 8.292491 27 C 6.080836 9.182325 10.178686 8.674242 9.634570 28 C 6.767274 9.460471 10.077318 9.149279 10.118830 29 C 6.301405 8.707996 8.894206 8.408577 9.369336 30 C 4.984688 7.551956 7.670459 7.023900 7.983277 31 C 8.201369 10.727602 11.344763 10.580447 11.550381 32 H 7.353603 6.849261 5.312860 4.622744 3.684262 33 H 7.406802 7.274186 2.636079 4.949111 4.629910 34 H 2.937762 2.589710 4.464198 2.444257 2.783275 35 H 6.131810 2.693583 4.501120 6.009686 6.344059 36 H 3.746833 5.600244 3.120450 3.330844 4.069389 37 H 2.446242 6.533817 8.120390 5.261259 6.112230 38 H 4.426516 8.121231 9.446612 7.186928 8.107084 39 H 6.781201 9.962625 11.192853 9.467061 10.414476 40 H 7.129267 9.175164 9.048495 9.032863 9.976905 41 H 4.916752 7.104988 6.747048 6.577920 7.510293 42 H 5.281075 6.501221 2.250406 3.355811 3.543344 43 H 4.721240 6.970915 3.798037 2.593361 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143229 0.000000 10 N 15.698036 14.238667 13.664832 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433469 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430087 1.453920 4.889180 12.326507 14 C 4.486475 2.880749 2.439665 3.775063 11.375420 15 C 4.934565 3.746037 3.279893 3.615637 11.003968 16 C 5.574429 4.251381 4.213255 4.035669 11.158524 17 C 6.172455 5.211337 5.150310 4.823686 11.395133 18 C 6.436909 5.876198 5.513561 5.078578 11.246600 19 C 5.639492 5.326509 4.703843 5.040874 11.478316 20 C 4.723906 4.232988 3.487772 4.552420 11.529603 21 C 5.787412 4.346205 3.763530 2.408533 9.952749 22 C 7.089601 5.401374 5.044121 1.299799 8.874725 23 C 9.188483 7.251505 7.173743 2.306892 7.769129 24 C 9.305874 7.568109 7.248026 1.377289 6.864804 25 C 10.636288 8.980640 8.574178 2.458631 5.389956 26 C 11.809466 10.034532 9.734378 3.739736 4.831925 27 C 13.046621 11.337573 10.969816 4.878113 3.509088 28 C 13.227088 11.690748 11.177352 5.072406 2.596084 29 C 12.199751 10.809105 10.191132 4.224507 3.511077 30 C 10.870121 9.435243 8.851049 2.838968 4.834822 31 C 14.590730 13.100121 12.550105 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587248 16.199895 33 H 2.150171 3.226541 2.130195 7.327883 14.507255 34 H 5.887571 4.241426 4.478797 4.138256 11.253188 35 H 7.485998 6.960735 6.590434 5.458451 10.935091 36 H 6.039369 4.893834 4.043423 2.559216 9.706377 37 H 10.045544 8.026962 8.065921 3.349602 7.732666 38 H 11.842587 9.939701 9.776902 4.093350 5.635995 39 H 13.956351 12.175147 11.872955 5.844339 3.485513 40 H 12.526369 11.292014 10.572959 4.859949 3.488830 41 H 10.094554 8.810810 8.125441 2.462821 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117724 43 H 4.149551 2.779419 2.084640 5.089589 12.393351 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066967 3.616542 1.516420 0.000000 15 C 4.676455 4.121069 2.677142 1.553053 0.000000 16 C 5.084974 5.052643 3.893977 2.587388 1.485554 17 C 5.818172 5.750221 4.987496 3.821169 2.458094 18 C 6.383589 5.879923 5.296541 4.360877 2.818450 19 C 5.804017 4.925497 4.470899 3.850266 2.411077 20 C 4.852974 3.857257 3.146965 2.660951 1.475788 21 C 5.493311 4.794938 2.597010 1.473003 1.573814 22 C 6.621922 6.175716 3.877497 2.617573 2.674753 23 C 8.504896 8.400170 6.078517 4.784725 4.870688 24 C 8.806229 8.377457 6.026150 4.829347 4.735237 25 C 10.208460 9.648530 7.300153 6.183179 5.981307 26 C 11.287499 10.866865 8.476160 7.327369 7.203238 27 C 12.582485 12.059980 9.678810 8.578312 8.383222 28 C 12.899464 12.168102 9.857095 8.844622 8.528445 29 C 11.976200 11.101392 8.873594 7.931221 7.533706 30 C 10.609641 9.796487 7.547518 6.560833 6.197720 31 C 14.300699 13.508031 11.218208 10.242796 9.892358 32 H 1.080182 3.133708 4.461613 4.886381 5.452455 33 H 3.149318 1.080264 2.877210 4.056273 4.413434 34 H 5.162604 5.477428 4.171669 2.768569 2.226983 35 H 7.455786 6.930106 6.315236 5.339873 3.789323 36 H 5.967246 4.896829 2.761733 2.186802 2.209698 37 H 9.274328 9.322546 7.023347 5.725126 5.841819 38 H 11.206984 10.976351 8.572841 7.378624 7.373193 39 H 13.433225 12.999181 10.594045 9.473644 9.324866 40 H 12.412908 11.386669 9.261969 8.416084 7.936765 41 H 9.936244 8.986143 6.835904 5.934084 5.485793 42 H 4.143720 2.666386 1.087470 2.175094 2.893810 43 H 3.891678 3.178657 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417045 1.457056 0.000000 19 C 2.744029 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637010 3.726088 4.042545 3.613484 2.649809 22 C 3.097465 4.134105 4.642040 4.571631 3.881652 23 C 4.721930 5.567236 6.298819 6.602577 6.140445 24 C 4.844736 5.579283 6.000374 6.180885 5.787931 25 C 6.109232 6.671955 6.904165 7.109127 6.860876 26 C 7.188818 7.741379 8.087650 8.399758 8.168878 27 C 8.398809 8.849468 9.062695 9.375849 9.234556 28 C 8.675177 9.027062 9.014341 9.239458 9.182019 29 C 7.814290 8.138827 7.978453 8.091706 8.048268 30 C 6.498167 6.920124 6.855285 6.943166 6.804784 31 C 10.044046 10.325538 10.229849 10.459413 10.468133 32 H 5.624438 6.287773 6.981540 6.550995 5.704011 33 H 5.514424 6.119466 5.998736 4.877367 3.860803 34 H 1.082869 2.109426 3.402668 3.826424 3.433659 35 H 3.300078 2.196510 1.088147 2.160385 3.330341 36 H 3.479059 4.380038 4.355792 3.681812 2.727956 37 H 5.539050 6.326086 7.147844 7.559098 7.142761 38 H 7.240795 7.868352 8.398570 8.772612 8.478685 39 H 9.265856 9.718694 10.004114 10.373780 10.232455 40 H 8.309688 8.546213 8.204813 8.237454 8.268682 41 H 5.939067 6.334875 6.119286 6.073832 5.937195 42 H 4.303687 5.240184 5.250428 4.226600 2.929205 43 H 4.676739 5.873086 6.280572 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096655 4.721580 3.025699 2.507501 1.400684 27 C 7.281069 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268736 2.793873 29 C 6.485285 5.516005 4.953152 3.763722 2.421258 30 C 5.124024 4.129926 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624582 5.707197 4.232345 32 H 6.324207 7.341399 9.051955 9.477347 10.910692 33 H 4.998291 6.448931 8.781624 8.594245 9.768835 34 H 2.970098 3.079344 4.282575 4.706848 6.058660 35 H 4.837277 5.239374 6.648689 6.261103 6.979173 36 H 1.085567 2.128807 4.482899 3.905454 4.935764 37 H 4.930874 3.482097 1.079996 2.211058 2.944124 38 H 6.291623 4.839801 2.726317 2.734083 2.161073 39 H 8.226942 6.869236 5.072845 4.655651 3.406704 40 H 6.948316 6.154776 5.896344 4.634406 3.406191 41 H 4.465015 3.728545 4.034511 2.672443 2.145048 42 H 2.753041 4.145750 6.481580 6.199493 7.340945 43 H 3.075690 4.099446 6.078718 6.108569 7.375720 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927227 13.250785 13.642162 12.773131 11.395626 33 H 11.045992 12.168943 12.156563 11.015749 9.766501 34 H 6.992569 8.273455 8.721567 8.003328 6.670837 35 H 8.112595 8.971672 8.841842 7.823202 6.825689 36 H 6.254489 7.317526 7.301004 6.214596 4.925026 37 H 2.915610 4.249232 5.284288 5.308990 4.310458 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599210 9.712125 9.736584 8.651647 7.385980 43 H 8.464741 9.675933 9.927457 9.023875 7.714123 31 32 33 34 35 31 C 0.000000 32 H 15.057691 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120236 5.568086 6.084493 0.000000 35 H 9.972333 8.027459 6.989953 4.185318 0.000000 36 H 8.620001 6.894583 4.867183 3.980560 5.076006 37 H 6.627173 9.741470 9.759456 4.971500 7.439479 38 H 4.588164 11.771711 11.254464 6.884109 8.488948 39 H 2.671707 14.061525 13.147379 9.059993 9.897153 40 H 2.672988 13.255540 11.202660 8.618591 7.984032 41 H 4.603758 10.770572 8.884737 6.262348 6.127481 42 H 11.043852 5.193271 2.569258 4.791074 6.209952 43 H 11.286501 4.795488 3.539417 4.764882 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604172 2.256740 0.000000 39 H 8.317327 4.704453 2.463048 0.000000 40 H 6.537942 6.330767 4.956913 4.297225 0.000000 41 H 4.120655 4.780234 4.292873 4.957263 2.486895 42 H 2.494097 7.490630 8.827274 10.679379 8.919890 43 H 3.224982 6.962235 8.493964 10.543525 9.465130 41 42 43 41 H 0.000000 42 H 6.569549 0.000000 43 H 7.090050 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344910842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000041 0.000032 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3322 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2293 1835. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001875 -0.000000505 0.000000156 2 9 -0.000000664 -0.000002760 0.000000376 3 9 -0.000001982 0.000001235 -0.000000321 4 8 0.000001295 0.000000688 -0.000000117 5 1 0.000001447 0.000000759 0.000000056 6 7 -0.000000609 0.000002285 -0.000000380 7 7 0.000000702 0.000001541 -0.000000196 8 7 0.000000109 0.000002119 -0.000000228 9 7 0.000000174 0.000000052 0.000000038 10 7 -0.000000397 -0.000001634 0.000000272 11 6 0.000000413 0.000001816 -0.000000267 12 6 -0.000000849 0.000002477 -0.000000516 13 6 -0.000000053 0.000002184 -0.000000337 14 6 0.000000272 0.000000923 -0.000000170 15 6 -0.000000467 0.000000157 0.000000021 16 6 -0.000000255 -0.000001024 0.000000175 17 6 -0.000001043 -0.000001912 0.000000266 18 6 -0.000002099 -0.000001306 0.000000061 19 6 -0.000002478 -0.000000745 0.000000026 20 6 -0.000001775 0.000000367 -0.000000128 21 6 -0.000000131 0.000000711 -0.000000202 22 6 0.000000591 0.000000053 0.000000047 23 6 0.000001839 -0.000000925 0.000000173 24 6 0.000001058 -0.000000573 0.000000162 25 6 0.000000682 -0.000000832 0.000000123 26 6 0.000001427 -0.000001303 0.000000281 27 6 0.000001146 -0.000001543 0.000000271 28 6 0.000000125 -0.000001197 0.000000251 29 6 -0.000000635 -0.000000765 0.000000068 30 6 -0.000000352 -0.000000554 0.000000071 31 6 -0.000000173 -0.000001465 0.000000164 32 1 0.000000848 0.000001452 -0.000000134 33 1 -0.000001520 0.000002854 -0.000000493 34 1 0.000000610 -0.000001172 0.000000195 35 1 -0.000002600 -0.000002273 0.000000171 36 1 -0.000000703 0.000001154 -0.000000201 37 1 0.000002594 -0.000001327 0.000000320 38 1 0.000002252 -0.000001409 0.000000346 39 1 0.000001759 -0.000001818 0.000000372 40 1 -0.000001452 -0.000000623 0.000000018 41 1 -0.000000943 -0.000000242 -0.000000012 42 1 -0.000000742 0.000002424 -0.000000403 43 1 0.000000705 0.000002654 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002854 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000028 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 72 DE= -2.64D-11 DEPred=-2.35D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00135 0.00239 0.00309 0.01041 0.01119 Eigenvalues --- 0.01326 0.01627 0.01653 0.01706 0.01809 Eigenvalues --- 0.01866 0.01913 0.02000 0.02054 0.02092 Eigenvalues --- 0.02133 0.02146 0.02161 0.02189 0.02204 Eigenvalues --- 0.02216 0.02244 0.02295 0.02382 0.02473 Eigenvalues --- 0.02517 0.02543 0.02621 0.02651 0.03151 Eigenvalues --- 0.03417 0.03450 0.04815 0.05374 0.05816 Eigenvalues --- 0.05956 0.06499 0.06558 0.07333 0.07524 Eigenvalues --- 0.08246 0.08988 0.09211 0.10696 0.12474 Eigenvalues --- 0.13250 0.14187 0.15532 0.15815 0.15975 Eigenvalues --- 0.16001 0.16009 0.16019 0.16097 0.16127 Eigenvalues --- 0.16158 0.17253 0.18178 0.20497 0.21584 Eigenvalues --- 0.22005 0.22255 0.22616 0.22980 0.23770 Eigenvalues --- 0.23867 0.24247 0.24490 0.24641 0.24959 Eigenvalues --- 0.25256 0.25459 0.25989 0.27557 0.28079 Eigenvalues --- 0.29228 0.29851 0.30684 0.31311 0.32902 Eigenvalues --- 0.33360 0.33488 0.34299 0.34798 0.34985 Eigenvalues --- 0.35105 0.35216 0.35278 0.35391 0.35434 Eigenvalues --- 0.35461 0.35582 0.35643 0.35900 0.35946 Eigenvalues --- 0.36157 0.37245 0.37831 0.40504 0.42210 Eigenvalues --- 0.42510 0.43918 0.45794 0.45962 0.46254 Eigenvalues --- 0.46886 0.48201 0.48587 0.48973 0.49406 Eigenvalues --- 0.50931 0.51389 0.52083 0.53207 0.54015 Eigenvalues --- 0.55367 0.56032 0.56958 0.59765 0.61598 Eigenvalues --- 0.64499 0.67809 1.29693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.00807783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34659670D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 -0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 -0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 -0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 -0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10516 0.00000 0.00000 -0.00000 -0.00000 2.10516 A26 2.03739 -0.00000 0.00000 -0.00000 -0.00000 2.03739 A27 2.14523 0.00000 0.00000 -0.00000 -0.00000 2.14523 A28 1.94333 -0.00000 0.00000 -0.00000 -0.00000 1.94333 A29 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10537 0.00000 0.00000 0.00000 0.00000 2.10538 A31 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A32 2.08413 0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00400 -0.00000 0.00000 -0.00000 -0.00000 2.00400 A38 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 0.00000 0.00000 0.00000 0.00000 2.18573 A40 2.17565 0.00000 0.00000 0.00000 0.00000 2.17565 A41 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06415 A42 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A43 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A44 2.18236 -0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 0.00000 0.00000 0.00000 0.00000 2.13696 A47 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 0.00000 0.00000 0.00000 0.00000 1.99360 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93317 A53 2.10219 -0.00000 0.00000 -0.00000 -0.00000 2.10219 A54 2.24781 -0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 -0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A57 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 -0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 -0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10538 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D4 3.12431 -0.00000 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1.19222 D23 2.26932 -0.00000 0.00000 -0.00000 -0.00000 2.26931 D24 0.12002 -0.00000 0.00000 -0.00000 -0.00000 0.12002 D25 -1.95875 -0.00000 0.00000 -0.00000 -0.00000 -1.95876 D26 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D27 -3.13675 -0.00000 0.00000 -0.00000 -0.00000 -3.13675 D28 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D29 -3.13754 0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.18935 -0.00000 0.00000 -0.00000 -0.00000 1.18935 D31 -1.32371 -0.00000 0.00000 -0.00000 -0.00000 -1.32372 D32 -2.62642 0.00000 0.00000 -0.00000 -0.00000 -2.62643 D33 -2.98732 0.00000 0.00000 -0.00000 -0.00000 -2.98732 D34 0.78280 -0.00000 0.00000 -0.00000 -0.00000 0.78280 D35 -0.51991 0.00000 0.00000 -0.00000 -0.00000 -0.51991 D36 -0.88286 0.00000 0.00000 -0.00000 -0.00000 -0.88286 D37 2.88726 -0.00000 0.00000 -0.00000 -0.00000 2.88726 D38 1.58455 0.00000 0.00000 -0.00000 -0.00000 1.58455 D39 -0.04596 -0.00000 0.00000 0.00000 0.00000 -0.04596 D40 -2.56341 -0.00000 0.00000 0.00000 0.00000 -2.56341 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38610 -0.00000 0.00000 0.00000 0.00000 -2.38610 D46 0.20133 -0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 0.00000 0.00000 0.00000 0.00000 -2.89082 D48 0.26532 -0.00000 0.00000 -0.00000 -0.00000 0.26532 D49 -0.30398 0.00000 0.00000 -0.00000 -0.00000 -0.30398 D50 2.85216 0.00000 0.00000 -0.00000 -0.00000 2.85216 D51 2.26905 0.00000 0.00000 0.00000 0.00000 2.26905 D52 -0.85800 0.00000 0.00000 -0.00000 -0.00000 -0.85800 D53 0.10421 -0.00000 0.00000 0.00000 0.00000 0.10421 D54 3.08565 -0.00000 0.00000 -0.00000 -0.00000 3.08565 D55 -2.44256 -0.00000 0.00000 0.00000 0.00000 -2.44255 D56 0.53889 -0.00000 0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 0.00000 0.00000 0.00000 0.00000 1.27786 D58 -2.02389 -0.00000 0.00000 0.00000 0.00000 -2.02389 D59 -0.19088 0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51687 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40517 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 -0.00000 0.00000 -0.00000 -0.00000 2.71971 D74 -0.25449 -0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 -0.00000 0.00000 0.00000 0.00000 -0.14572 D76 2.98317 -0.00000 0.00000 0.00000 0.00000 2.98317 D77 1.17052 0.00000 0.00000 0.00000 0.00000 1.17053 D78 -1.98377 0.00000 0.00000 0.00000 0.00000 -1.98377 D79 -2.75770 -0.00000 0.00000 0.00000 0.00000 -2.75770 D80 0.37118 0.00000 0.00000 0.00000 0.00000 0.37119 D81 0.01200 0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 0.00000 0.00000 -0.00000 -0.00000 -3.12438 D84 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D85 -3.00622 -0.00000 0.00000 -0.00003 -0.00003 -3.00626 D86 0.13605 -0.00000 0.00000 -0.00003 -0.00003 0.13602 D87 0.14408 -0.00000 0.00000 -0.00003 -0.00003 0.14405 D88 -2.99683 -0.00000 0.00000 -0.00003 -0.00003 -2.99686 D89 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 -0.00000 -0.00000 0.01860 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00000 -0.00000 -3.12367 D93 3.13487 -0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00000 0.00000 3.12748 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.379136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578318 5.333678 7.261297 2 9 0 -1.127517 7.968450 3.817402 3 9 0 3.875575 9.622282 3.827616 4 8 0 3.099151 5.642122 4.899179 5 1 0 3.278956 5.389134 3.971798 6 7 0 5.299219 7.394283 0.962005 7 7 0 4.424374 5.993429 2.492944 8 7 0 4.969131 7.070866 3.098485 9 7 0 2.035432 7.549767 8.474667 10 7 0 -0.329096 9.373853 15.482050 11 6 0 4.644352 6.235764 1.212882 12 6 0 5.481514 7.894428 2.169882 13 6 0 4.924531 7.192403 4.546629 14 6 0 3.516939 6.947939 5.055011 15 6 0 2.405363 8.022705 4.909234 16 6 0 1.045691 7.535071 4.562275 17 6 0 0.101543 8.395021 4.137207 18 6 0 0.338427 9.827052 4.264428 19 6 0 1.627519 10.192310 4.201379 20 6 0 2.655283 9.363441 4.345393 21 6 0 3.040036 7.600903 6.286246 22 6 0 2.257430 6.937835 7.349619 23 6 0 0.953175 5.546243 8.843935 24 6 0 1.296774 6.773816 9.340234 25 6 0 0.946969 7.315624 10.666764 26 6 0 0.339291 6.516338 11.643383 27 6 0 0.007416 7.041413 12.882016 28 6 0 0.286489 8.384016 13.162366 29 6 0 0.898668 9.190803 12.197731 30 6 0 1.225247 8.656068 10.960512 31 6 0 -0.054505 8.932872 14.447545 32 1 0 4.320348 5.552480 0.441560 33 1 0 5.958828 8.830794 2.419602 34 1 0 0.815535 6.482154 4.667148 35 1 0 -0.478149 10.461986 4.602253 36 1 0 3.661857 8.394638 6.688463 37 1 0 0.371215 4.766002 9.311844 38 1 0 0.130311 5.471094 11.442019 39 1 0 -0.461896 6.420085 13.636400 40 1 0 1.113110 10.229600 12.422690 41 1 0 1.699535 9.270393 10.204431 42 1 0 5.293343 8.179793 4.814267 43 1 0 5.569270 6.427050 4.988209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111163 0.000000 3 F 5.954803 5.269364 0.000000 4 O 2.826247 4.944368 4.194372 0.000000 5 H 3.703519 5.108201 4.277415 0.977941 0.000000 6 N 7.600808 7.055912 3.899034 4.838565 4.142576 7 N 5.592182 6.039734 3.905266 2.769405 1.965748 8 N 5.643088 6.204161 2.870056 2.963214 2.539210 9 N 2.567542 5.645322 5.410778 4.189835 5.146893 10 N 9.356389 11.776105 12.392207 11.733535 12.703618 11 C 6.840881 6.565074 4.346994 4.040897 3.192602 12 C 6.907597 6.811688 2.883159 4.265865 3.791393 13 C 4.692699 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928762 16 C 3.523428 2.337839 3.592271 2.813087 3.152964 17 C 4.616559 1.339712 3.980619 4.140616 4.377061 18 C 5.541567 2.408988 3.569895 5.053528 5.331740 19 C 5.742110 3.561350 2.349125 4.832892 5.084334 20 C 5.089337 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857858 3.290738 2.400890 3.210245 22 C 1.744223 4.999659 4.714780 2.896898 3.853785 23 C 1.714856 5.955032 7.093517 4.491715 5.401080 24 C 2.544650 6.148660 6.719593 4.924658 5.887826 25 C 3.990478 7.186337 7.789181 6.379461 7.346570 26 C 4.704950 8.093587 9.123509 7.339303 8.292493 27 C 6.080836 9.182303 10.178688 8.674244 9.634572 28 C 6.767275 9.460469 10.077321 9.149279 10.118830 29 C 6.301406 8.708013 8.894210 8.408574 9.369335 30 C 4.984689 7.551975 7.670463 7.023897 7.983276 31 C 8.201370 10.727600 11.344766 10.580447 11.550381 32 H 7.353599 6.849267 5.312861 4.622741 3.684259 33 H 7.406801 7.274185 2.636076 4.949110 4.629908 34 H 2.937762 2.589710 4.464198 2.444258 2.783280 35 H 6.131812 2.693583 4.501120 6.009687 6.344064 36 H 3.746832 5.600244 3.120454 3.330844 4.069389 37 H 2.446241 6.533817 8.120391 5.261257 6.112229 38 H 4.426516 8.121189 9.446613 7.186933 8.107089 39 H 6.781202 9.962591 11.192853 9.467065 10.414479 40 H 7.129268 9.175195 9.048500 9.032859 9.976902 41 H 4.916753 7.105028 6.747055 6.577916 7.510290 42 H 5.281074 6.501220 2.250405 3.355811 3.543343 43 H 4.721239 6.970916 3.798038 2.593363 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143229 0.000000 10 N 15.698035 14.238666 13.664832 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433468 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430086 1.453920 4.889179 12.326505 14 C 4.486473 2.880749 2.439665 3.775063 11.375420 15 C 4.934565 3.746041 3.279895 3.615637 11.003968 16 C 5.574429 4.251386 4.213258 4.035667 11.158523 17 C 6.172456 5.211344 5.150314 4.823684 11.395131 18 C 6.436911 5.876205 5.513565 5.078578 11.246600 19 C 5.639493 5.326514 4.703845 5.040874 11.478316 20 C 4.723906 4.232993 3.487774 4.552420 11.529603 21 C 5.787412 4.346205 3.763531 2.408533 9.952749 22 C 7.089600 5.401374 5.044121 1.299799 8.874725 23 C 9.188481 7.251503 7.173742 2.306892 7.769130 24 C 9.305873 7.568109 7.248026 1.377289 6.864805 25 C 10.636287 8.980639 8.574178 2.458631 5.389956 26 C 11.809467 10.034534 9.734383 3.739738 4.831925 27 C 13.046622 11.337574 10.969820 4.878114 3.509088 28 C 13.227087 11.690747 11.177352 5.072406 2.596084 29 C 12.199748 10.809102 10.191127 4.224505 3.511077 30 C 10.870118 9.435240 8.851044 2.838966 4.834822 31 C 14.590730 13.100121 12.550105 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199894 33 H 2.150171 3.226541 2.130195 7.327883 14.507255 34 H 5.887571 4.241431 4.478799 4.138254 11.253186 35 H 7.486000 6.960741 6.590438 5.458452 10.935091 36 H 6.039369 4.893834 4.043424 2.559216 9.706376 37 H 10.045541 8.026959 8.065919 3.349602 7.732669 38 H 11.842591 9.939706 9.776912 4.093354 5.635994 39 H 13.956353 12.175150 11.872962 5.844341 3.485513 40 H 12.526365 11.292009 10.572951 4.859946 3.488831 41 H 10.094550 8.810804 8.125432 2.462817 5.655025 42 H 3.931537 3.305122 2.068512 4.940591 12.117722 43 H 4.149552 2.779418 2.084640 5.089587 12.393348 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676457 4.121069 2.677142 1.553054 0.000000 16 C 5.084977 5.052644 3.893977 2.587388 1.485555 17 C 5.818177 5.750221 4.987497 3.821170 2.458094 18 C 6.383594 5.879924 5.296542 4.360878 2.818451 19 C 5.804021 4.925498 4.470898 3.850266 2.411076 20 C 4.852977 3.857257 3.146965 2.660951 1.475788 21 C 5.493310 4.794937 2.597009 1.473003 1.573814 22 C 6.621921 6.175716 3.877496 2.617573 2.674753 23 C 8.504893 8.400168 6.078516 4.784724 4.870687 24 C 8.806227 8.377456 6.026150 4.829346 4.735236 25 C 10.208459 9.648529 7.300152 6.183179 5.981307 26 C 11.287499 10.866868 8.476167 7.327372 7.203233 27 C 12.582485 12.059983 9.678816 8.578315 8.383217 28 C 12.899463 12.168102 9.857094 8.844622 8.528445 29 C 11.976198 11.101389 8.873586 7.931219 7.533709 30 C 10.609639 9.796483 7.547509 6.560830 6.197724 31 C 14.300698 13.508031 11.218206 10.242796 9.892357 32 H 1.080182 3.133708 4.461612 4.886380 5.452457 33 H 3.149318 1.080264 2.877211 4.056273 4.413433 34 H 5.162606 5.477428 4.171669 2.768570 2.226983 35 H 7.455791 6.930106 6.315237 5.339874 3.789324 36 H 5.967246 4.896829 2.761732 2.186802 2.209698 37 H 9.274324 9.322544 7.023345 5.725124 5.841819 38 H 11.206986 10.976359 8.572855 7.378630 7.373185 39 H 13.433226 12.999187 10.594055 9.473647 9.324859 40 H 12.412905 11.386662 9.261956 8.416079 7.936771 41 H 9.936241 8.986135 6.835888 5.934078 5.485803 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891678 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042546 3.613484 2.649809 22 C 3.097464 4.134105 4.642041 4.571631 3.881652 23 C 4.721929 5.567234 6.298819 6.602576 6.140445 24 C 4.844734 5.579281 6.000374 6.180884 5.787931 25 C 6.109229 6.671952 6.904165 7.109126 6.860876 26 C 7.188804 7.741360 8.087633 8.399746 8.168873 27 C 8.398797 8.849451 9.062680 9.375838 9.234552 28 C 8.675175 9.027060 9.014341 9.239458 9.182019 29 C 7.814298 8.138840 7.978469 8.091717 8.048274 30 C 6.498177 6.920140 6.855303 6.943179 6.804791 31 C 10.044045 10.325536 10.229849 10.459412 10.468134 32 H 5.624442 6.287779 6.981546 6.551000 5.704014 33 H 5.514422 6.119464 5.998735 4.877365 3.860802 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355794 3.681813 2.727957 37 H 5.539049 6.326086 7.147846 7.559098 7.142762 38 H 7.240773 7.868319 8.398541 8.772593 8.478676 39 H 9.265838 9.718668 10.004089 10.373763 10.232447 40 H 8.309703 8.546238 8.204841 8.237473 8.268692 41 H 5.939089 6.334908 6.119323 6.073858 5.937208 42 H 4.303686 5.240183 5.250427 4.226598 2.929203 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096657 4.721582 3.025698 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210208 4.268737 2.793873 29 C 6.485283 5.516003 4.953154 3.763722 2.421258 30 C 5.124021 4.129924 3.771595 2.484610 1.400184 31 C 8.829333 7.726951 6.624584 5.707197 4.232345 32 H 6.324207 7.341398 9.051951 9.477345 10.910690 33 H 4.998291 6.448930 8.781623 8.594245 9.768836 34 H 2.970098 3.079343 4.282572 4.706845 6.058658 35 H 4.837278 5.239375 6.648691 6.261104 6.979172 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291628 4.839804 2.726315 2.734085 2.161074 39 H 8.226945 6.869237 5.072844 4.655651 3.406704 40 H 6.948313 6.154774 5.896347 4.634406 3.406191 41 H 4.465010 3.728542 4.034513 2.672443 2.145048 42 H 2.753040 4.145749 6.481580 6.199493 7.340945 43 H 3.075688 4.099444 6.078716 6.108567 7.375718 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250783 13.642160 12.773130 11.395624 33 H 11.045997 12.168947 12.156563 11.015744 9.766496 34 H 6.992556 8.273444 8.721565 8.003335 6.670846 35 H 8.112574 8.971653 8.841842 7.823223 6.825712 36 H 6.254494 7.317530 7.301003 6.214590 4.925019 37 H 2.915608 4.249231 5.284291 5.308994 4.310462 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599218 9.712132 9.736584 8.651639 7.385971 43 H 8.464751 9.675942 9.927454 9.023861 7.714108 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120234 5.568088 6.084491 0.000000 35 H 9.972333 8.027465 6.989952 4.185319 0.000000 36 H 8.620000 6.894583 4.867184 3.980560 5.076007 37 H 6.627176 9.741465 9.759454 4.971498 7.439482 38 H 4.588163 11.771709 11.254475 6.884087 8.488912 39 H 2.671707 14.061523 13.147386 9.059976 9.897123 40 H 2.672988 13.255539 11.202652 8.618604 7.984069 41 H 4.603759 10.770571 8.884728 6.262366 6.127528 42 H 11.043851 5.193271 2.569259 4.791074 6.209950 43 H 11.286498 4.795487 3.539418 4.764884 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604182 2.256731 0.000000 39 H 8.317333 4.704450 2.463047 0.000000 40 H 6.537933 6.330772 4.956913 4.297225 0.000000 41 H 4.120642 4.780239 4.292873 4.957262 2.486895 42 H 2.494096 7.490628 8.827290 10.679391 8.919875 43 H 3.224979 6.962232 8.493986 10.543540 9.465108 41 42 43 41 H 0.000000 42 H 6.569531 0.000000 43 H 7.090023 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253059 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344380582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000023 -0.000017 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 466. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2626 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 466. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2318 1625. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001841 -0.000000451 0.000000151 2 9 -0.000000668 -0.000002777 0.000000394 3 9 -0.000001984 0.000001243 -0.000000288 4 8 0.000001293 0.000000648 0.000000037 5 1 0.000001439 0.000000792 -0.000000084 6 7 -0.000000524 0.000002264 -0.000000282 7 7 0.000000680 0.000001603 -0.000000181 8 7 0.000000022 0.000002121 -0.000000357 9 7 0.000000205 -0.000000087 0.000000113 10 7 -0.000000403 -0.000001633 0.000000233 11 6 0.000000414 0.000001820 -0.000000270 12 6 -0.000000866 0.000002461 -0.000000492 13 6 0.000000035 0.000002103 -0.000000345 14 6 0.000000304 0.000001005 -0.000000221 15 6 -0.000000566 0.000000114 -0.000000021 16 6 -0.000000291 -0.000001008 0.000000122 17 6 -0.000000970 -0.000001798 0.000000199 18 6 -0.000002058 -0.000001553 0.000000130 19 6 -0.000002347 -0.000000729 0.000000005 20 6 -0.000001898 0.000000436 -0.000000227 21 6 -0.000000123 0.000000693 -0.000000067 22 6 0.000000576 0.000000052 -0.000000010 23 6 0.000001903 -0.000000795 0.000000284 24 6 0.000000919 -0.000000605 0.000000169 25 6 0.000000683 -0.000000823 0.000000151 26 6 0.000001530 -0.000001216 0.000000180 27 6 0.000001178 -0.000001698 0.000000242 28 6 0.000000142 -0.000001323 0.000000082 29 6 -0.000000582 -0.000000669 -0.000000127 30 6 -0.000000419 -0.000000681 0.000000012 31 6 -0.000000238 -0.000001334 0.000000509 32 1 0.000000842 0.000001457 -0.000000177 33 1 -0.000001552 0.000002829 -0.000000522 34 1 0.000000625 -0.000001192 0.000000211 35 1 -0.000002622 -0.000002215 0.000000212 36 1 -0.000000647 0.000001224 -0.000000201 37 1 0.000002568 -0.000001337 0.000000333 38 1 0.000002309 -0.000001454 0.000000377 39 1 0.000001791 -0.000001842 0.000000438 40 1 -0.000001507 -0.000000543 0.000000035 41 1 -0.000001012 -0.000000211 -0.000000005 42 1 -0.000000725 0.000002454 -0.000000403 43 1 0.000000702 0.000002653 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002829 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000069 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 73 DE= 2.05D-11 DEPred=-4.38D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00277 0.00384 0.01043 0.01139 Eigenvalues --- 0.01320 0.01634 0.01665 0.01706 0.01810 Eigenvalues --- 0.01869 0.01917 0.02000 0.02056 0.02092 Eigenvalues --- 0.02133 0.02146 0.02161 0.02189 0.02204 Eigenvalues --- 0.02216 0.02246 0.02300 0.02381 0.02477 Eigenvalues --- 0.02517 0.02551 0.02621 0.02652 0.03169 Eigenvalues --- 0.03451 0.03506 0.04813 0.05407 0.05817 Eigenvalues --- 0.06023 0.06521 0.06578 0.07361 0.07630 Eigenvalues --- 0.08249 0.08986 0.09221 0.10615 0.12407 Eigenvalues --- 0.13350 0.14291 0.15535 0.15819 0.15978 Eigenvalues --- 0.16001 0.16009 0.16020 0.16094 0.16130 Eigenvalues --- 0.16162 0.17283 0.18293 0.20494 0.21648 Eigenvalues --- 0.22013 0.22270 0.22667 0.22983 0.23779 Eigenvalues --- 0.23874 0.24262 0.24482 0.24678 0.24968 Eigenvalues --- 0.25292 0.25484 0.25990 0.27681 0.28196 Eigenvalues --- 0.29269 0.29881 0.30900 0.31335 0.32980 Eigenvalues --- 0.33362 0.33509 0.34306 0.34796 0.34979 Eigenvalues --- 0.35106 0.35217 0.35283 0.35393 0.35436 Eigenvalues --- 0.35468 0.35584 0.35651 0.35902 0.35951 Eigenvalues --- 0.36171 0.37280 0.37864 0.40505 0.42197 Eigenvalues --- 0.42513 0.43976 0.45809 0.46127 0.46364 Eigenvalues --- 0.46991 0.48208 0.48679 0.49110 0.49505 Eigenvalues --- 0.51121 0.51501 0.52211 0.53255 0.54098 Eigenvalues --- 0.55361 0.56095 0.56992 0.59752 0.61710 Eigenvalues --- 0.64502 0.67821 1.29706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.20596452D-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: 0.15379 0.84621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 -0.00000 0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 -0.00000 0.00000 -0.00000 2.06702 R21 2.93485 0.00000 -0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 -0.00000 0.00000 -0.00000 2.78357 R23 2.80729 0.00000 -0.00000 0.00000 -0.00000 2.80729 R24 2.78884 0.00000 -0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 0.00000 2.97408 R26 2.54350 0.00000 -0.00000 0.00000 0.00000 2.54350 R27 2.04633 0.00000 -0.00000 0.00000 -0.00000 2.04633 R28 2.75344 0.00000 -0.00000 0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 -0.00000 -0.00000 0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.309975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578308 5.333680 7.261294 2 9 0 -1.127514 7.968464 3.817396 3 9 0 3.875584 9.622280 3.827622 4 8 0 3.099145 5.642121 4.899178 5 1 0 3.278949 5.389134 3.971796 6 7 0 5.299221 7.394281 0.962007 7 7 0 4.424369 5.993428 2.492943 8 7 0 4.969130 7.070861 3.098486 9 7 0 2.035431 7.549767 8.474667 10 7 0 -0.329096 9.373851 15.482051 11 6 0 4.644349 6.235763 1.212881 12 6 0 5.481518 7.894422 2.169884 13 6 0 4.924530 7.192396 4.546631 14 6 0 3.516937 6.947936 5.055012 15 6 0 2.405365 8.022706 4.909234 16 6 0 1.045692 7.535077 4.562273 17 6 0 0.101548 8.395030 4.137204 18 6 0 0.338436 9.827060 4.264426 19 6 0 1.627529 10.192315 4.201379 20 6 0 2.655290 9.363442 4.345395 21 6 0 3.040035 7.600901 6.286246 22 6 0 2.257427 6.937835 7.349618 23 6 0 0.953166 5.546246 8.843933 24 6 0 1.296771 6.773816 9.340234 25 6 0 0.946968 7.315624 10.666764 26 6 0 0.339318 6.516329 11.643394 27 6 0 0.007443 7.041403 12.882026 28 6 0 0.286489 8.384015 13.162367 29 6 0 0.898641 9.190810 12.197722 30 6 0 1.225219 8.656075 10.960502 31 6 0 -0.054505 8.932869 14.447546 32 1 0 4.320342 5.552483 0.441558 33 1 0 5.958835 8.830786 2.419607 34 1 0 0.815532 6.482161 4.667145 35 1 0 -0.478139 10.461997 4.602250 36 1 0 3.661858 8.394634 6.688464 37 1 0 0.371202 4.766008 9.311841 38 1 0 0.130362 5.471079 11.442038 39 1 0 -0.461846 6.420069 13.636420 40 1 0 1.113062 10.229613 12.422673 41 1 0 1.699487 9.270407 10.204413 42 1 0 5.293347 8.179784 4.814270 43 1 0 5.569266 6.427039 4.988209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111164 0.000000 3 F 5.954803 5.269364 0.000000 4 O 2.826247 4.944367 4.194372 0.000000 5 H 3.703519 5.108199 4.277416 0.977941 0.000000 6 N 7.600808 7.055909 3.899035 4.838566 4.142577 7 N 5.592182 6.039730 3.905266 2.769405 1.965748 8 N 5.643088 6.204159 2.870056 2.963214 2.539210 9 N 2.567542 5.645325 5.410776 4.189835 5.146893 10 N 9.356389 11.776110 12.392206 11.733535 12.703618 11 C 6.840882 6.565070 4.346995 4.040898 3.192603 12 C 6.907597 6.811686 2.883159 4.265865 3.791393 13 C 4.692699 6.145022 2.742553 2.420677 2.508012 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928761 16 C 3.523428 2.337839 3.592272 2.813086 3.152962 17 C 4.616560 1.339712 3.980620 4.140616 4.377059 18 C 5.541567 2.408988 3.569895 5.053528 5.331739 19 C 5.742111 3.561350 2.349125 4.832892 5.084333 20 C 5.089336 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857858 3.290737 2.400890 3.210244 22 C 1.744223 4.999661 4.714779 2.896898 3.853785 23 C 1.714856 5.955036 7.093516 4.491715 5.401080 24 C 2.544650 6.148665 6.719592 4.924658 5.887826 25 C 3.990478 7.186342 7.789180 6.379461 7.346570 26 C 4.704950 8.093611 9.123509 7.339300 8.292491 27 C 6.080836 9.182325 10.178688 8.674242 9.634570 28 C 6.767274 9.460474 10.077320 9.149279 10.118830 29 C 6.301406 8.708002 8.894208 8.408576 9.369336 30 C 4.984688 7.551961 7.670460 7.023899 7.983277 31 C 8.201369 10.727605 11.344765 10.580447 11.550381 32 H 7.353600 6.849262 5.312861 4.622742 3.684260 33 H 7.406801 7.274184 2.636077 4.949110 4.629908 34 H 2.937762 2.589710 4.464198 2.444257 2.783278 35 H 6.131813 2.693583 4.501120 6.009686 6.344062 36 H 3.746832 5.600244 3.120451 3.330844 4.069389 37 H 2.446242 6.533819 8.120390 5.261258 6.112229 38 H 4.426516 8.121228 9.446613 7.186928 8.107084 39 H 6.781202 9.962623 11.192854 9.467061 10.414476 40 H 7.129267 9.175172 9.048497 9.032862 9.976905 41 H 4.916752 7.104997 6.747050 6.577919 7.510293 42 H 5.281074 6.501220 2.250405 3.355811 3.543344 43 H 4.721239 6.970915 3.798037 2.593362 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143229 0.000000 10 N 15.698036 14.238666 13.664832 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433469 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430086 1.453920 4.889179 12.326506 14 C 4.486474 2.880749 2.439665 3.775063 11.375420 15 C 4.934564 3.746039 3.279895 3.615637 11.003969 16 C 5.574428 4.251384 4.213256 4.035669 11.158525 17 C 6.172454 5.211340 5.150312 4.823687 11.395135 18 C 6.436908 5.876201 5.513563 5.078581 11.246604 19 C 5.639491 5.326511 4.703844 5.040876 11.478320 20 C 4.723905 4.232991 3.487773 4.552421 11.529605 21 C 5.787412 4.346205 3.763530 2.408533 9.952750 22 C 7.089600 5.401374 5.044121 1.299799 8.874725 23 C 9.188481 7.251503 7.173742 2.306892 7.769129 24 C 9.305873 7.568108 7.248025 1.377289 6.864805 25 C 10.636287 8.980639 8.574178 2.458631 5.389956 26 C 11.809465 10.034532 9.734378 3.739736 4.831925 27 C 13.046620 11.337572 10.969816 4.878113 3.509088 28 C 13.227087 11.690747 11.177352 5.072406 2.596084 29 C 12.199750 10.809105 10.191131 4.224506 3.511077 30 C 10.870120 9.435243 8.851048 2.838968 4.834822 31 C 14.590730 13.100121 12.550105 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199894 33 H 2.150171 3.226541 2.130195 7.327883 14.507255 34 H 5.887570 4.241429 4.478798 4.138255 11.253188 35 H 7.485997 6.960738 6.590436 5.458455 10.935097 36 H 6.039369 4.893834 4.043424 2.559216 9.706377 37 H 10.045542 8.026960 8.065920 3.349602 7.732667 38 H 11.842586 9.939700 9.776903 4.093351 5.635995 39 H 13.956351 12.175147 11.872956 5.844339 3.485513 40 H 12.526369 11.292013 10.572958 4.859948 3.488831 41 H 10.094554 8.810809 8.125440 2.462821 5.655025 42 H 3.931536 3.305122 2.068511 4.940591 12.117723 43 H 4.149552 2.779418 2.084640 5.089587 12.393349 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676456 4.121069 2.677142 1.553054 0.000000 16 C 5.084975 5.052643 3.893977 2.587388 1.485555 17 C 5.818173 5.750220 4.987496 3.821170 2.458094 18 C 6.383590 5.879922 5.296542 4.360877 2.818451 19 C 5.804018 4.925496 4.470898 3.850266 2.411076 20 C 4.852975 3.857256 3.146965 2.660951 1.475788 21 C 5.493310 4.794937 2.597010 1.473003 1.573814 22 C 6.621921 6.175715 3.877497 2.617573 2.674753 23 C 8.504894 8.400168 6.078516 4.784724 4.870688 24 C 8.806227 8.377456 6.026149 4.829346 4.735237 25 C 10.208459 9.648529 7.300152 6.183179 5.981308 26 C 11.287498 10.866865 8.476160 7.327369 7.203238 27 C 12.582484 12.059980 9.678810 8.578312 8.383221 28 C 12.899463 12.168102 9.857094 8.844622 8.528446 29 C 11.976199 11.101392 8.873592 7.931221 7.533707 30 C 10.609640 9.796486 7.547516 6.560833 6.197721 31 C 14.300698 13.508031 11.218207 10.242796 9.892358 32 H 1.080182 3.133708 4.461612 4.886380 5.452456 33 H 3.149318 1.080264 2.877211 4.056273 4.413433 34 H 5.162605 5.477428 4.171669 2.768570 2.226983 35 H 7.455787 6.930105 6.315237 5.339874 3.789323 36 H 5.967245 4.896829 2.761732 2.186802 2.209698 37 H 9.274325 9.322545 7.023346 5.725125 5.841819 38 H 11.206983 10.976351 8.572842 7.378625 7.373192 39 H 13.433224 12.999182 10.594046 9.473644 9.324865 40 H 12.412907 11.386668 9.261967 8.416084 7.936766 41 H 9.936243 8.986142 6.835901 5.934083 5.485795 42 H 4.143720 2.666386 1.087470 2.175094 2.893810 43 H 3.891678 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364172 1.328181 0.000000 21 C 2.637010 3.726088 4.042546 3.613485 2.649809 22 C 3.097465 4.134106 4.642042 4.571632 3.881652 23 C 4.721930 5.567237 6.298821 6.602578 6.140445 24 C 4.844736 5.579284 6.000377 6.180887 5.787932 25 C 6.109232 6.671957 6.904169 7.109129 6.860877 26 C 7.188817 7.741378 8.087651 8.399758 8.168879 27 C 8.398808 8.849468 9.062697 9.375850 9.234557 28 C 8.675177 9.027064 9.014346 9.239461 9.182021 29 C 7.814291 8.138831 7.978460 8.091710 8.048271 30 C 6.498169 6.920128 6.855291 6.943171 6.804786 31 C 10.044047 10.325540 10.229854 10.459416 10.468135 32 H 5.624439 6.287774 6.981541 6.550996 5.704012 33 H 5.514422 6.119464 5.998734 4.877365 3.860802 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479059 4.380039 4.355794 3.681813 2.727956 37 H 5.539050 6.326087 7.147847 7.559099 7.142762 38 H 7.240793 7.868349 8.398570 8.772611 8.478685 39 H 9.265854 9.718693 10.004114 10.373780 10.232455 40 H 8.309690 8.546219 8.204821 8.237460 8.268685 41 H 5.939071 6.334882 6.119295 6.073838 5.937198 42 H 4.303687 5.240184 5.250428 4.226599 2.929204 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096655 4.721580 3.025698 2.507501 1.400684 27 C 7.281069 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485285 5.516004 4.953152 3.763722 2.421258 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324207 7.341398 9.051952 9.477345 10.910691 33 H 4.998291 6.448930 8.781623 8.594245 9.768835 34 H 2.970098 3.079344 4.282574 4.706847 6.058660 35 H 4.837278 5.239376 6.648693 6.261108 6.979177 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930873 3.482096 1.079996 2.211058 2.944124 38 H 6.291623 4.839801 2.726317 2.734084 2.161073 39 H 8.226943 6.869236 5.072845 4.655651 3.406704 40 H 6.948316 6.154776 5.896344 4.634406 3.406191 41 H 4.465015 3.728545 4.034511 2.672443 2.145048 42 H 2.753041 4.145749 6.481580 6.199493 7.340945 43 H 3.075689 4.099445 6.078716 6.108567 7.375718 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250783 13.642160 12.773130 11.395625 33 H 11.045992 12.168943 12.156563 11.015749 9.766501 34 H 6.992567 8.273454 8.721567 8.003329 6.670838 35 H 8.112597 8.971674 8.841847 7.823210 6.825697 36 H 6.254489 7.317527 7.301004 6.214595 4.925025 37 H 2.915610 4.249232 5.284288 5.308990 4.310459 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599210 9.712125 9.736584 8.651646 7.385979 43 H 8.464740 9.675933 9.927454 9.023871 7.714119 31 32 33 34 35 31 C 0.000000 32 H 15.057690 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120236 5.568087 6.084491 0.000000 35 H 9.972339 8.027460 6.989951 4.185319 0.000000 36 H 8.620000 6.894582 4.867183 3.980560 5.076008 37 H 6.627174 9.741467 9.759455 4.971500 7.439483 38 H 4.588164 11.771709 11.254465 6.884106 8.488947 39 H 2.671707 14.061523 13.147380 9.059991 9.897154 40 H 2.672988 13.255540 11.202660 8.618593 7.984043 41 H 4.603759 10.770571 8.884736 6.262351 6.127493 42 H 11.043852 5.193271 2.569259 4.791075 6.209952 43 H 11.286498 4.795487 3.539418 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604173 2.256739 0.000000 39 H 8.317327 4.704453 2.463048 0.000000 40 H 6.537941 6.330768 4.956913 4.297225 0.000000 41 H 4.120653 4.780234 4.292873 4.957263 2.486895 42 H 2.494097 7.490629 8.827276 10.679380 8.919887 43 H 3.224981 6.962233 8.493965 10.543525 9.465125 41 42 43 41 H 0.000000 42 H 6.569546 0.000000 43 H 7.090044 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344216560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000021 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1225 352. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2746 1777. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001856 -0.000000458 0.000000197 2 9 -0.000000662 -0.000002769 0.000000398 3 9 -0.000002012 0.000001262 -0.000000298 4 8 0.000001319 0.000000709 -0.000000059 5 1 0.000001430 0.000000796 0.000000002 6 7 -0.000000557 0.000002267 -0.000000405 7 7 0.000000740 0.000001634 -0.000000254 8 7 0.000000033 0.000002072 -0.000000299 9 7 0.000000245 -0.000000050 -0.000000053 10 7 -0.000000390 -0.000001650 0.000000198 11 6 0.000000380 0.000001747 -0.000000188 12 6 -0.000000868 0.000002484 -0.000000427 13 6 -0.000000004 0.000002124 -0.000000338 14 6 0.000000252 0.000000950 -0.000000146 15 6 -0.000000523 0.000000106 -0.000000001 16 6 -0.000000272 -0.000001000 0.000000127 17 6 -0.000000992 -0.000001842 0.000000200 18 6 -0.000002137 -0.000001518 0.000000141 19 6 -0.000002443 -0.000000559 -0.000000017 20 6 -0.000001745 0.000000267 -0.000000184 21 6 -0.000000096 0.000000673 -0.000000115 22 6 0.000000594 0.000000138 0.000000059 23 6 0.000001882 -0.000000933 0.000000210 24 6 0.000000957 -0.000000582 0.000000123 25 6 0.000000673 -0.000000823 0.000000178 26 6 0.000001426 -0.000001271 0.000000280 27 6 0.000001164 -0.000001483 0.000000284 28 6 0.000000133 -0.000001250 0.000000176 29 6 -0.000000641 -0.000000789 0.000000089 30 6 -0.000000354 -0.000000565 0.000000077 31 6 -0.000000183 -0.000001442 0.000000269 32 1 0.000000847 0.000001457 -0.000000178 33 1 -0.000001531 0.000002876 -0.000000507 34 1 0.000000624 -0.000001174 0.000000208 35 1 -0.000002599 -0.000002242 0.000000181 36 1 -0.000000684 0.000001180 -0.000000211 37 1 0.000002567 -0.000001344 0.000000351 38 1 0.000002256 -0.000001445 0.000000337 39 1 0.000001758 -0.000001822 0.000000373 40 1 -0.000001457 -0.000000611 0.000000017 41 1 -0.000000948 -0.000000234 -0.000000024 42 1 -0.000000738 0.000002440 -0.000000402 43 1 0.000000701 0.000002671 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000014 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 74 DE= -2.55D-11 DEPred=-3.31D-11 R= 7.69D-01 Trust test= 7.69D-01 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00250 0.00264 0.01040 0.01118 Eigenvalues --- 0.01337 0.01629 0.01654 0.01707 0.01809 Eigenvalues --- 0.01870 0.01915 0.02001 0.02055 0.02091 Eigenvalues --- 0.02132 0.02146 0.02160 0.02189 0.02204 Eigenvalues --- 0.02216 0.02245 0.02292 0.02379 0.02476 Eigenvalues --- 0.02518 0.02550 0.02624 0.02655 0.03177 Eigenvalues --- 0.03440 0.03456 0.04824 0.05389 0.05819 Eigenvalues --- 0.05978 0.06508 0.06568 0.07360 0.07542 Eigenvalues --- 0.08248 0.09088 0.09208 0.10830 0.12548 Eigenvalues --- 0.13242 0.14199 0.15567 0.15813 0.15975 Eigenvalues --- 0.16001 0.16009 0.16018 0.16101 0.16155 Eigenvalues --- 0.16181 0.17293 0.18218 0.20490 0.21590 Eigenvalues --- 0.22008 0.22262 0.22599 0.23005 0.23773 Eigenvalues --- 0.23904 0.24254 0.24481 0.24660 0.24955 Eigenvalues --- 0.25277 0.25463 0.25989 0.27633 0.28190 Eigenvalues --- 0.29254 0.29880 0.30724 0.31344 0.32955 Eigenvalues --- 0.33377 0.33496 0.34320 0.34776 0.34997 Eigenvalues --- 0.35109 0.35222 0.35272 0.35395 0.35434 Eigenvalues --- 0.35461 0.35582 0.35653 0.35902 0.35948 Eigenvalues --- 0.36177 0.37395 0.37856 0.40442 0.42186 Eigenvalues --- 0.42511 0.43924 0.45810 0.46135 0.46351 Eigenvalues --- 0.46969 0.48212 0.48622 0.49070 0.49601 Eigenvalues --- 0.51143 0.51458 0.52073 0.53265 0.54012 Eigenvalues --- 0.55343 0.56026 0.56976 0.59791 0.61520 Eigenvalues --- 0.64493 0.67789 1.29722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.44101608D-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: 0.89978 0.10022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 -0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 -0.00000 0.00000 0.00000 2.74751 R13 2.45626 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0.00000 3.08565 D55 -2.44255 -0.00000 0.00000 -0.00000 0.00000 -2.44255 D56 0.53889 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 0.00000 0.00000 -0.00000 0.00000 1.27786 D58 -2.02389 0.00000 0.00000 0.00000 0.00000 -2.02389 D59 -0.19088 -0.00000 0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 -0.00000 -0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 -0.00000 -0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 -0.00000 -0.00000 -0.00000 0.53948 D69 0.51686 0.00000 -0.00000 0.00000 0.00000 0.51686 D70 -2.40518 -0.00000 -0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 -0.00000 -0.00000 0.00000 0.00000 2.71971 D74 -0.25449 -0.00000 -0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 0.00000 0.00000 0.00000 0.00000 -0.14572 D76 2.98316 0.00000 0.00000 0.00000 0.00000 2.98317 D77 1.17052 -0.00000 0.00000 0.00000 0.00000 1.17053 D78 -1.98377 0.00000 0.00000 0.00000 0.00000 -1.98377 D79 -2.75770 -0.00000 0.00000 0.00000 0.00000 -2.75770 D80 0.37118 0.00000 0.00000 0.00000 0.00000 0.37119 D81 0.01200 -0.00000 -0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12438 -0.00000 -0.00000 -0.00000 -0.00000 -3.12438 D84 0.00885 -0.00000 -0.00000 -0.00000 -0.00000 0.00885 D85 -3.00623 -0.00000 -0.00000 0.00000 -0.00000 -3.00623 D86 0.13604 -0.00000 -0.00000 0.00000 -0.00000 0.13604 D87 0.14408 -0.00000 -0.00000 0.00000 -0.00000 0.14408 D88 -2.99683 -0.00000 -0.00000 0.00000 -0.00000 -2.99684 D89 -3.13339 0.00000 -0.00000 0.00000 0.00000 -3.13339 D90 0.01860 0.00000 -0.00000 0.00000 -0.00000 0.01860 D91 0.00753 0.00000 -0.00000 0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 -0.00000 -0.00000 -3.12367 D93 3.13487 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 0.00000 -0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00000 0.00000 3.12748 D100 -0.00910 0.00000 0.00000 -0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D112 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.216757D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578312 5.333678 7.261296 2 9 0 -1.127514 7.968464 3.817400 3 9 0 3.875584 9.622280 3.827622 4 8 0 3.099145 5.642120 4.899178 5 1 0 3.278949 5.389135 3.971796 6 7 0 5.299219 7.394282 0.962006 7 7 0 4.424368 5.993429 2.492941 8 7 0 4.969129 7.070862 3.098485 9 7 0 2.035433 7.549766 8.474667 10 7 0 -0.329100 9.373853 15.482049 11 6 0 4.644347 6.235765 1.212880 12 6 0 5.481517 7.894423 2.169883 13 6 0 4.924531 7.192396 4.546630 14 6 0 3.516938 6.947936 5.055011 15 6 0 2.405365 8.022706 4.909235 16 6 0 1.045693 7.535077 4.562275 17 6 0 0.101548 8.395030 4.137206 18 6 0 0.338436 9.827060 4.264430 19 6 0 1.627529 10.192315 4.201382 20 6 0 2.655290 9.363442 4.345396 21 6 0 3.040037 7.600900 6.286246 22 6 0 2.257429 6.937834 7.349619 23 6 0 0.953169 5.546244 8.843934 24 6 0 1.296773 6.773815 9.340234 25 6 0 0.946968 7.315623 10.666764 26 6 0 0.339315 6.516330 11.643393 27 6 0 0.007440 7.041405 12.882025 28 6 0 0.286487 8.384016 13.162366 29 6 0 0.898642 9.190810 12.197721 30 6 0 1.225221 8.656075 10.960502 31 6 0 -0.054508 8.932871 14.447544 32 1 0 4.320340 5.552484 0.441556 33 1 0 5.958834 8.830787 2.419605 34 1 0 0.815533 6.482160 4.667146 35 1 0 -0.478139 10.461996 4.602255 36 1 0 3.661860 8.394633 6.688464 37 1 0 0.371205 4.766006 9.311842 38 1 0 0.130359 5.471080 11.442037 39 1 0 -0.461852 6.420072 13.636418 40 1 0 1.113064 10.229613 12.422673 41 1 0 1.699491 9.270406 10.204414 42 1 0 5.293347 8.179783 4.814269 43 1 0 5.569267 6.427039 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111165 0.000000 3 F 5.954803 5.269364 0.000000 4 O 2.826247 4.944367 4.194372 0.000000 5 H 3.703519 5.108199 4.277415 0.977941 0.000000 6 N 7.600809 7.055909 3.899035 4.838566 4.142577 7 N 5.592183 6.039730 3.905266 2.769405 1.965748 8 N 5.643088 6.204159 2.870056 2.963214 2.539210 9 N 2.567542 5.645323 5.410776 4.189835 5.146893 10 N 9.356389 11.776104 12.392205 11.733536 12.703619 11 C 6.840882 6.565070 4.346995 4.040898 3.192602 12 C 6.907597 6.811687 2.883160 4.265865 3.791393 13 C 4.692699 6.145022 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667026 3.698146 2.426946 2.479641 2.928760 16 C 3.523429 2.337839 3.592272 2.813086 3.152962 17 C 4.616561 1.339712 3.980620 4.140616 4.377059 18 C 5.541568 2.408988 3.569895 5.053527 5.331738 19 C 5.742111 3.561350 2.349125 4.832892 5.084333 20 C 5.089337 4.066245 1.350631 3.788392 4.040253 21 C 2.868389 4.857858 3.290737 2.400890 3.210244 22 C 1.744223 4.999661 4.714779 2.896898 3.853785 23 C 1.714856 5.955035 7.093516 4.491716 5.401081 24 C 2.544650 6.148663 6.719592 4.924659 5.887826 25 C 3.990478 7.186339 7.789180 6.379462 7.346570 26 C 4.704950 8.093606 9.123508 7.339301 8.292492 27 C 6.080836 9.182320 10.178687 8.674243 9.634571 28 C 6.767274 9.460469 10.077319 9.149280 10.118830 29 C 6.301406 8.707998 8.894207 8.408576 9.369336 30 C 4.984688 7.551959 7.670460 7.023899 7.983277 31 C 8.201369 10.727600 11.344763 10.580448 11.550382 32 H 7.353601 6.849261 5.312861 4.622742 3.684260 33 H 7.406802 7.274185 2.636078 4.949110 4.629908 34 H 2.937764 2.589710 4.464198 2.444257 2.783278 35 H 6.131813 2.693583 4.501120 6.009686 6.344061 36 H 3.746832 5.600244 3.120451 3.330844 4.069389 37 H 2.446242 6.533819 8.120390 5.261258 6.112230 38 H 4.426516 8.121223 9.446612 7.186929 8.107086 39 H 6.781202 9.962617 11.192853 9.467062 10.414477 40 H 7.129267 9.175169 9.048496 9.032862 9.976905 41 H 4.916752 7.104996 6.747050 6.577919 7.510292 42 H 5.281074 6.501220 2.250405 3.355811 3.543343 43 H 4.721239 6.970915 3.798037 2.593362 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143229 0.000000 10 N 15.698036 14.238667 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433469 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430086 1.453920 4.889180 12.326507 14 C 4.486474 2.880749 2.439665 3.775063 11.375421 15 C 4.934564 3.746039 3.279895 3.615637 11.003967 16 C 5.574428 4.251383 4.213257 4.035668 11.158522 17 C 6.172453 5.211340 5.150312 4.823686 11.395130 18 C 6.436908 5.876201 5.513563 5.078579 11.246598 19 C 5.639491 5.326511 4.703844 5.040874 11.478315 20 C 4.723905 4.232991 3.487773 4.552420 11.529603 21 C 5.787412 4.346205 3.763531 2.408533 9.952750 22 C 7.089600 5.401374 5.044121 1.299799 8.874725 23 C 9.188482 7.251504 7.173743 2.306892 7.769129 24 C 9.305873 7.568109 7.248026 1.377289 6.864805 25 C 10.636287 8.980639 8.574178 2.458631 5.389956 26 C 11.809466 10.034532 9.734379 3.739736 4.831925 27 C 13.046620 11.337573 10.969817 4.878113 3.509088 28 C 13.227087 11.690748 11.177353 5.072406 2.596084 29 C 12.199750 10.809105 10.191131 4.224506 3.511077 30 C 10.870120 9.435242 8.851049 2.838968 4.834822 31 C 14.590730 13.100121 12.550106 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199894 33 H 2.150171 3.226541 2.130195 7.327883 14.507256 34 H 5.887570 4.241428 4.478798 4.138255 11.253186 35 H 7.485997 6.960738 6.590436 5.458452 10.935090 36 H 6.039369 4.893834 4.043424 2.559216 9.706378 37 H 10.045542 8.026961 8.065920 3.349602 7.732667 38 H 11.842587 9.939702 9.776904 4.093351 5.635995 39 H 13.956351 12.175148 11.872957 5.844340 3.485513 40 H 12.526368 11.292013 10.572958 4.859948 3.488831 41 H 10.094553 8.810808 8.125439 2.462820 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117724 43 H 4.149552 2.779418 2.084640 5.089588 12.393352 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676455 4.121069 2.677142 1.553054 0.000000 16 C 5.084975 5.052643 3.893977 2.587388 1.485555 17 C 5.818172 5.750220 4.987496 3.821169 2.458094 18 C 6.383590 5.879923 5.296542 4.360877 2.818451 19 C 5.804018 4.925497 4.470898 3.850266 2.411076 20 C 4.852975 3.857256 3.146965 2.660951 1.475788 21 C 5.493310 4.794937 2.597010 1.473003 1.573814 22 C 6.621921 6.175716 3.877497 2.617573 2.674753 23 C 8.504894 8.400169 6.078516 4.784725 4.870688 24 C 8.806227 8.377456 6.026150 4.829346 4.735236 25 C 10.208459 9.648529 7.300153 6.183179 5.981307 26 C 11.287498 10.866865 8.476162 7.327369 7.203237 27 C 12.582484 12.059981 9.678812 8.578313 8.383220 28 C 12.899463 12.168102 9.857095 8.844622 8.528444 29 C 11.976199 11.101392 8.873593 7.931221 7.533706 30 C 10.609640 9.796486 7.547516 6.560833 6.197720 31 C 14.300698 13.508031 11.218208 10.242796 9.892357 32 H 1.080182 3.133708 4.461612 4.886380 5.452456 33 H 3.149318 1.080264 2.877211 4.056273 4.413433 34 H 5.162604 5.477428 4.171669 2.768570 2.226983 35 H 7.455787 6.930105 6.315237 5.339874 3.789323 36 H 5.967245 4.896829 2.761732 2.186802 2.209698 37 H 9.274326 9.322545 7.023346 5.725125 5.841819 38 H 11.206984 10.976352 8.572844 7.378626 7.373191 39 H 13.433225 12.999183 10.594048 9.473645 9.324864 40 H 12.412907 11.386668 9.261967 8.416083 7.936765 41 H 9.936243 8.986142 6.835901 5.934082 5.485794 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891679 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637010 3.726088 4.042546 3.613485 2.649809 22 C 3.097465 4.134106 4.642042 4.571632 3.881652 23 C 4.721930 5.567237 6.298821 6.602577 6.140445 24 C 4.844735 5.579283 6.000375 6.180885 5.787931 25 C 6.109230 6.671954 6.904166 7.109126 6.860876 26 C 7.188814 7.741375 8.087647 8.399755 8.168877 27 C 8.398805 8.849464 9.062692 9.375846 9.234555 28 C 8.675175 9.027061 9.014341 9.239457 9.182019 29 C 7.814290 8.138828 7.978456 8.091707 8.048269 30 C 6.498167 6.920126 6.855288 6.943168 6.804785 31 C 10.044044 10.325536 10.229848 10.459411 10.468133 32 H 5.624438 6.287774 6.981541 6.550996 5.704012 33 H 5.514422 6.119464 5.998735 4.877366 3.860802 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479059 4.380039 4.355794 3.681812 2.727956 37 H 5.539050 6.326087 7.147847 7.559099 7.142762 38 H 7.240790 7.868345 8.398565 8.772608 8.478683 39 H 9.265851 9.718688 10.004108 10.373776 10.232453 40 H 8.309689 8.546217 8.204818 8.237457 8.268684 41 H 5.939070 6.334881 6.119293 6.073837 5.937197 42 H 4.303686 5.240184 5.250428 4.226599 2.929204 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096656 4.721581 3.025698 2.507502 1.400684 27 C 7.281069 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485285 5.516004 4.953153 3.763722 2.421258 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324206 7.341398 9.051952 9.477345 10.910691 33 H 4.998291 6.448930 8.781623 8.594245 9.768835 34 H 2.970098 3.079344 4.282574 4.706847 6.058659 35 H 4.837278 5.239376 6.648692 6.261105 6.979174 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930874 3.482096 1.079996 2.211058 2.944124 38 H 6.291624 4.839802 2.726317 2.734084 2.161074 39 H 8.226943 6.869236 5.072845 4.655651 3.406704 40 H 6.948316 6.154776 5.896345 4.634406 3.406191 41 H 4.465014 3.728545 4.034511 2.672443 2.145048 42 H 2.753040 4.145749 6.481580 6.199493 7.340946 43 H 3.075689 4.099445 6.078716 6.108568 7.375719 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250783 13.642160 12.773130 11.395624 33 H 11.045993 12.168944 12.156563 11.015748 9.766500 34 H 6.992565 8.273452 8.721565 8.003327 6.670838 35 H 8.112592 8.971668 8.841841 7.823206 6.825694 36 H 6.254490 7.317527 7.301004 6.214595 4.925025 37 H 2.915610 4.249232 5.284289 5.308991 4.310459 38 H 1.084783 2.134149 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599212 9.712127 9.736585 8.651646 7.385979 43 H 8.464743 9.675935 9.927457 9.023872 7.714119 31 32 33 34 35 31 C 0.000000 32 H 15.057690 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120234 5.568086 6.084492 0.000000 35 H 9.972332 8.027460 6.989952 4.185319 0.000000 36 H 8.620001 6.894582 4.867184 3.980560 5.076008 37 H 6.627174 9.741467 9.759455 4.971500 7.439483 38 H 4.588164 11.771709 11.254467 6.884104 8.488942 39 H 2.671707 14.061523 13.147381 9.059989 9.897147 40 H 2.672988 13.255539 11.202659 8.618592 7.984039 41 H 4.603759 10.770570 8.884735 6.262350 6.127491 42 H 11.043853 5.193271 2.569259 4.791074 6.209952 43 H 11.286501 4.795488 3.539418 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604174 2.256738 0.000000 39 H 8.317328 4.704452 2.463048 0.000000 40 H 6.537941 6.330768 4.956913 4.297225 0.000000 41 H 4.120653 4.780235 4.292873 4.957263 2.486895 42 H 2.494097 7.490629 8.827278 10.679382 8.919887 43 H 3.224981 6.962234 8.493968 10.543528 9.465126 41 42 43 41 H 0.000000 42 H 6.569546 0.000000 43 H 7.090044 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344472752 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000004 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1772 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1864. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2523 1763. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 1 cycles NFock= 1 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 0.000001842 -0.000000429 0.000000118 2 9 -0.000000683 -0.000002799 0.000000329 3 9 -0.000002021 0.000001215 -0.000000267 4 8 0.000001315 0.000000626 -0.000000004 5 1 0.000001439 0.000000755 -0.000000034 6 7 -0.000000489 0.000002262 -0.000000251 7 7 0.000000694 0.000001564 -0.000000167 8 7 -0.000000034 0.000002232 -0.000000325 9 7 0.000000215 -0.000000036 0.000000139 10 7 -0.000000278 -0.000001679 0.000000349 11 6 0.000000483 0.000001746 -0.000000298 12 6 -0.000000899 0.000002483 -0.000000510 13 6 0.000000019 0.000002140 -0.000000339 14 6 0.000000252 0.000001014 -0.000000211 15 6 -0.000000547 0.000000182 -0.000000042 16 6 -0.000000280 -0.000000997 0.000000196 17 6 -0.000000959 -0.000001890 0.000000279 18 6 -0.000002051 -0.000001469 0.000000016 19 6 -0.000002334 -0.000000767 -0.000000050 20 6 -0.000001855 0.000000440 -0.000000124 21 6 -0.000000148 0.000000714 -0.000000097 22 6 0.000000552 0.000000022 -0.000000066 23 6 0.000001868 -0.000000790 0.000000215 24 6 0.000000953 -0.000000636 0.000000235 25 6 0.000000676 -0.000000808 0.000000105 26 6 0.000001521 -0.000001240 0.000000261 27 6 0.000001266 -0.000001478 0.000000341 28 6 0.000000118 -0.000001244 0.000000235 29 6 -0.000000714 -0.000000793 0.000000067 30 6 -0.000000493 -0.000000598 0.000000043 31 6 -0.000000214 -0.000001477 0.000000034 32 1 0.000000872 0.000001436 -0.000000164 33 1 -0.000001573 0.000002825 -0.000000518 34 1 0.000000622 -0.000001179 0.000000215 35 1 -0.000002644 -0.000002215 0.000000193 36 1 -0.000000659 0.000001218 -0.000000197 37 1 0.000002565 -0.000001333 0.000000332 38 1 0.000002299 -0.000001458 0.000000356 39 1 0.000001829 -0.000001838 0.000000381 40 1 -0.000001490 -0.000000605 0.000000003 41 1 -0.000001008 -0.000000210 -0.000000028 42 1 -0.000000733 0.000002444 -0.000000402 43 1 0.000000707 0.000002650 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002825 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000125 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 75 Trust test= 0.00D+00 RLast= 6.80D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00265 0.00653 0.01105 0.01260 Eigenvalues --- 0.01374 0.01632 0.01670 0.01701 0.01818 Eigenvalues --- 0.01870 0.01979 0.01999 0.02061 0.02095 Eigenvalues --- 0.02136 0.02145 0.02162 0.02189 0.02205 Eigenvalues --- 0.02217 0.02260 0.02319 0.02392 0.02503 Eigenvalues --- 0.02519 0.02565 0.02625 0.02655 0.03300 Eigenvalues --- 0.03432 0.04607 0.04829 0.05750 0.06010 Eigenvalues --- 0.06225 0.06541 0.06858 0.07407 0.07988 Eigenvalues --- 0.08291 0.09209 0.09929 0.10685 0.12426 Eigenvalues --- 0.13246 0.14557 0.15799 0.15866 0.15977 Eigenvalues --- 0.16002 0.16009 0.16024 0.16107 0.16166 Eigenvalues --- 0.16384 0.17434 0.18293 0.20755 0.21716 Eigenvalues --- 0.22023 0.22274 0.22897 0.23175 0.23781 Eigenvalues --- 0.24094 0.24399 0.24517 0.24825 0.25002 Eigenvalues --- 0.25483 0.25989 0.26863 0.28038 0.28354 Eigenvalues --- 0.29265 0.29927 0.31397 0.31871 0.33168 Eigenvalues --- 0.33412 0.33701 0.34473 0.34800 0.35027 Eigenvalues --- 0.35104 0.35244 0.35305 0.35402 0.35435 Eigenvalues --- 0.35467 0.35577 0.35741 0.35909 0.35969 Eigenvalues --- 0.36265 0.37958 0.38324 0.41589 0.42452 Eigenvalues --- 0.42567 0.43926 0.45812 0.46270 0.46698 Eigenvalues --- 0.47459 0.48215 0.48792 0.49199 0.50629 Eigenvalues --- 0.51177 0.51799 0.53103 0.54023 0.55254 Eigenvalues --- 0.55440 0.56978 0.59323 0.60031 0.64025 Eigenvalues --- 0.67732 0.83952 1.30868 Eigenvalue 1 is 1.04D-05 Eigenvector: D87 D88 D85 D86 D51 1 -0.45619 -0.45263 -0.43415 -0.43058 0.11265 D52 D24 D25 D53 D57 1 0.11148 -0.10875 -0.10708 -0.10652 -0.10640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.91506727D-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: 0.08518 0.91482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 0.00000 2.45626 R14 2.60270 0.00000 -0.00000 0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 -0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 -0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 -0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.843010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578307 5.333681 7.261294 2 9 0 -1.127514 7.968464 3.817394 3 9 0 3.875583 9.622281 3.827620 4 8 0 3.099144 5.642121 4.899178 5 1 0 3.278950 5.389134 3.971797 6 7 0 5.299223 7.394279 0.962008 7 7 0 4.424370 5.993427 2.492944 8 7 0 4.969130 7.070861 3.098487 9 7 0 2.035430 7.549767 8.474666 10 7 0 -0.329093 9.373849 15.482053 11 6 0 4.644350 6.235762 1.212882 12 6 0 5.481518 7.894422 2.169885 13 6 0 4.924530 7.192397 4.546631 14 6 0 3.516937 6.947937 5.055011 15 6 0 2.405364 8.022706 4.909233 16 6 0 1.045692 7.535077 4.562272 17 6 0 0.101547 8.395030 4.137203 18 6 0 0.338435 9.827060 4.264425 19 6 0 1.627528 10.192315 4.201379 20 6 0 2.655289 9.363443 4.345393 21 6 0 3.040034 7.600902 6.286246 22 6 0 2.257425 6.937836 7.349617 23 6 0 0.953165 5.546246 8.843933 24 6 0 1.296770 6.773817 9.340233 25 6 0 0.946967 7.315624 10.666764 26 6 0 0.339317 6.516329 11.643394 27 6 0 0.007444 7.041403 12.882027 28 6 0 0.286490 8.384014 13.162368 29 6 0 0.898642 9.190810 12.197723 30 6 0 1.225220 8.656075 10.960502 31 6 0 -0.054503 8.932868 14.447547 32 1 0 4.320345 5.552481 0.441559 33 1 0 5.958835 8.830786 2.419607 34 1 0 0.815532 6.482161 4.667143 35 1 0 -0.478140 10.461997 4.602249 36 1 0 3.661857 8.394635 6.688464 37 1 0 0.371201 4.766008 9.311840 38 1 0 0.130361 5.471080 11.442037 39 1 0 -0.461846 6.420069 13.636420 40 1 0 1.113064 10.229612 12.422675 41 1 0 1.699488 9.270407 10.204414 42 1 0 5.293346 8.179785 4.814270 43 1 0 5.569266 6.427041 4.988211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111164 0.000000 3 F 5.954803 5.269364 0.000000 4 O 2.826247 4.944367 4.194372 0.000000 5 H 3.703519 5.108200 4.277416 0.977941 0.000000 6 N 7.600808 7.055910 3.899035 4.838565 4.142576 7 N 5.592182 6.039731 3.905266 2.769405 1.965748 8 N 5.643088 6.204160 2.870056 2.963214 2.539210 9 N 2.567542 5.645326 5.410777 4.189835 5.146893 10 N 9.356389 11.776113 12.392208 11.733535 12.703618 11 C 6.840881 6.565071 4.346995 4.040897 3.192602 12 C 6.907597 6.811687 2.883160 4.265865 3.791393 13 C 4.692699 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928761 16 C 3.523428 2.337839 3.592271 2.813086 3.152962 17 C 4.616560 1.339712 3.980619 4.140616 4.377060 18 C 5.541567 2.408988 3.569895 5.053528 5.331739 19 C 5.742110 3.561350 2.349125 4.832892 5.084334 20 C 5.089336 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857858 3.290738 2.400890 3.210244 22 C 1.744223 4.999661 4.714779 2.896898 3.853785 23 C 1.714856 5.955036 7.093516 4.491715 5.401080 24 C 2.544650 6.148666 6.719593 4.924658 5.887826 25 C 3.990478 7.186344 7.789181 6.379461 7.346570 26 C 4.704950 8.093612 9.123510 7.339300 8.292491 27 C 6.080836 9.182327 10.178689 8.674242 9.634570 28 C 6.767274 9.460477 10.077321 9.149279 10.118830 29 C 6.301406 8.708005 8.894209 8.408576 9.369336 30 C 4.984688 7.551964 7.670462 7.023899 7.983277 31 C 8.201369 10.727609 11.344766 10.580447 11.550381 32 H 7.353600 6.849263 5.312861 4.622741 3.684259 33 H 7.406801 7.274184 2.636078 4.949110 4.629908 34 H 2.937763 2.589710 4.464198 2.444257 2.783279 35 H 6.131812 2.693583 4.501120 6.009686 6.344062 36 H 3.746832 5.600244 3.120452 3.330843 4.069389 37 H 2.446242 6.533820 8.120391 5.261258 6.112230 38 H 4.426516 8.121229 9.446613 7.186928 8.107084 39 H 6.781202 9.962625 11.192855 9.467061 10.414476 40 H 7.129267 9.175175 9.048499 9.032862 9.976905 41 H 4.916752 7.105000 6.747052 6.577919 7.510293 42 H 5.281074 6.501220 2.250405 3.355811 3.543343 43 H 4.721239 6.970915 3.798038 2.593362 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143228 0.000000 10 N 15.698036 14.238666 13.664832 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433469 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430086 1.453920 4.889179 12.326505 14 C 4.486473 2.880749 2.439665 3.775063 11.375420 15 C 4.934564 3.746039 3.279895 3.615638 11.003970 16 C 5.574428 4.251384 4.213257 4.035670 11.158527 17 C 6.172454 5.211341 5.150313 4.823688 11.395138 18 C 6.436909 5.876202 5.513564 5.078581 11.246607 19 C 5.639492 5.326512 4.703845 5.040876 11.478321 20 C 4.723906 4.232992 3.487774 4.552421 11.529607 21 C 5.787412 4.346205 3.763531 2.408532 9.952750 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188481 7.251503 7.173742 2.306892 7.769129 24 C 9.305873 7.568108 7.248025 1.377289 6.864805 25 C 10.636287 8.980639 8.574178 2.458631 5.389956 26 C 11.809465 10.034531 9.734378 3.739736 4.831925 27 C 13.046620 11.337572 10.969816 4.878113 3.509088 28 C 13.227088 11.690747 11.177352 5.072406 2.596084 29 C 12.199751 10.809105 10.191131 4.224506 3.511077 30 C 10.870121 9.435242 8.851048 2.838968 4.834822 31 C 14.590730 13.100121 12.550105 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199895 33 H 2.150171 3.226541 2.130195 7.327883 14.507255 34 H 5.887569 4.241429 4.478798 4.138257 11.253191 35 H 7.485998 6.960739 6.590437 5.458455 10.935100 36 H 6.039369 4.893834 4.043424 2.559216 9.706377 37 H 10.045542 8.026960 8.065920 3.349602 7.732667 38 H 11.842586 9.939700 9.776903 4.093351 5.635995 39 H 13.956351 12.175146 11.872955 5.844340 3.485513 40 H 12.526369 11.292014 10.572958 4.859949 3.488831 41 H 10.094554 8.810809 8.125440 2.462821 5.655025 42 H 3.931536 3.305122 2.068511 4.940591 12.117722 43 H 4.149552 2.779418 2.084640 5.089586 12.393347 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676456 4.121069 2.677142 1.553053 0.000000 16 C 5.084975 5.052643 3.893977 2.587388 1.485555 17 C 5.818174 5.750220 4.987496 3.821170 2.458094 18 C 6.383592 5.879923 5.296542 4.360877 2.818451 19 C 5.804020 4.925497 4.470898 3.850266 2.411076 20 C 4.852976 3.857257 3.146965 2.660951 1.475788 21 C 5.493310 4.794938 2.597010 1.473003 1.573814 22 C 6.621921 6.175715 3.877496 2.617573 2.674754 23 C 8.504894 8.400168 6.078515 4.784724 4.870688 24 C 8.806227 8.377456 6.026149 4.829346 4.735237 25 C 10.208459 9.648529 7.300151 6.183179 5.981308 26 C 11.287498 10.866864 8.476160 7.327369 7.203238 27 C 12.582484 12.059980 9.678809 8.578312 8.383222 28 C 12.899463 12.168102 9.857093 8.844622 8.528447 29 C 11.976200 11.101392 8.873591 7.931221 7.533708 30 C 10.609640 9.796487 7.547515 6.560833 6.197722 31 C 14.300698 13.508031 11.218206 10.242796 9.892360 32 H 1.080182 3.133708 4.461612 4.886380 5.452456 33 H 3.149318 1.080264 2.877211 4.056273 4.413433 34 H 5.162604 5.477427 4.171669 2.768570 2.226983 35 H 7.455788 6.930106 6.315237 5.339874 3.789324 36 H 5.967246 4.896829 2.761732 2.186802 2.209698 37 H 9.274325 9.322545 7.023345 5.725125 5.841819 38 H 11.206982 10.976351 8.572841 7.378625 7.373193 39 H 13.433224 12.999182 10.594045 9.473644 9.324866 40 H 12.412908 11.386668 9.261966 8.416084 7.936768 41 H 9.936244 8.986142 6.835900 5.934083 5.485796 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891678 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637010 3.726088 4.042546 3.613484 2.649809 22 C 3.097465 4.134106 4.642042 4.571632 3.881653 23 C 4.721931 5.567238 6.298821 6.602578 6.140446 24 C 4.844737 5.579285 6.000378 6.180887 5.787933 25 C 6.109233 6.671958 6.904170 7.109130 6.860878 26 C 7.188818 7.741379 8.087652 8.399759 8.168879 27 C 8.398809 8.849469 9.062698 9.375850 9.234558 28 C 8.675179 9.027067 9.014347 9.239462 9.182022 29 C 7.814294 8.138834 7.978462 8.091712 8.048272 30 C 6.498171 6.920131 6.855293 6.943172 6.804788 31 C 10.044049 10.325543 10.229856 10.459417 10.468137 32 H 5.624439 6.287776 6.981543 6.550998 5.704013 33 H 5.514422 6.119464 5.998735 4.877366 3.860802 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355794 3.681812 2.727956 37 H 5.539051 6.326088 7.147847 7.559099 7.142762 38 H 7.240793 7.868350 8.398570 8.772611 8.478685 39 H 9.265855 9.718694 10.004115 10.373781 10.232456 40 H 8.309693 8.546222 8.204824 8.237462 8.268687 41 H 5.939073 6.334884 6.119297 6.073840 5.937199 42 H 4.303686 5.240183 5.250427 4.226599 2.929203 43 H 4.676740 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096655 4.721580 3.025698 2.507502 1.400684 27 C 7.281069 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485285 5.516005 4.953153 3.763722 2.421258 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324207 7.341398 9.051952 9.477345 10.910691 33 H 4.998291 6.448930 8.781623 8.594245 9.768835 34 H 2.970098 3.079345 4.282575 4.706849 6.058662 35 H 4.837278 5.239376 6.648693 6.261108 6.979179 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930874 3.482096 1.079996 2.211058 2.944124 38 H 6.291624 4.839801 2.726317 2.734084 2.161073 39 H 8.226943 6.869236 5.072845 4.655651 3.406704 40 H 6.948316 6.154776 5.896345 4.634406 3.406191 41 H 4.465015 3.728545 4.034511 2.672443 2.145048 42 H 2.753040 4.145749 6.481580 6.199492 7.340944 43 H 3.075688 4.099444 6.078715 6.108566 7.375717 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250783 13.642161 12.773131 11.395625 33 H 11.045992 12.168943 12.156563 11.015749 9.766501 34 H 6.992569 8.273456 8.721569 8.003331 6.670841 35 H 8.112598 8.971676 8.841849 7.823213 6.825700 36 H 6.254489 7.317527 7.301003 6.214594 4.925024 37 H 2.915610 4.249232 5.284288 5.308990 4.310459 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599210 9.712125 9.736583 8.651645 7.385978 43 H 8.464739 9.675931 9.927453 9.023869 7.714117 31 32 33 34 35 31 C 0.000000 32 H 15.057690 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120239 5.568086 6.084491 0.000000 35 H 9.972342 8.027462 6.989952 4.185319 0.000000 36 H 8.620000 6.894583 4.867184 3.980560 5.076007 37 H 6.627174 9.741466 9.759455 4.971501 7.439483 38 H 4.588164 11.771708 11.254465 6.884107 8.488947 39 H 2.671707 14.061523 13.147380 9.059993 9.897155 40 H 2.672988 13.255541 11.202660 8.618596 7.984046 41 H 4.603759 10.770572 8.884736 6.262353 6.127496 42 H 11.043851 5.193271 2.569259 4.791074 6.209951 43 H 11.286497 4.795488 3.539418 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604173 2.256738 0.000000 39 H 8.317327 4.704452 2.463048 0.000000 40 H 6.537940 6.330768 4.956913 4.297225 0.000000 41 H 4.120653 4.780235 4.292873 4.957263 2.486895 42 H 2.494097 7.490629 8.827276 10.679380 8.919886 43 H 3.224980 6.962233 8.493964 10.543524 9.465123 41 42 43 41 H 0.000000 42 H 6.569545 0.000000 43 H 7.090042 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253059 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4343419635 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2838 2562. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3171 1115. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 1 cycles NFock= 1 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 0.000001895 -0.000000468 0.000000197 2 9 -0.000000655 -0.000002745 0.000000456 3 9 -0.000001993 0.000001247 -0.000000315 4 8 0.000001318 0.000000679 -0.000000043 5 1 0.000001383 0.000000788 -0.000000048 6 7 -0.000000632 0.000002349 -0.000000408 7 7 0.000000762 0.000001653 -0.000000244 8 7 0.000000056 0.000002004 -0.000000325 9 7 0.000000195 -0.000000010 -0.000000063 10 7 -0.000000583 -0.000001541 0.000000118 11 6 0.000000240 0.000001826 -0.000000205 12 6 -0.000000765 0.000002440 -0.000000400 13 6 0.000000076 0.000002083 -0.000000345 14 6 0.000000288 0.000000944 -0.000000098 15 6 -0.000000579 0.000000139 -0.000000021 16 6 -0.000000214 -0.000000999 0.000000106 17 6 -0.000001056 -0.000001763 0.000000171 18 6 -0.000002178 -0.000001615 0.000000181 19 6 -0.000002454 -0.000000463 -0.000000035 20 6 -0.000001722 0.000000210 -0.000000137 21 6 -0.000000040 0.000000642 -0.000000161 22 6 0.000000604 0.000000113 0.000000081 23 6 0.000001894 -0.000000962 0.000000241 24 6 0.000000965 -0.000000577 0.000000113 25 6 0.000000709 -0.000000840 0.000000178 26 6 0.000001408 -0.000001293 0.000000320 27 6 0.000001104 -0.000001506 0.000000247 28 6 0.000000105 -0.000001231 0.000000179 29 6 -0.000000621 -0.000000783 0.000000043 30 6 -0.000000277 -0.000000544 0.000000116 31 6 -0.000000045 -0.000001520 0.000000316 32 1 0.000000824 0.000001485 -0.000000175 33 1 -0.000001511 0.000002847 -0.000000513 34 1 0.000000614 -0.000001182 0.000000224 35 1 -0.000002573 -0.000002249 0.000000202 36 1 -0.000000675 0.000001179 -0.000000222 37 1 0.000002572 -0.000001336 0.000000346 38 1 0.000002255 -0.000001437 0.000000341 39 1 0.000001733 -0.000001813 0.000000360 40 1 -0.000001459 -0.000000604 0.000000010 41 1 -0.000000932 -0.000000249 -0.000000004 42 1 -0.000000716 0.000002427 -0.000000399 43 1 0.000000682 0.000002675 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002847 RMS 0.000001135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000138 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 22 76 DE= -4.37D-11 DEPred=-6.84D-12 R= 6.38D+00 Trust test= 6.38D+00 RLast= 7.52D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00141 0.00300 0.01045 0.01070 Eigenvalues --- 0.01409 0.01607 0.01654 0.01707 0.01813 Eigenvalues --- 0.01872 0.01900 0.02003 0.02059 0.02093 Eigenvalues --- 0.02137 0.02147 0.02161 0.02189 0.02205 Eigenvalues --- 0.02217 0.02268 0.02308 0.02365 0.02487 Eigenvalues --- 0.02523 0.02556 0.02625 0.02654 0.03334 Eigenvalues --- 0.03368 0.04786 0.04918 0.05563 0.05868 Eigenvalues --- 0.06249 0.06467 0.07004 0.07322 0.07627 Eigenvalues --- 0.08247 0.08821 0.09192 0.10327 0.12373 Eigenvalues --- 0.13276 0.14296 0.15352 0.15808 0.15982 Eigenvalues --- 0.16002 0.16009 0.16024 0.16117 0.16136 Eigenvalues --- 0.16185 0.17282 0.18204 0.20578 0.21432 Eigenvalues --- 0.22005 0.22211 0.22396 0.22998 0.23713 Eigenvalues --- 0.23907 0.24327 0.24507 0.24657 0.24973 Eigenvalues --- 0.25145 0.25412 0.25993 0.27814 0.28298 Eigenvalues --- 0.29237 0.29966 0.30627 0.31420 0.33021 Eigenvalues --- 0.33415 0.33549 0.34294 0.34808 0.34995 Eigenvalues --- 0.35104 0.35246 0.35300 0.35393 0.35437 Eigenvalues --- 0.35483 0.35595 0.35667 0.35914 0.35994 Eigenvalues --- 0.36199 0.37168 0.38015 0.40198 0.42195 Eigenvalues --- 0.42533 0.44158 0.45807 0.45972 0.46352 Eigenvalues --- 0.47161 0.48204 0.48667 0.49131 0.49337 Eigenvalues --- 0.51149 0.51398 0.52200 0.53134 0.53943 Eigenvalues --- 0.55518 0.56102 0.57002 0.59803 0.60889 Eigenvalues --- 0.64433 0.67975 1.29711 Eigenvalue 1 is 4.38D-05 Eigenvector: D24 D25 D23 D6 D7 1 0.34066 0.33819 0.32404 -0.24879 -0.24493 D21 D22 D5 D20 D75 1 0.24324 0.24078 -0.23340 0.22662 0.19022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.69217388D-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: 0.20725 0.79275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009441 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 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 0.00000 0.00000 2.60754 R7 2.55914 0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 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0.01862 D91 0.00753 0.00000 0.00000 0.00001 0.00001 0.00754 D92 -3.12367 -0.00000 -0.00000 0.00002 0.00002 -3.12365 D93 3.13487 -0.00000 -0.00000 -0.00001 -0.00001 3.13487 D94 -0.00554 -0.00000 -0.00000 -0.00001 -0.00001 -0.00555 D95 -0.00605 -0.00000 -0.00000 -0.00001 -0.00001 -0.00606 D96 3.13671 0.00000 0.00000 -0.00001 -0.00001 3.13671 D97 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12748 0.00000 0.00000 -0.00001 -0.00001 3.12747 D100 -0.00910 0.00000 0.00000 -0.00001 -0.00001 -0.00911 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00139 D102 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D103 3.13524 0.00000 0.00000 -0.00001 -0.00001 3.13523 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 -0.00000 0.00000 0.00000 -3.13999 D107 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00094 D110 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14134 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13941 D112 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000553 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-1.529513D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578254 5.333692 7.261282 2 9 0 -1.127490 7.968542 3.817364 3 9 0 3.875641 9.622269 3.827662 4 8 0 3.099106 5.642113 4.899168 5 1 0 3.278905 5.389131 3.971784 6 7 0 5.299226 7.394276 0.962016 7 7 0 4.424343 5.993421 2.492933 8 7 0 4.969125 7.070835 3.098490 9 7 0 2.035430 7.549760 8.474670 10 7 0 -0.329102 9.373841 15.482054 11 6 0 4.644329 6.235769 1.212874 12 6 0 5.481531 7.894398 2.169899 13 6 0 4.924527 7.192351 4.546637 14 6 0 3.516927 6.947918 5.055013 15 6 0 2.405376 8.022714 4.909238 16 6 0 1.045699 7.535113 4.562264 17 6 0 0.101576 8.395084 4.137184 18 6 0 0.338489 9.827109 4.264412 19 6 0 1.627590 10.192342 4.201383 20 6 0 2.655333 9.363448 4.345411 21 6 0 3.040034 7.600885 6.286249 22 6 0 2.257409 6.937830 7.349616 23 6 0 0.953121 5.546258 8.843925 24 6 0 1.296756 6.773817 9.340233 25 6 0 0.946963 7.315622 10.666767 26 6 0 0.339472 6.516279 11.643456 27 6 0 0.007597 7.041351 12.882089 28 6 0 0.286485 8.384008 13.162370 29 6 0 0.898484 9.190851 12.197666 30 6 0 1.225064 8.656117 10.960446 31 6 0 -0.054509 8.932860 14.447549 32 1 0 4.320309 5.552504 0.441543 33 1 0 5.958868 8.830748 2.419635 34 1 0 0.815515 6.482201 4.667134 35 1 0 -0.478079 10.462059 4.602225 36 1 0 3.661872 8.394603 6.688473 37 1 0 0.371128 4.766038 9.311825 38 1 0 0.130653 5.470993 11.442147 39 1 0 -0.461567 6.419981 13.636530 40 1 0 1.112784 10.229688 12.422573 41 1 0 1.699214 9.270485 10.204313 42 1 0 5.293370 8.179724 4.814291 43 1 0 5.569242 6.426971 4.988205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111170 0.000000 3 F 5.954799 5.269369 0.000000 4 O 2.826252 4.944359 4.194373 0.000000 5 H 3.703523 5.108182 4.277419 0.977941 0.000000 6 N 7.600815 7.055882 3.899035 4.838571 4.142585 7 N 5.592193 6.039708 3.905267 2.769411 1.965756 8 N 5.643094 6.204142 2.870054 2.963217 2.539215 9 N 2.567543 5.645347 5.410763 4.189837 5.146895 10 N 9.356383 11.776132 12.392192 11.733536 12.703619 11 C 6.840891 6.565041 4.346996 4.040904 3.192610 12 C 6.907602 6.811666 2.883157 4.265869 3.791399 13 C 4.692702 6.145017 2.742551 2.420677 2.508013 14 C 3.351389 4.913661 2.964324 1.379851 1.913075 15 C 3.667026 3.698144 2.426945 2.479641 2.928759 16 C 3.523431 2.337839 3.592274 2.813082 3.152953 17 C 4.616567 1.339712 3.980623 4.140611 4.377046 18 C 5.541574 2.408987 3.569896 5.053524 5.331728 19 C 5.742116 3.561352 2.349125 4.832892 5.084328 20 C 5.089336 4.066245 1.350631 3.788392 4.040252 21 C 2.868389 4.857863 3.290726 2.400890 3.210244 22 C 1.744223 4.999672 4.714769 2.896900 3.853787 23 C 1.714857 5.955058 7.093509 4.491720 5.401084 24 C 2.544649 6.148693 6.719580 4.924660 5.887827 25 C 3.990476 7.186375 7.789167 6.379462 7.346571 26 C 4.704949 8.093748 9.123502 7.339289 8.292483 27 C 6.080834 9.182448 10.178681 8.674233 9.634564 28 C 6.767269 9.460501 10.077306 9.149280 10.118830 29 C 6.301401 8.707932 8.894187 8.408588 9.369344 30 C 4.984684 7.551881 7.670438 7.023913 7.983286 31 C 8.201364 10.727630 11.344750 10.580448 11.550381 32 H 7.353611 6.849228 5.312863 4.622747 3.684266 33 H 7.406803 7.274168 2.636073 4.949113 4.629913 34 H 2.937762 2.589708 4.464203 2.444253 2.783272 35 H 6.131822 2.693580 4.501120 6.009685 6.344051 36 H 3.746833 5.600250 3.120433 3.330844 4.069389 37 H 2.446244 6.533834 8.120384 5.261265 6.112237 38 H 4.426514 8.121453 9.446608 7.186902 8.107065 39 H 6.781201 9.962807 11.192851 9.467046 10.414466 40 H 7.129261 9.175034 9.048471 9.032881 9.976918 41 H 4.916747 7.104818 6.747019 6.577944 7.510310 42 H 5.281075 6.501223 2.250405 3.355811 3.543345 43 H 4.721242 6.970907 3.798035 2.593357 2.712170 6 7 8 9 10 6 N 0.000000 7 N 2.252004 0.000000 8 N 2.185888 1.350670 0.000000 9 N 8.192467 6.626483 6.143228 0.000000 10 N 15.698034 14.238671 13.664834 7.617198 0.000000 11 C 1.354237 1.321240 2.087672 7.827298 15.433470 12 C 1.319977 2.199025 1.342794 7.193366 14.600194 13 C 3.609804 2.430086 1.453920 4.889179 12.326510 14 C 4.486474 2.880751 2.439666 3.775063 11.375422 15 C 4.934558 3.746036 3.279892 3.615640 11.003969 16 C 5.574416 4.251374 4.213248 4.035679 11.158531 17 C 6.172428 5.211321 5.150297 4.823707 11.395154 18 C 6.436878 5.876181 5.513548 5.078602 11.246627 19 C 5.639467 5.326498 4.703832 5.040889 11.478333 20 C 4.723894 4.232984 3.487767 4.552420 11.529604 21 C 5.787409 4.346206 3.763529 2.408533 9.952752 22 C 7.089600 5.401378 5.044122 1.299799 8.874724 23 C 9.188487 7.251513 7.173747 2.306894 7.769121 24 C 9.305872 7.568113 7.248025 1.377288 6.864802 25 C 10.636285 8.980643 8.574177 2.458631 5.389954 26 C 11.809454 10.034522 9.734354 3.739727 4.831924 27 C 13.046610 11.337565 10.969796 4.878107 3.509087 28 C 13.227085 11.690751 11.177352 5.072406 2.596084 29 C 12.199756 10.809121 10.191152 4.224515 3.511076 30 C 10.870127 9.435260 8.851072 2.838980 4.834821 31 C 14.590727 13.100125 12.550106 6.477352 1.157612 32 H 2.149719 2.100817 3.128204 8.587249 16.199895 33 H 2.150171 3.226541 2.130194 7.327875 14.507250 34 H 5.887567 4.241426 4.478795 4.138260 11.253187 35 H 7.485965 6.960718 6.590421 5.458484 10.935131 36 H 6.039362 4.893833 4.043420 2.559214 9.706381 37 H 10.045551 8.026974 8.065928 3.349602 7.732652 38 H 11.842563 9.939675 9.776856 4.093332 5.635996 39 H 13.956335 12.175132 11.872923 5.844330 3.485512 40 H 12.526382 11.292039 10.572996 4.859962 3.488829 41 H 10.094569 8.810838 8.125484 2.462844 5.655023 42 H 3.931538 3.305122 2.068512 4.940587 12.117725 43 H 4.149553 2.779414 2.084640 5.089589 12.393359 11 12 13 14 15 11 C 0.000000 12 C 2.089941 0.000000 13 C 3.479588 2.540080 0.000000 14 C 4.066967 3.616541 1.516420 0.000000 15 C 4.676450 4.121064 2.677145 1.553055 0.000000 16 C 5.084962 5.052633 3.893974 2.587386 1.485553 17 C 5.818147 5.750201 4.987492 3.821168 2.458094 18 C 6.383561 5.879901 5.296541 4.360878 2.818451 19 C 5.803996 4.925478 4.470900 3.850269 2.411079 20 C 4.852964 3.857247 3.146967 2.660952 1.475787 21 C 5.493308 4.794934 2.597011 1.473002 1.573814 22 C 6.621924 6.175714 3.877498 2.617573 2.674754 23 C 8.504903 8.400171 6.078517 4.784726 4.870692 24 C 8.806230 8.377453 6.026147 4.829345 4.735240 25 C 10.208461 9.648525 7.300150 6.183179 5.981311 26 C 11.287493 10.866842 8.476122 7.327354 7.203263 27 C 12.582480 12.059960 9.678779 8.578301 8.383243 28 C 12.899464 12.168099 9.857096 8.844622 8.528447 29 C 11.976206 11.101406 8.873628 7.931235 7.533688 30 C 10.609647 9.796502 7.547556 6.560848 6.197698 31 C 14.300699 13.508028 11.218210 10.242796 9.892359 32 H 1.080182 3.133707 4.461611 4.886380 5.452450 33 H 3.149317 1.080264 2.877211 4.056272 4.413428 34 H 5.162601 5.477424 4.171667 2.768568 2.226982 35 H 7.455755 6.930083 6.315239 5.339877 3.789325 36 H 5.967241 4.896823 2.761733 2.186801 2.209697 37 H 9.274338 9.322551 7.023351 5.725129 5.841821 38 H 11.206969 10.976309 8.572768 7.378593 7.373231 39 H 13.433217 12.999151 10.593995 9.473625 9.324899 40 H 12.412918 11.386696 9.262029 8.416107 7.936733 41 H 9.936256 8.986175 6.835978 5.934112 5.485747 42 H 4.143720 2.666387 1.087470 2.175095 2.893816 43 H 3.891677 3.178661 1.093822 2.118454 3.544387 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417045 1.457055 0.000000 19 C 2.744030 2.358596 1.341324 0.000000 20 C 2.445559 2.739117 2.364171 1.328181 0.000000 21 C 2.637011 3.726094 4.042554 3.613491 2.649807 22 C 3.097470 4.134117 4.642054 4.571640 3.881651 23 C 4.721942 5.567257 6.298841 6.602590 6.140447 24 C 4.844748 5.579309 6.000402 6.180901 5.787933 25 C 6.109245 6.671984 6.904198 7.109146 6.860879 26 C 7.188884 7.741487 8.087761 8.399830 8.168907 27 C 8.398866 8.849565 9.062797 9.375915 9.234583 28 C 8.675186 9.027087 9.014372 9.239476 9.182021 29 C 7.814250 8.138777 7.978405 8.091670 8.048244 30 C 6.498120 6.920063 6.855226 6.943123 6.804755 31 C 10.044054 10.325560 10.229878 10.459430 10.468135 32 H 5.624425 6.287745 6.981509 6.550972 5.704001 33 H 5.514414 6.119448 5.998716 4.877350 3.860794 34 H 1.082869 2.109426 3.402667 3.826426 3.433659 35 H 3.300078 2.196509 1.088147 2.160385 3.330341 36 H 3.479059 4.380045 4.355803 3.681819 2.727953 37 H 5.539057 6.326100 7.147859 7.559107 7.142762 38 H 7.240904 7.868522 8.398739 8.772720 8.478731 39 H 9.265942 9.718834 10.004260 10.373875 10.232496 40 H 8.309615 8.546110 8.204706 8.237377 8.268638 41 H 5.938966 6.334733 6.119137 6.073724 5.937133 42 H 4.303690 5.240188 5.250436 4.226610 2.929213 43 H 4.676735 5.873081 6.280573 5.507607 4.186520 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888239 2.422932 0.000000 24 C 3.612461 2.216373 1.367957 0.000000 25 C 4.863255 3.586570 2.540361 1.474991 0.000000 26 C 6.096644 4.721573 3.025703 2.507500 1.400684 27 C 7.281061 5.973326 4.408638 3.778657 2.421835 28 C 7.448245 6.305876 5.210201 4.268734 2.793871 29 C 6.485297 5.516010 4.953142 3.763721 2.421257 30 C 5.124037 4.129933 3.771583 2.484610 1.400184 31 C 8.829336 7.726950 6.624575 5.707194 4.232343 32 H 6.324205 7.341401 9.051962 9.477350 10.910694 33 H 4.998286 6.448927 8.781622 8.594238 9.768827 34 H 2.970096 3.079344 4.282581 4.706855 6.058668 35 H 4.837291 5.239394 6.648718 6.261142 6.979218 36 H 1.085567 2.128806 4.482898 3.905451 4.935762 37 H 4.930875 3.482097 1.079996 2.211057 2.944118 38 H 6.291599 4.839784 2.726330 2.734079 2.161072 39 H 8.226930 6.869227 5.072849 4.655649 3.406703 40 H 6.948335 6.154786 5.896332 4.634405 3.406191 41 H 4.465041 3.728559 4.034498 2.672444 2.145049 42 H 2.753041 4.145749 6.481578 6.199487 7.340940 43 H 3.075693 4.099449 6.078717 6.108566 7.375718 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788006 2.425378 1.398639 0.000000 30 C 2.414474 2.789696 2.409033 1.386833 0.000000 31 C 3.722637 2.456080 1.438472 2.456975 3.724752 32 H 11.927229 13.250787 13.642162 12.773132 11.395626 33 H 11.045961 12.168916 12.156556 11.015764 9.766518 34 H 6.992627 8.273504 8.721569 8.003285 6.670788 35 H 8.112737 8.971805 8.841886 7.823147 6.825621 36 H 6.254462 7.317506 7.301006 6.214623 4.925056 37 H 2.915622 4.249234 5.284276 5.308969 4.310438 38 H 1.084783 2.134151 3.386607 3.872688 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873817 40 H 3.872266 3.405596 2.153278 1.084293 2.150941 41 H 3.392002 3.873124 3.395842 2.149643 1.083514 42 H 8.599166 9.712088 9.736583 8.651684 7.386020 43 H 8.464681 9.675885 9.927461 9.023931 7.714185 31 32 33 34 35 31 C 0.000000 32 H 15.057691 0.000000 33 H 13.447745 4.164685 0.000000 34 H 10.120236 5.568082 6.084489 0.000000 35 H 9.972375 8.027424 6.989933 4.185316 0.000000 36 H 8.620004 6.894578 4.867175 3.980558 5.076023 37 H 6.627159 9.741482 9.759457 4.971504 7.439499 38 H 4.588165 11.771710 11.254411 6.884212 8.489160 39 H 2.671706 14.061527 13.147339 9.060070 9.897340 40 H 2.672987 13.255541 11.202693 8.618518 7.983902 41 H 4.603757 10.770572 8.884776 6.262252 6.127304 42 H 11.043853 5.193270 2.569260 4.791077 6.209964 43 H 11.286507 4.795484 3.539422 4.764877 7.280180 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604121 2.256781 0.000000 39 H 8.317294 4.704464 2.463051 0.000000 40 H 6.537988 6.330741 4.956914 4.297225 0.000000 41 H 4.120719 4.780208 4.292872 4.957263 2.486895 42 H 2.494096 7.490630 8.827193 10.679321 8.919955 43 H 3.224988 6.962239 8.493851 10.543445 9.465226 41 42 43 41 H 0.000000 42 H 6.569631 0.000000 43 H 7.090167 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253062 0.0636596 0.0617089 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4342628479 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000117 0.000090 -0.000060 Rot= 1.000000 -0.000002 0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2119. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2853 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2119. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2872 1862. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000002023 -0.000000489 0.000000205 2 9 -0.000000954 -0.000002893 0.000000242 3 9 -0.000002391 0.000001222 -0.000000113 4 8 0.000001409 0.000000906 -0.000000036 5 1 0.000001456 0.000000805 -0.000000003 6 7 -0.000000742 0.000002291 -0.000000268 7 7 0.000000585 0.000001879 -0.000000466 8 7 0.000000206 0.000002045 -0.000000210 9 7 0.000000059 -0.000000182 -0.000000356 10 7 -0.000000257 -0.000001755 0.000000051 11 6 0.000000307 0.000001137 -0.000000115 12 6 -0.000000707 0.000002521 0.000000068 13 6 -0.000000211 0.000002253 -0.000000424 14 6 0.000000223 0.000001089 -0.000000529 15 6 -0.000000172 -0.000000043 0.000000078 16 6 -0.000000717 -0.000000906 0.000000082 17 6 -0.000000599 -0.000002041 0.000000537 18 6 -0.000001822 -0.000001324 0.000000035 19 6 -0.000002398 -0.000000879 0.000000064 20 6 -0.000001503 0.000000650 -0.000000546 21 6 -0.000000393 0.000000578 0.000000106 22 6 0.000000693 0.000000185 0.000000163 23 6 0.000002028 -0.000000588 0.000000018 24 6 0.000000979 -0.000000661 0.000000322 25 6 0.000000716 -0.000000649 0.000000269 26 6 0.000001540 -0.000001075 -0.000000082 27 6 0.000001127 -0.000001315 0.000000320 28 6 0.000000263 -0.000001539 -0.000000141 29 6 -0.000000633 -0.000000757 0.000000234 30 6 -0.000000388 -0.000001117 -0.000000158 31 6 -0.000000534 -0.000001080 0.000001003 32 1 0.000000803 0.000001392 -0.000000411 33 1 -0.000001532 0.000003046 -0.000000491 34 1 0.000000639 -0.000001260 0.000000160 35 1 -0.000002701 -0.000002116 0.000000231 36 1 -0.000000620 0.000001217 -0.000000184 37 1 0.000002501 -0.000001471 0.000000410 38 1 0.000002187 -0.000001556 0.000000302 39 1 0.000001686 -0.000001838 0.000000458 40 1 -0.000001412 -0.000000542 0.000000100 41 1 -0.000000830 -0.000000188 -0.000000144 42 1 -0.000000790 0.000002527 -0.000000372 43 1 0.000000877 0.000002520 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003046 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 0.000000707 RMS 0.000000137 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 22 77 DE= 1.06D-10 DEPred=-1.53D-10 R=-6.96D-01 Trust test=-6.96D-01 RLast= 3.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00008 0.00209 0.00263 0.00955 0.01071 Eigenvalues --- 0.01173 0.01616 0.01636 0.01707 0.01811 Eigenvalues --- 0.01834 0.01902 0.01981 0.02047 0.02091 Eigenvalues --- 0.02136 0.02146 0.02162 0.02190 0.02205 Eigenvalues --- 0.02217 0.02263 0.02297 0.02337 0.02479 Eigenvalues --- 0.02521 0.02545 0.02621 0.02653 0.03186 Eigenvalues --- 0.03340 0.03761 0.04856 0.05317 0.05630 Eigenvalues --- 0.05842 0.06212 0.06709 0.07282 0.07607 Eigenvalues --- 0.08210 0.08876 0.09037 0.09479 0.12063 Eigenvalues --- 0.13311 0.13960 0.15257 0.15795 0.15961 Eigenvalues --- 0.16001 0.16009 0.16025 0.16065 0.16096 Eigenvalues --- 0.16153 0.17162 0.17989 0.20200 0.21242 Eigenvalues --- 0.22007 0.22239 0.22333 0.22948 0.23730 Eigenvalues --- 0.23838 0.24278 0.24488 0.24635 0.24884 Eigenvalues --- 0.25149 0.25366 0.25977 0.26518 0.27971 Eigenvalues --- 0.29193 0.29826 0.30728 0.30836 0.32559 Eigenvalues --- 0.33312 0.33448 0.34274 0.34771 0.34906 Eigenvalues --- 0.35103 0.35231 0.35287 0.35390 0.35427 Eigenvalues --- 0.35444 0.35587 0.35644 0.35914 0.35940 Eigenvalues --- 0.36175 0.36699 0.37906 0.40015 0.42204 Eigenvalues --- 0.42492 0.43935 0.45801 0.46034 0.46462 Eigenvalues --- 0.46846 0.48136 0.48415 0.48765 0.49376 Eigenvalues --- 0.50694 0.51310 0.52233 0.53186 0.53867 Eigenvalues --- 0.55301 0.56377 0.56863 0.59843 0.61198 Eigenvalues --- 0.64358 0.67359 1.29431 Eigenvalue 1 is 8.00D-05 Eigenvector: D87 D88 D85 D86 D24 1 -0.34250 -0.33300 -0.33271 -0.32321 0.19883 D25 D23 D76 D75 D80 1 0.19853 0.19413 0.18789 0.18715 0.17318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.28759805D-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: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083390 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00004 -0.00004 3.29607 R2 3.24061 -0.00000 0.00000 0.00002 0.00002 3.24063 R3 2.53169 0.00000 -0.00000 0.00006 0.00006 2.53174 R4 2.55232 -0.00000 0.00000 -0.00008 -0.00008 2.55224 R5 1.84804 -0.00000 -0.00000 0.00006 0.00006 1.84810 R6 2.60754 -0.00000 0.00000 0.00001 0.00001 2.60755 R7 2.55914 0.00000 -0.00000 -0.00001 -0.00001 2.55913 R8 2.49440 0.00000 -0.00000 0.00003 0.00003 2.49443 R9 2.55240 0.00000 -0.00000 -0.00003 -0.00003 2.55237 R10 2.49678 -0.00000 0.00000 0.00001 0.00001 2.49679 R11 2.53751 -0.00000 0.00000 -0.00003 -0.00002 2.53749 R12 2.74751 -0.00000 0.00000 0.00003 0.00003 2.74754 R13 2.45627 -0.00000 0.00000 -0.00003 -0.00003 2.45624 R14 2.60270 -0.00000 -0.00000 0.00003 0.00003 2.60273 R15 2.18757 -0.00000 0.00000 -0.00001 -0.00001 2.18756 R16 2.04125 0.00000 -0.00000 0.00002 0.00001 2.04126 R17 2.04140 0.00000 -0.00000 0.00001 0.00001 2.04141 R18 2.86562 -0.00000 0.00000 -0.00006 -0.00006 2.86556 R19 2.05502 0.00000 -0.00000 0.00002 0.00001 2.05503 R20 2.06702 0.00000 -0.00000 0.00002 0.00001 2.06704 R21 2.93485 -0.00000 0.00001 -0.00009 -0.00008 2.93477 R22 2.78357 -0.00000 -0.00000 0.00004 0.00003 2.78360 R23 2.80729 0.00000 -0.00001 0.00007 0.00006 2.80735 R24 2.78883 0.00000 -0.00000 0.00010 0.00010 2.78894 R25 2.97408 -0.00000 0.00000 -0.00010 -0.00010 2.97397 R26 2.54350 -0.00000 0.00000 -0.00001 -0.00001 2.54349 R27 2.04633 0.00000 -0.00000 0.00001 0.00001 2.04633 R28 2.75343 0.00000 -0.00000 0.00000 -0.00000 2.75343 R29 2.53473 -0.00000 0.00000 -0.00007 -0.00006 2.53467 R30 2.05630 0.00000 -0.00000 0.00001 0.00001 2.05631 R31 2.50990 -0.00000 0.00000 -0.00005 -0.00005 2.50985 R32 2.79200 -0.00000 0.00000 -0.00001 -0.00001 2.79199 R33 2.05142 0.00000 -0.00000 0.00001 0.00001 2.05143 R34 2.58506 -0.00000 -0.00000 -0.00001 -0.00001 2.58505 R35 2.04090 0.00000 -0.00000 0.00002 0.00002 2.04092 R36 2.78733 -0.00000 -0.00000 0.00002 0.00002 2.78735 R37 2.64691 -0.00000 -0.00000 -0.00000 -0.00000 2.64691 R38 2.64597 -0.00000 0.00000 -0.00001 -0.00001 2.64596 R39 2.61852 0.00000 0.00000 -0.00002 -0.00002 2.61850 R40 2.04994 0.00000 -0.00000 0.00002 0.00002 2.04996 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 0.00000 -0.00000 0.00001 0.00001 2.04877 R43 2.64304 0.00000 0.00000 -0.00001 -0.00001 2.64303 R44 2.71832 0.00000 -0.00000 0.00005 0.00005 2.71836 R45 2.62074 0.00000 -0.00000 0.00001 0.00001 2.62075 R46 2.04902 0.00000 -0.00000 0.00001 0.00001 2.04903 R47 2.04754 0.00000 -0.00000 0.00001 0.00001 2.04755 A1 1.55200 -0.00000 0.00000 0.00003 0.00003 1.55203 A2 1.87155 -0.00000 -0.00000 -0.00012 -0.00012 1.87143 A3 1.79405 0.00000 -0.00000 0.00008 0.00007 1.79413 A4 1.79353 0.00000 -0.00000 0.00004 0.00004 1.79356 A5 1.91040 0.00000 -0.00000 0.00003 0.00003 1.91043 A6 2.09538 -0.00000 -0.00000 0.00014 0.00013 2.09552 A7 2.27738 -0.00000 0.00000 -0.00017 -0.00017 2.27721 A8 1.95015 0.00000 -0.00000 0.00004 0.00004 1.95019 A9 2.00083 -0.00000 0.00000 -0.00008 -0.00008 2.00075 A10 2.15785 0.00000 0.00000 -0.00002 -0.00001 2.15783 A11 2.12451 0.00000 -0.00000 0.00009 0.00009 2.12460 A12 1.92594 -0.00000 0.00000 -0.00007 -0.00007 1.92588 A13 2.21553 0.00000 0.00000 -0.00002 -0.00001 2.21552 A14 2.14166 0.00000 -0.00000 0.00008 0.00008 2.14174 A15 1.92721 -0.00000 0.00000 -0.00005 -0.00005 1.92716 A16 1.88665 0.00000 0.00000 -0.00008 -0.00007 1.88658 A17 1.90237 -0.00000 0.00000 0.00005 0.00005 1.90242 A18 1.95916 0.00000 0.00000 0.00005 0.00005 1.95922 A19 1.87443 0.00000 -0.00000 0.00002 0.00001 1.87444 A20 1.91352 -0.00000 -0.00000 0.00001 0.00001 1.91353 A21 1.97768 -0.00000 -0.00000 -0.00004 -0.00004 1.97764 A22 2.01262 -0.00000 -0.00000 -0.00000 -0.00000 2.01262 A23 1.99970 -0.00000 0.00000 -0.00007 -0.00007 1.99963 A24 2.11921 0.00000 0.00000 0.00004 0.00004 2.11925 A25 2.10516 0.00000 0.00000 0.00011 0.00011 2.10527 A26 2.03739 -0.00000 -0.00001 0.00005 0.00004 2.03743 A27 2.14523 0.00000 -0.00000 -0.00015 -0.00015 2.14508 A28 1.94333 -0.00000 0.00000 0.00001 0.00002 1.94335 A29 2.07770 -0.00000 0.00001 0.00001 0.00001 2.07772 A30 2.10537 0.00000 -0.00000 0.00004 0.00004 2.10541 A31 2.10141 -0.00000 0.00000 0.00001 0.00001 2.10142 A32 2.08413 0.00000 0.00000 -0.00004 -0.00003 2.08410 A33 2.09755 0.00000 -0.00000 0.00003 0.00003 2.09758 A34 2.11237 -0.00000 -0.00000 -0.00001 -0.00001 2.11236 A35 2.07479 0.00000 0.00000 0.00005 0.00005 2.07484 A36 2.07867 0.00000 -0.00000 -0.00001 -0.00001 2.07866 A37 2.00400 -0.00000 0.00001 -0.00013 -0.00013 2.00387 A38 2.06984 0.00000 -0.00000 0.00015 0.00014 2.06998 A39 2.18573 -0.00000 -0.00000 -0.00004 -0.00005 2.18568 A40 2.17565 0.00000 -0.00001 0.00026 0.00025 2.17590 A41 2.06414 0.00000 -0.00000 0.00005 0.00005 2.06419 A42 2.13883 -0.00000 -0.00000 0.00015 0.00015 2.13897 A43 2.06842 -0.00000 0.00001 -0.00021 -0.00020 2.06822 A44 2.18237 -0.00000 0.00000 -0.00007 -0.00007 2.18229 A45 2.03573 0.00000 -0.00000 -0.00002 -0.00002 2.03571 A46 2.13696 -0.00000 0.00000 -0.00008 -0.00008 2.13688 A47 1.93822 0.00000 -0.00000 0.00002 0.00002 1.93824 A48 1.94431 0.00000 -0.00000 0.00011 0.00011 1.94441 A49 1.99360 0.00000 0.00000 -0.00003 -0.00003 1.99356 A50 2.19265 -0.00000 0.00000 -0.00002 -0.00002 2.19263 A51 2.09688 0.00000 -0.00000 0.00005 0.00005 2.09693 A52 1.93317 0.00000 -0.00000 -0.00003 -0.00003 1.93314 A53 2.10219 -0.00000 0.00001 -0.00005 -0.00005 2.10214 A54 2.24781 -0.00000 -0.00000 0.00008 0.00008 2.24789 A55 1.99575 -0.00000 0.00000 -0.00002 -0.00001 1.99574 A56 2.07767 0.00000 0.00000 -0.00001 -0.00001 2.07766 A57 2.20974 0.00000 -0.00001 0.00003 0.00002 2.20976 A58 2.11805 0.00000 -0.00000 -0.00000 -0.00000 2.11804 A59 2.08656 -0.00000 -0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 -0.00000 0.00000 0.00000 0.00000 2.07858 A61 2.10707 0.00000 -0.00000 0.00000 -0.00000 2.10707 A62 2.09901 -0.00000 -0.00000 0.00003 0.00002 2.09903 A63 2.07706 -0.00000 0.00001 -0.00003 -0.00002 2.07704 A64 2.08837 0.00000 -0.00000 0.00000 -0.00000 2.08837 A65 2.10424 0.00000 0.00000 -0.00001 -0.00001 2.10424 A66 2.09055 -0.00000 0.00000 0.00001 0.00001 2.09056 A67 2.09722 -0.00000 0.00000 0.00000 0.00001 2.09723 A68 2.09173 0.00000 -0.00000 0.00001 0.00001 2.09173 A69 2.09423 0.00000 -0.00000 -0.00001 -0.00001 2.09422 A70 2.08972 0.00000 -0.00000 -0.00000 -0.00001 2.08971 A71 2.08990 -0.00000 0.00000 0.00001 0.00001 2.08992 A72 2.10356 0.00000 0.00000 -0.00001 -0.00001 2.10356 A73 2.10538 0.00000 -0.00000 -0.00000 -0.00000 2.10538 A74 2.07532 -0.00000 0.00000 0.00001 0.00001 2.07533 A75 2.10248 0.00000 0.00000 -0.00001 -0.00001 2.10247 A76 3.14093 -0.00000 0.00000 0.00006 0.00006 3.14099 A77 3.14171 0.00000 -0.00001 0.00005 0.00004 3.14176 D1 0.01120 0.00000 -0.00000 0.00003 0.00002 0.01122 D2 3.14074 0.00000 -0.00001 0.00002 0.00001 3.14076 D3 -0.01257 -0.00000 -0.00000 -0.00002 -0.00002 -0.01259 D4 3.12430 -0.00000 -0.00003 0.00016 0.00013 3.12442 D5 -0.87221 0.00000 -0.00001 -0.00046 -0.00046 -0.87268 D6 1.68097 0.00000 -0.00001 -0.00044 -0.00045 1.68052 D7 2.90135 0.00000 -0.00001 -0.00050 -0.00051 2.90084 D8 -0.00777 0.00000 -0.00000 0.00003 0.00003 -0.00774 D9 3.13390 -0.00000 0.00000 -0.00003 -0.00003 3.13388 D10 0.00722 -0.00000 0.00000 0.00001 0.00002 0.00723 D11 -3.12391 0.00000 -0.00000 0.00010 0.00010 -3.12381 D12 -0.00017 0.00000 -0.00000 0.00007 0.00007 -0.00010 D13 3.13386 0.00000 0.00000 0.00013 0.00013 3.13398 D14 0.00502 -0.00000 0.00000 -0.00007 -0.00006 0.00496 D15 -3.13665 0.00000 -0.00000 -0.00001 -0.00001 -3.13665 D16 -0.00471 -0.00000 0.00000 -0.00006 -0.00006 -0.00476 D17 3.12694 -0.00000 0.00000 -0.00014 -0.00014 3.12680 D18 -3.13769 0.00000 -0.00000 -0.00012 -0.00012 -3.13781 D19 -0.00604 -0.00000 0.00000 -0.00020 -0.00020 -0.00625 D20 -0.86290 0.00000 -0.00001 0.00059 0.00058 -0.86232 D21 -3.01220 0.00000 -0.00002 0.00061 0.00060 -3.01160 D22 1.19221 0.00000 -0.00001 0.00061 0.00060 1.19281 D23 2.26931 -0.00000 -0.00001 0.00066 0.00065 2.26996 D24 0.12001 0.00000 -0.00001 0.00068 0.00067 0.12068 D25 -1.95876 -0.00000 -0.00001 0.00068 0.00067 -1.95809 D26 -0.00648 -0.00000 0.00001 -0.00002 -0.00002 -0.00650 D27 -3.13675 -0.00000 0.00001 -0.00002 -0.00001 -3.13675 D28 -0.00363 -0.00000 -0.00001 0.00000 -0.00000 -0.00363 D29 -3.13754 0.00000 0.00001 -0.00006 -0.00005 -3.13759 D30 1.18935 -0.00000 0.00001 0.00009 0.00010 1.18945 D31 -1.32370 -0.00000 0.00002 0.00009 0.00011 -1.32359 D32 -2.62642 -0.00000 0.00002 0.00006 0.00008 -2.62634 D33 -2.98731 -0.00000 0.00002 -0.00001 0.00001 -2.98731 D34 0.78281 -0.00000 0.00002 -0.00001 0.00002 0.78283 D35 -0.51990 -0.00000 0.00002 -0.00004 -0.00002 -0.51992 D36 -0.88286 0.00000 0.00001 0.00005 0.00006 -0.88280 D37 2.88727 0.00000 0.00002 0.00005 0.00007 2.88734 D38 1.58456 -0.00000 0.00002 0.00002 0.00004 1.58460 D39 -0.04597 0.00000 -0.00001 -0.00009 -0.00010 -0.04607 D40 -2.56341 0.00000 -0.00000 0.00005 0.00005 -2.56336 D41 2.45547 -0.00000 -0.00001 -0.00011 -0.00012 2.45535 D42 -0.06198 -0.00000 -0.00001 0.00004 0.00003 -0.06194 D43 0.07343 -0.00000 0.00001 -0.00011 -0.00010 0.07333 D44 2.66087 -0.00000 0.00001 -0.00005 -0.00004 2.66083 D45 -2.38610 -0.00000 0.00000 -0.00009 -0.00009 -2.38619 D46 0.20133 0.00000 0.00000 -0.00003 -0.00003 0.20130 D47 -2.89081 -0.00000 0.00002 0.00004 0.00006 -2.89075 D48 0.26533 -0.00000 0.00002 0.00001 0.00004 0.26537 D49 -0.30397 0.00000 0.00002 -0.00015 -0.00014 -0.30411 D50 2.85216 -0.00000 0.00002 -0.00018 -0.00016 2.85200 D51 2.26906 0.00000 0.00003 -0.00004 -0.00001 2.26905 D52 -0.85798 -0.00000 0.00003 -0.00006 -0.00004 -0.85802 D53 0.10419 -0.00000 -0.00003 -0.00008 -0.00012 0.10408 D54 3.08564 -0.00000 -0.00002 -0.00012 -0.00015 3.08549 D55 -2.44257 -0.00000 -0.00002 0.00005 0.00002 -2.44255 D56 0.53888 -0.00000 -0.00002 0.00000 -0.00001 0.53887 D57 1.27784 0.00000 -0.00004 -0.00006 -0.00010 1.27774 D58 -2.02390 0.00000 -0.00003 -0.00010 -0.00013 -2.02403 D59 -0.19089 0.00000 -0.00002 0.00015 0.00013 -0.19076 D60 -2.54821 0.00000 -0.00001 0.00003 0.00002 -2.54819 D61 2.32854 0.00000 -0.00000 0.00026 0.00026 2.32880 D62 -0.02878 -0.00000 0.00000 0.00015 0.00015 -0.02863 D63 3.13831 -0.00000 -0.00000 -0.00013 -0.00013 3.13818 D64 -0.20460 0.00000 -0.00001 0.00006 0.00005 -0.20455 D65 -0.01794 -0.00000 -0.00000 -0.00010 -0.00010 -0.01805 D66 2.92233 0.00000 -0.00001 0.00008 0.00007 2.92241 D67 -2.82167 0.00000 -0.00001 0.00025 0.00024 -2.82143 D68 0.53947 0.00000 -0.00001 0.00040 0.00038 0.53986 D69 0.51686 -0.00000 -0.00000 0.00008 0.00008 0.51694 D70 -2.40518 -0.00000 -0.00000 0.00022 0.00022 -2.40496 D71 -0.28359 0.00000 0.00000 -0.00019 -0.00019 -0.28378 D72 2.62169 0.00000 0.00000 -0.00032 -0.00032 2.62137 D73 2.71972 0.00000 0.00002 0.00010 0.00012 2.71983 D74 -0.25448 -0.00000 0.00001 0.00016 0.00017 -0.25432 D75 -0.14573 -0.00000 -0.00001 0.00060 0.00060 -0.14513 D76 2.98316 0.00000 -0.00001 0.00060 0.00059 2.98374 D77 1.17052 -0.00000 0.00000 0.00050 0.00050 1.17102 D78 -1.98378 -0.00000 -0.00001 0.00050 0.00049 -1.98329 D79 -2.75771 -0.00000 -0.00001 0.00058 0.00057 -2.75713 D80 0.37118 0.00000 -0.00001 0.00058 0.00056 0.37174 D81 0.01200 0.00000 0.00000 0.00002 0.00002 0.01202 D82 -3.13796 0.00000 -0.00001 0.00008 0.00007 -3.13789 D83 -3.12436 -0.00000 0.00004 -0.00018 -0.00014 -3.12451 D84 0.00886 -0.00000 0.00002 -0.00012 -0.00009 0.00877 D85 -3.00607 -0.00000 0.00032 -0.00165 -0.00133 -3.00740 D86 0.13620 -0.00000 0.00032 -0.00163 -0.00131 0.13489 D87 0.14425 -0.00000 0.00034 -0.00172 -0.00139 0.14286 D88 -2.99667 -0.00000 0.00033 -0.00170 -0.00137 -2.99803 D89 -3.13338 0.00000 0.00001 -0.00007 -0.00006 -3.13344 D90 0.01862 -0.00000 0.00004 -0.00019 -0.00015 0.01847 D91 0.00754 0.00000 0.00002 -0.00009 -0.00008 0.00746 D92 -3.12365 -0.00000 0.00004 -0.00021 -0.00017 -3.12382 D93 3.13487 0.00000 -0.00001 0.00006 0.00005 3.13492 D94 -0.00555 -0.00000 -0.00001 0.00005 0.00004 -0.00551 D95 -0.00606 0.00000 -0.00001 0.00009 0.00007 -0.00599 D96 3.13671 -0.00000 -0.00001 0.00007 0.00006 3.13677 D97 -0.00385 -0.00000 -0.00001 0.00005 0.00004 -0.00381 D98 -3.14043 -0.00000 0.00001 -0.00003 -0.00002 -3.14045 D99 3.12747 -0.00000 -0.00003 0.00016 0.00013 3.12760 D100 -0.00911 0.00000 -0.00002 0.00009 0.00007 -0.00904 D101 -0.00139 0.00000 -0.00000 0.00001 0.00001 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00001 -0.00001 -3.14003 D103 3.13523 0.00000 -0.00002 0.00008 0.00007 3.13530 D104 -0.00341 0.00000 -0.00001 0.00006 0.00005 -0.00336 D105 0.00283 0.00000 0.00000 -0.00002 -0.00002 0.00282 D106 -3.13999 0.00000 0.00000 -0.00002 -0.00002 -3.14001 D107 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 -0.00000 0.00000 0.00000 -0.00136 D109 0.00094 -0.00000 0.00001 -0.00003 -0.00002 0.00091 D110 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D111 -3.13941 -0.00000 0.00001 -0.00003 -0.00002 -3.13944 D112 0.00099 0.00000 0.00000 -0.00002 -0.00002 0.00097 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004371 0.000006 NO RMS Displacement 0.000834 0.000004 NO Predicted change in Energy=-1.110212D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.579830 5.333254 7.261788 2 9 0 -1.127483 7.968029 3.818168 3 9 0 3.875603 9.622128 3.827450 4 8 0 3.099580 5.642129 4.899447 5 1 0 3.278821 5.389335 3.971873 6 7 0 5.298755 7.394402 0.961682 7 7 0 4.423341 5.993936 2.492570 8 7 0 4.968815 7.070976 3.098134 9 7 0 2.035629 7.549798 8.474706 10 7 0 -0.330208 9.374292 15.481529 11 6 0 4.643287 6.236212 1.212486 12 6 0 5.481514 7.894374 2.169578 13 6 0 4.924700 7.192502 4.546310 14 6 0 3.517287 6.948000 5.055082 15 6 0 2.405591 8.022617 4.909532 16 6 0 1.045859 7.534878 4.562826 17 6 0 0.101585 8.394743 4.137877 18 6 0 0.338433 9.826792 4.264933 19 6 0 1.627502 10.191942 4.201482 20 6 0 2.655436 9.363313 4.345425 21 6 0 3.040527 7.600947 6.286402 22 6 0 2.258108 6.937758 7.349828 23 6 0 0.954307 5.545827 8.844289 24 6 0 1.297228 6.773673 9.340360 25 6 0 0.947025 7.315608 10.666744 26 6 0 0.338378 6.516604 11.642990 27 6 0 0.006200 7.041772 12.881492 28 6 0 0.285898 8.384195 13.162077 29 6 0 0.898996 9.190711 12.197808 30 6 0 1.225884 8.655879 10.960706 31 6 0 -0.055421 8.933172 14.447144 32 1 0 4.318800 5.553221 0.441097 33 1 0 5.959312 8.830509 2.419265 34 1 0 0.815820 6.481941 4.667783 35 1 0 -0.477954 10.461820 4.603060 36 1 0 3.662365 8.394743 6.688484 37 1 0 0.372758 4.765308 9.312269 38 1 0 0.128797 5.471511 11.441424 39 1 0 -0.463880 6.420658 13.635583 40 1 0 1.113909 10.229381 12.422940 41 1 0 1.700874 9.270007 10.204901 42 1 0 5.293586 8.179924 4.813754 43 1 0 5.569604 6.427179 4.987720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111762 0.000000 3 F 5.954804 5.269440 0.000000 4 O 2.825897 4.944394 4.194256 0.000000 5 H 3.703141 5.107720 4.277095 0.977970 0.000000 6 N 7.600662 7.055855 3.898815 4.838680 4.142666 7 N 5.591734 6.038700 3.904575 2.769327 1.965657 8 N 5.642775 6.203870 2.869738 2.963170 2.539176 9 N 2.567487 5.644780 5.410827 4.189710 5.146710 10 N 9.356409 11.774856 12.392249 11.733412 12.703431 11 C 6.840625 6.564339 4.346470 4.040996 3.192677 12 C 6.907465 6.811910 2.883163 4.265959 3.791483 13 C 4.692417 6.144961 2.742344 2.420625 2.508048 14 C 3.351223 4.913685 2.964192 1.379855 1.913020 15 C 3.667105 3.698198 2.426989 2.479606 2.928465 16 C 3.523730 2.337852 3.592331 2.813109 3.152570 17 C 4.617006 1.339742 3.980710 4.140634 4.376627 18 C 5.542030 2.409048 3.569993 5.053509 5.331303 19 C 5.742351 3.561273 2.349158 4.832698 5.083759 20 C 5.089546 4.066361 1.350589 3.788326 4.039882 21 C 2.868353 4.857905 3.290740 2.400854 3.210149 22 C 1.744203 4.999631 4.714794 2.896739 3.853576 23 C 1.714869 5.955065 7.093579 4.491464 5.400767 24 C 2.544629 6.148197 6.719665 4.924487 5.887593 25 C 3.990476 7.185558 7.789259 6.379321 7.346366 26 C 4.704939 8.092171 9.123536 7.339231 8.292344 27 C 6.080824 9.180797 10.178712 8.674159 9.634412 28 C 6.767268 9.459359 10.077386 9.149141 10.118627 29 C 6.301414 8.707465 8.894335 8.408394 9.369100 30 C 4.984688 7.551644 7.670593 7.023695 7.983022 31 C 8.201390 10.726413 11.344845 10.580336 11.550205 32 H 7.353377 6.848204 5.312232 4.622909 3.684399 33 H 7.406799 7.274851 2.636567 4.949256 4.630043 34 H 2.938036 2.589736 4.464214 2.444281 2.782885 35 H 6.132332 2.693870 4.501123 6.009660 6.343647 36 H 3.746778 5.600307 3.120490 3.330805 4.069343 37 H 2.446233 6.534010 8.120459 5.260928 6.111827 38 H 4.426508 8.119414 9.446628 7.186942 8.107009 39 H 6.781185 9.960741 11.192855 9.467018 10.414352 40 H 7.129280 9.174947 9.048654 9.032647 9.976643 41 H 4.916767 7.105288 6.747245 6.577668 7.510005 42 H 5.280946 6.501248 2.250205 3.355803 3.543364 43 H 4.720842 6.970871 3.797837 2.593282 2.712333 6 7 8 9 10 6 N 0.000000 7 N 2.251949 0.000000 8 N 2.185839 1.350654 0.000000 9 N 8.192538 6.626298 6.143320 0.000000 10 N 15.698126 14.238543 13.665043 7.617187 0.000000 11 C 1.354232 1.321245 2.087694 7.827211 15.433367 12 C 1.319994 2.199027 1.342781 7.193574 14.600491 13 C 3.609742 2.430179 1.453936 4.889446 12.326934 14 C 4.486516 2.880563 2.439612 3.775089 11.375452 15 C 4.934630 3.745473 3.279772 3.615369 11.003579 16 C 5.574504 4.250629 4.213088 4.035179 11.157737 17 C 6.172477 5.210421 5.150083 4.823125 11.394051 18 C 6.436830 5.875247 5.513291 5.078126 11.245616 19 C 5.639205 5.325444 4.703422 5.040628 11.477833 20 C 4.723713 4.232170 3.487444 4.552358 11.529398 21 C 5.787478 4.346012 3.763538 2.408550 9.952737 22 C 7.089603 5.401111 5.044065 1.299784 8.874719 23 C 9.188414 7.251161 7.173608 2.306891 7.769175 24 C 9.305900 7.567880 7.248057 1.377303 6.864818 25 C 10.636353 8.980463 8.574293 2.458645 5.389959 26 C 11.809581 10.034455 9.734621 3.739809 4.831954 27 C 13.046737 11.337495 10.970073 4.878159 3.509133 28 C 13.227171 11.690601 11.177531 5.072398 2.596101 29 C 12.199801 10.808887 10.191211 4.224455 3.511050 30 C 10.870147 9.434989 8.851073 2.838891 4.834809 31 C 14.590843 13.100010 12.550329 6.477362 1.157605 32 H 2.149713 2.100880 3.128249 8.587086 16.199644 33 H 2.150183 3.226565 2.130235 7.328292 14.507808 34 H 5.887654 4.240744 4.478630 4.137742 11.252386 35 H 7.485923 6.959802 6.590138 5.457803 10.933693 36 H 6.039430 4.893736 4.043487 2.559452 9.706586 37 H 10.045391 8.026521 8.065687 3.349631 7.732831 38 H 11.842761 9.939720 9.777247 4.093495 5.636031 39 H 13.956501 12.175129 11.873286 5.844412 3.485590 40 H 12.526391 11.291748 10.572976 4.859864 3.488785 41 H 10.094540 8.810478 8.125351 2.462673 5.654996 42 H 3.931353 3.305113 2.068477 4.941044 12.118375 43 H 4.149441 2.779819 2.084696 5.090022 12.394083 11 12 13 14 15 11 C 0.000000 12 C 2.090012 0.000000 13 C 3.479665 2.539985 0.000000 14 C 4.066948 3.616621 1.516391 0.000000 15 C 4.676182 4.121298 2.677112 1.553014 0.000000 16 C 5.084565 5.052911 3.893957 2.587411 1.485586 17 C 5.817579 5.750496 4.987448 3.821171 2.458124 18 C 6.382904 5.880139 5.296461 4.360836 2.818457 19 C 5.803176 4.925532 4.470689 3.850075 2.410960 20 C 4.852382 3.857306 3.146797 2.660852 1.475841 21 C 5.493265 4.795076 2.597086 1.473020 1.573759 22 C 6.621799 6.175796 3.877541 2.617536 2.674643 23 C 8.504682 8.400181 6.078501 4.784667 4.870628 24 C 8.806095 8.377610 6.026349 4.829354 4.735036 25 C 10.208352 9.648751 7.300464 6.183214 5.981034 26 C 11.287439 10.867182 8.476677 7.327489 7.202840 27 C 12.582416 12.060311 9.679340 8.578416 8.382796 28 C 12.899356 12.168377 9.857487 8.844653 8.528090 29 C 11.976063 11.101593 8.873813 7.931188 7.533475 30 C 10.609488 9.796643 7.547661 6.560775 6.197535 31 C 14.300616 13.508345 11.218647 10.242849 9.892003 32 H 1.080189 3.133774 4.461740 4.886378 5.452082 33 H 3.149383 1.080270 2.877118 4.056458 4.413961 34 H 5.162263 5.477654 4.171636 2.768597 2.226993 35 H 7.455122 6.930286 6.315087 5.339775 3.789257 36 H 5.967245 4.896957 2.761844 2.186804 2.209666 37 H 9.274020 9.322471 7.023233 5.725019 5.841794 38 H 11.206987 10.976748 8.573511 7.378838 7.372757 39 H 13.433187 12.999570 10.594688 9.473794 9.324382 40 H 12.412742 11.386820 9.262076 8.415997 7.936595 41 H 9.936057 8.986213 6.835842 5.933945 5.485758 42 H 4.143675 2.666182 1.087477 2.175113 2.893862 43 H 3.891905 3.178419 1.093829 2.118442 3.544363 16 17 18 19 20 16 C 0.000000 17 C 1.345958 0.000000 18 C 2.417036 1.457053 0.000000 19 C 2.743878 2.358472 1.341290 0.000000 20 C 2.445644 2.739226 2.364275 1.328154 0.000000 21 C 2.637002 3.726077 4.042528 3.613417 2.649834 22 C 3.097334 4.134008 4.642009 4.571593 3.881704 23 C 4.721825 5.567204 6.298925 6.602668 6.140587 24 C 4.844322 5.578822 6.000066 6.180753 5.787948 25 C 6.108655 6.671237 6.903595 7.108865 6.860820 26 C 7.187916 7.740168 8.086599 8.399166 8.168658 27 C 8.397871 8.848187 9.061556 9.375220 9.234308 28 C 8.674445 9.026088 9.013491 9.239053 9.181870 29 C 7.813853 8.138299 7.978054 8.091626 8.048279 30 C 6.497840 6.919771 6.855070 6.943191 6.804854 31 C 10.043295 10.324511 10.228934 10.458982 10.467975 32 H 5.623856 6.286918 6.980577 6.549909 5.703275 33 H 5.515027 6.120170 5.999445 4.877947 3.861290 34 H 1.082872 2.109442 3.402678 3.826274 3.433716 35 H 3.300092 2.196603 1.088153 2.160334 3.330349 36 H 3.479065 4.380039 4.355787 3.681815 2.727995 37 H 5.539024 6.326188 7.148104 7.559291 7.142955 38 H 7.239724 7.866882 8.397289 8.771850 8.478399 39 H 9.264757 9.717159 10.002727 10.372980 10.232126 40 H 8.309414 8.545932 8.204664 8.237569 8.268774 41 H 5.939085 6.335029 6.119598 6.074239 5.937454 42 H 4.303747 5.240213 5.250421 4.226496 2.929091 43 H 4.676730 5.873055 6.280521 5.507429 4.186383 21 22 23 24 25 21 C 0.000000 22 C 1.477456 0.000000 23 C 3.888267 2.422969 0.000000 24 C 3.612497 2.216401 1.367950 0.000000 25 C 4.863288 3.586592 2.540378 1.475002 0.000000 26 C 6.096757 4.721649 3.025641 2.507505 1.400683 27 C 7.281142 5.973375 4.408601 3.778656 2.421827 28 C 7.448246 6.305872 5.210220 4.268734 2.793860 29 C 6.485232 5.515967 4.953214 3.763731 2.421255 30 C 5.123957 4.129875 3.771657 2.484615 1.400179 31 C 8.829350 7.726964 6.624623 5.707217 4.232355 32 H 6.324140 7.341250 9.051712 9.477145 10.910487 33 H 4.998586 6.449176 8.781807 8.594600 9.769281 34 H 2.970088 3.079176 4.282369 4.706361 6.058032 35 H 4.837142 5.239254 6.648787 6.260648 6.978358 36 H 1.085571 2.128878 4.483012 3.905662 4.936007 37 H 4.930893 3.482133 1.080006 2.211100 2.944217 38 H 6.291815 4.839938 2.726188 2.734105 2.161092 39 H 8.227054 6.869303 5.072779 4.655648 3.406698 40 H 6.948210 6.154708 5.896430 4.634417 3.406192 41 H 4.464870 3.728450 4.034618 2.672460 2.145056 42 H 2.753213 4.145936 6.481745 6.199886 7.341467 43 H 3.075798 4.099543 6.078722 6.108906 7.376236 26 27 28 29 30 26 C 0.000000 27 C 1.385652 0.000000 28 C 2.407961 1.399663 0.000000 29 C 2.788004 2.425376 1.398632 0.000000 30 C 2.414472 2.789693 2.409028 1.386839 0.000000 31 C 3.722654 2.456105 1.438496 2.456979 3.724766 32 H 11.927039 13.250574 13.641922 12.772887 11.395384 33 H 11.046544 12.169523 12.157089 11.016190 9.766885 34 H 6.991614 8.272479 8.720803 8.002852 6.670460 35 H 8.111211 8.970148 8.840632 7.822526 6.825259 36 H 6.254873 7.317884 7.301236 6.214695 4.925091 37 H 2.915558 4.249236 5.284402 5.309186 4.310651 38 H 1.084791 2.134138 3.386600 3.872697 3.402189 39 H 2.150175 1.084164 2.154496 3.405558 3.873820 40 H 3.872271 3.405604 2.153285 1.084300 2.150947 41 H 3.392009 3.873124 3.395837 2.149645 1.083518 42 H 8.599953 9.712890 9.737205 8.652073 7.386322 43 H 8.465597 9.676819 9.928120 9.024248 7.714374 31 32 33 34 35 31 C 0.000000 32 H 15.057463 0.000000 33 H 13.448323 4.164737 0.000000 34 H 10.119461 5.567608 6.084990 0.000000 35 H 9.971022 8.026526 6.990602 4.185388 0.000000 36 H 8.620246 6.894562 4.867451 3.980560 5.075828 37 H 6.627319 9.741136 9.759555 4.971355 7.439798 38 H 4.588178 11.771576 11.255093 6.882963 8.487318 39 H 2.671740 14.061327 13.148025 9.058853 9.895335 40 H 2.672993 13.255276 11.203047 8.618272 7.983644 41 H 4.603765 10.770325 8.885020 6.262292 6.127669 42 H 11.044521 5.193255 2.569052 4.791121 6.209840 43 H 11.287232 4.795841 3.539043 4.764852 7.280058 36 37 38 39 40 36 H 0.000000 37 H 5.556848 0.000000 38 H 6.604683 2.256445 0.000000 39 H 8.317758 4.704381 2.463023 0.000000 40 H 6.537928 6.331008 4.956929 4.297242 0.000000 41 H 4.120525 4.780481 4.292900 4.957270 2.486890 42 H 2.494322 7.490713 8.828169 10.680267 8.920184 43 H 3.225130 6.962093 8.495056 10.544596 9.465328 41 42 43 41 H 0.000000 42 H 6.569652 0.000000 43 H 7.089973 1.782853 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253530 0.0636613 0.0617102 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4692015874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.001743 -0.001146 0.000776 Rot= 1.000000 0.000024 -0.000002 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2234 2150. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1852 690. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262767 A.U. after 7 cycles NFock= 7 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 -0.000014251 -0.000018811 -0.000001505 2 9 0.000019183 0.000008027 0.000012930 3 9 0.000010494 0.000014711 -0.000016581 4 8 0.000010855 -0.000009299 -0.000040254 5 1 -0.000004425 -0.000003650 0.000022738 6 7 0.000009712 0.000022739 -0.000016132 7 7 0.000002325 -0.000022320 0.000010581 8 7 0.000005451 0.000020879 0.000015285 9 7 0.000001503 0.000009993 0.000020325 10 7 -0.000006335 0.000003079 0.000014932 11 6 0.000008179 0.000030898 0.000017464 12 6 -0.000012439 -0.000026459 -0.000040454 13 6 0.000006492 -0.000003204 -0.000005246 14 6 -0.000019419 -0.000009640 0.000022426 15 6 0.000001622 0.000021139 -0.000018465 16 6 0.000013878 0.000002598 0.000003728 17 6 -0.000026067 -0.000021723 -0.000017753 18 6 -0.000007045 0.000001725 0.000001229 19 6 0.000014954 0.000034381 -0.000003939 20 6 -0.000042992 -0.000036790 0.000028867 21 6 0.000018039 0.000008863 -0.000005966 22 6 -0.000001871 -0.000007224 0.000008653 23 6 0.000009669 -0.000008692 -0.000011300 24 6 0.000001448 0.000011706 0.000000807 25 6 0.000001367 -0.000004118 -0.000012348 26 6 0.000001571 -0.000008400 -0.000001017 27 6 -0.000003104 -0.000004467 0.000006552 28 6 -0.000005469 0.000006154 0.000019174 29 6 0.000001547 0.000002506 -0.000005035 30 6 0.000000514 0.000005832 0.000004099 31 6 0.000010751 -0.000011677 -0.000028475 32 1 0.000000692 0.000001969 0.000009330 33 1 -0.000000831 -0.000003793 0.000003087 34 1 -0.000001020 0.000001052 -0.000000273 35 1 -0.000003253 -0.000012147 -0.000002365 36 1 -0.000006171 -0.000000371 0.000004606 37 1 0.000006877 0.000006790 -0.000000931 38 1 0.000004402 0.000005155 0.000001322 39 1 0.000003804 0.000001522 -0.000001796 40 1 -0.000002935 -0.000005243 -0.000000002 41 1 -0.000002504 -0.000003773 0.000001504 42 1 -0.000002988 -0.000004648 0.000004170 43 1 -0.000002209 0.000004732 -0.000003969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042992 RMS 0.000013503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027417 RMS 0.000007754 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 DE= 4.67D-08 DEPred=-1.11D-09 R=-4.21D+01 Trust test=-4.21D+01 RLast= 3.70D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00174 0.00302 0.01045 0.01091 Eigenvalues --- 0.01331 0.01618 0.01658 0.01707 0.01813 Eigenvalues --- 0.01867 0.01920 0.01998 0.02048 0.02091 Eigenvalues --- 0.02136 0.02146 0.02162 0.02190 0.02205 Eigenvalues --- 0.02217 0.02268 0.02297 0.02375 0.02496 Eigenvalues --- 0.02523 0.02550 0.02621 0.02649 0.03287 Eigenvalues --- 0.03392 0.04143 0.04828 0.05407 0.05813 Eigenvalues --- 0.05972 0.06393 0.06755 0.07293 0.07612 Eigenvalues --- 0.08260 0.08940 0.09218 0.10701 0.12439 Eigenvalues --- 0.13295 0.14501 0.15422 0.15822 0.15973 Eigenvalues --- 0.16001 0.16009 0.16025 0.16079 0.16136 Eigenvalues --- 0.16159 0.17185 0.18225 0.20483 0.21602 Eigenvalues --- 0.22010 0.22285 0.22617 0.22968 0.23808 Eigenvalues --- 0.23825 0.24272 0.24551 0.24701 0.25020 Eigenvalues --- 0.25252 0.25487 0.25986 0.27437 0.28333 Eigenvalues --- 0.29236 0.29896 0.30748 0.31410 0.32698 Eigenvalues --- 0.33299 0.33463 0.34291 0.34792 0.34957 Eigenvalues --- 0.35113 0.35217 0.35283 0.35392 0.35437 Eigenvalues --- 0.35465 0.35586 0.35642 0.35912 0.35974 Eigenvalues --- 0.36185 0.37100 0.37939 0.40147 0.42217 Eigenvalues --- 0.42500 0.43625 0.45798 0.45990 0.46363 Eigenvalues --- 0.46946 0.48232 0.48657 0.49192 0.49283 Eigenvalues --- 0.51001 0.51275 0.52120 0.53139 0.53939 Eigenvalues --- 0.55279 0.56105 0.57046 0.59839 0.61299 Eigenvalues --- 0.64472 0.67816 1.29668 Eigenvalue 1 is 4.11D-05 Eigenvector: D87 D88 D85 D86 D57 1 -0.32333 -0.32058 -0.30662 -0.30387 0.25656 D53 D58 D54 D51 D47 1 0.24265 0.21382 0.19991 -0.19071 -0.17608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.59326136D-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: 0.10151 -0.41741 1.31590 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062513 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29607 0.00001 0.00003 0.00001 0.00004 3.29611 R2 3.24063 -0.00000 -0.00002 -0.00000 -0.00002 3.24061 R3 2.53174 -0.00002 -0.00005 -0.00001 -0.00006 2.53169 R4 2.55224 0.00002 0.00007 0.00001 0.00008 2.55232 R5 1.84810 -0.00002 -0.00005 -0.00001 -0.00006 1.84804 R6 2.60755 0.00001 -0.00001 0.00000 -0.00001 2.60754 R7 2.55913 -0.00000 0.00001 0.00000 0.00001 2.55914 R8 2.49443 -0.00002 -0.00003 -0.00000 -0.00003 2.49440 R9 2.55237 -0.00001 0.00003 0.00000 0.00003 2.55239 R10 2.49679 0.00000 -0.00001 -0.00000 -0.00001 2.49678 R11 2.53749 0.00001 0.00002 0.00000 0.00002 2.53751 R12 2.74754 -0.00000 -0.00003 -0.00000 -0.00003 2.74751 R13 2.45624 0.00001 0.00002 0.00000 0.00003 2.45626 R14 2.60273 -0.00001 -0.00002 -0.00000 -0.00003 2.60270 R15 2.18756 0.00002 0.00001 0.00000 0.00001 2.18757 R16 2.04126 -0.00001 -0.00001 -0.00000 -0.00001 2.04125 R17 2.04141 -0.00000 -0.00001 -0.00000 -0.00001 2.04140 R18 2.86556 0.00001 0.00005 0.00001 0.00006 2.86562 R19 2.05503 -0.00001 -0.00001 -0.00000 -0.00001 2.05502 R20 2.06704 -0.00000 -0.00001 -0.00000 -0.00001 2.06702 R21 2.93477 0.00001 0.00007 0.00001 0.00007 2.93484 R22 2.78360 0.00000 -0.00003 -0.00000 -0.00003 2.78357 R23 2.80735 -0.00001 -0.00005 -0.00001 -0.00006 2.80729 R24 2.78894 -0.00001 -0.00009 -0.00001 -0.00010 2.78884 R25 2.97397 0.00001 0.00009 0.00001 0.00010 2.97408 R26 2.54349 -0.00000 0.00001 0.00000 0.00001 2.54350 R27 2.04633 -0.00000 -0.00001 -0.00000 -0.00001 2.04633 R28 2.75343 0.00000 0.00001 -0.00000 0.00000 2.75344 R29 2.53467 0.00001 0.00005 0.00001 0.00006 2.53473 R30 2.05631 -0.00001 -0.00001 -0.00000 -0.00001 2.05630 R31 2.50985 0.00001 0.00004 0.00001 0.00005 2.50990 R32 2.79199 0.00001 0.00001 0.00000 0.00001 2.79200 R33 2.05143 -0.00000 -0.00001 -0.00000 -0.00001 2.05142 R34 2.58505 0.00001 0.00001 0.00000 0.00001 2.58506 R35 2.04092 -0.00001 -0.00002 -0.00000 -0.00002 2.04090 R36 2.78735 -0.00000 -0.00002 -0.00000 -0.00002 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00001 0.00000 0.00001 2.64597 R39 2.61850 0.00001 0.00001 0.00000 0.00001 2.61852 R40 2.04996 -0.00001 -0.00001 -0.00000 -0.00002 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04877 -0.00000 -0.00001 -0.00000 -0.00001 2.04876 R43 2.64303 0.00000 0.00001 0.00000 0.00001 2.64304 R44 2.71836 -0.00002 -0.00004 -0.00001 -0.00005 2.71832 R45 2.62075 -0.00000 -0.00001 -0.00000 -0.00001 2.62074 R46 2.04903 -0.00000 -0.00001 -0.00000 -0.00001 2.04902 R47 2.04755 -0.00000 -0.00001 -0.00000 -0.00001 2.04754 A1 1.55203 -0.00001 -0.00003 -0.00000 -0.00004 1.55200 A2 1.87143 0.00002 0.00011 0.00000 0.00011 1.87154 A3 1.79413 -0.00003 -0.00007 -0.00001 -0.00008 1.79405 A4 1.79356 -0.00002 -0.00003 -0.00001 -0.00004 1.79352 A5 1.91043 -0.00001 -0.00003 -0.00000 -0.00003 1.91040 A6 2.09552 -0.00002 -0.00012 -0.00001 -0.00013 2.09539 A7 2.27721 0.00002 0.00015 0.00001 0.00016 2.27737 A8 1.95019 -0.00001 -0.00003 -0.00000 -0.00003 1.95016 A9 2.00075 0.00003 0.00007 0.00001 0.00008 2.00083 A10 2.15783 -0.00001 0.00001 0.00000 0.00001 2.15785 A11 2.12460 -0.00002 -0.00008 -0.00001 -0.00009 2.12451 A12 1.92588 0.00002 0.00006 0.00001 0.00007 1.92594 A13 2.21552 -0.00001 0.00001 0.00000 0.00001 2.21553 A14 2.14174 -0.00002 -0.00007 -0.00001 -0.00008 2.14166 A15 1.92716 0.00001 0.00005 0.00000 0.00005 1.92721 A16 1.88658 0.00000 0.00007 0.00000 0.00007 1.88665 A17 1.90242 -0.00001 -0.00005 0.00000 -0.00004 1.90237 A18 1.95922 -0.00001 -0.00005 -0.00001 -0.00006 1.95916 A19 1.87444 -0.00000 -0.00001 0.00000 -0.00001 1.87444 A20 1.91353 0.00000 -0.00001 -0.00000 -0.00001 1.91352 A21 1.97764 -0.00001 0.00004 0.00000 0.00004 1.97768 A22 2.01262 0.00000 0.00001 0.00000 0.00001 2.01263 A23 1.99963 0.00001 0.00006 0.00001 0.00007 1.99970 A24 2.11925 0.00000 -0.00004 -0.00001 -0.00005 2.11921 A25 2.10527 -0.00001 -0.00011 -0.00001 -0.00012 2.10516 A26 2.03743 -0.00001 -0.00003 -0.00000 -0.00004 2.03739 A27 2.14508 0.00001 0.00014 0.00002 0.00016 2.14524 A28 1.94335 -0.00001 -0.00002 -0.00000 -0.00002 1.94333 A29 2.07772 0.00001 -0.00002 -0.00001 -0.00002 2.07769 A30 2.10541 -0.00000 -0.00003 -0.00000 -0.00004 2.10538 A31 2.10142 0.00001 -0.00001 -0.00000 -0.00001 2.10141 A32 2.08410 -0.00000 0.00003 0.00000 0.00003 2.08413 A33 2.09758 -0.00001 -0.00002 -0.00000 -0.00003 2.09755 A34 2.11236 0.00000 0.00001 0.00000 0.00002 2.11237 A35 2.07484 -0.00000 -0.00005 -0.00001 -0.00005 2.07479 A36 2.07866 -0.00000 0.00001 -0.00000 0.00001 2.07867 A37 2.00387 0.00000 0.00011 0.00002 0.00013 2.00400 A38 2.06998 -0.00001 -0.00013 -0.00002 -0.00014 2.06984 A39 2.18568 0.00001 0.00004 0.00000 0.00005 2.18573 A40 2.17590 -0.00002 -0.00022 -0.00003 -0.00025 2.17565 A41 2.06419 0.00001 -0.00004 -0.00000 -0.00004 2.06415 A42 2.13897 -0.00003 -0.00013 -0.00002 -0.00015 2.13883 A43 2.06822 0.00002 0.00017 0.00002 0.00019 2.06842 A44 2.18229 -0.00000 0.00006 0.00001 0.00008 2.18237 A45 2.03571 0.00001 0.00002 0.00000 0.00003 2.03573 A46 2.13688 0.00000 0.00007 -0.00001 0.00006 2.13694 A47 1.93824 0.00000 -0.00002 -0.00000 -0.00002 1.93822 A48 1.94441 -0.00001 -0.00009 -0.00001 -0.00010 1.94431 A49 1.99356 0.00001 0.00003 0.00000 0.00003 1.99359 A50 2.19263 0.00001 0.00002 0.00000 0.00002 2.19265 A51 2.09693 -0.00002 -0.00004 -0.00001 -0.00005 2.09688 A52 1.93314 0.00001 0.00003 0.00000 0.00003 1.93318 A53 2.10214 -0.00000 0.00004 0.00000 0.00004 2.10218 A54 2.24789 -0.00001 -0.00007 -0.00001 -0.00007 2.24782 A55 1.99574 -0.00000 0.00001 -0.00000 0.00001 1.99575 A56 2.07766 -0.00000 0.00001 -0.00000 0.00001 2.07766 A57 2.20976 0.00000 -0.00002 0.00000 -0.00001 2.20975 A58 2.11804 0.00000 0.00001 0.00000 0.00001 2.11805 A59 2.08656 0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 -0.00000 -0.00001 -0.00000 -0.00001 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09903 -0.00000 -0.00002 -0.00000 -0.00002 2.09901 A63 2.07704 -0.00000 0.00001 -0.00000 0.00001 2.07706 A64 2.08837 -0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 0.00001 0.00000 0.00001 2.10424 A66 2.09056 -0.00000 -0.00001 -0.00000 -0.00001 2.09055 A67 2.09723 -0.00000 -0.00001 -0.00000 -0.00001 2.09722 A68 2.09173 -0.00000 -0.00001 -0.00000 -0.00001 2.09173 A69 2.09422 0.00000 0.00001 0.00000 0.00002 2.09423 A70 2.08971 0.00000 0.00001 0.00000 0.00001 2.08972 A71 2.08992 -0.00000 -0.00001 -0.00000 -0.00001 2.08990 A72 2.10356 0.00000 0.00001 0.00000 0.00001 2.10356 A73 2.10538 0.00000 0.00000 0.00000 0.00001 2.10539 A74 2.07533 -0.00000 -0.00001 -0.00000 -0.00002 2.07532 A75 2.10247 0.00000 0.00001 0.00000 0.00001 2.10248 A76 3.14099 -0.00000 -0.00005 -0.00001 -0.00006 3.14093 A77 3.14176 -0.00000 -0.00004 -0.00002 -0.00005 3.14170 D1 0.01122 -0.00000 -0.00002 -0.00001 -0.00003 0.01120 D2 3.14076 -0.00000 -0.00001 0.00001 0.00000 3.14076 D3 -0.01259 0.00000 0.00002 0.00001 0.00004 -0.01255 D4 3.12442 0.00000 -0.00009 -0.00001 -0.00010 3.12433 D5 -0.87268 -0.00000 0.00042 -0.00002 0.00039 -0.87228 D6 1.68052 -0.00000 0.00041 -0.00004 0.00038 1.68090 D7 2.90084 0.00001 0.00047 -0.00003 0.00044 2.90128 D8 -0.00774 -0.00000 -0.00003 -0.00000 -0.00003 -0.00777 D9 3.13388 0.00000 0.00002 0.00000 0.00003 3.13390 D10 0.00723 -0.00000 -0.00001 -0.00001 -0.00002 0.00721 D11 -3.12381 -0.00000 -0.00009 -0.00001 -0.00009 -3.12390 D12 -0.00010 -0.00000 -0.00006 -0.00001 -0.00007 -0.00017 D13 3.13398 -0.00000 -0.00011 0.00000 -0.00011 3.13387 D14 0.00496 0.00000 0.00005 0.00001 0.00006 0.00502 D15 -3.13665 0.00000 0.00001 0.00000 0.00001 -3.13664 D16 -0.00476 0.00000 0.00005 0.00001 0.00006 -0.00470 D17 3.12680 0.00000 0.00012 0.00001 0.00013 3.12693 D18 -3.13781 0.00000 0.00011 -0.00001 0.00011 -3.13771 D19 -0.00625 0.00000 0.00018 -0.00001 0.00018 -0.00607 D20 -0.86232 -0.00000 -0.00051 0.00000 -0.00051 -0.86283 D21 -3.01160 -0.00000 -0.00053 0.00001 -0.00052 -3.01212 D22 1.19281 -0.00000 -0.00053 0.00000 -0.00052 1.19229 D23 2.26996 -0.00000 -0.00058 0.00002 -0.00056 2.26940 D24 0.12068 -0.00000 -0.00059 0.00002 -0.00057 0.12011 D25 -1.95809 0.00000 -0.00059 0.00002 -0.00057 -1.95866 D26 -0.00650 0.00000 0.00001 -0.00000 0.00001 -0.00649 D27 -3.13675 -0.00000 -0.00000 -0.00002 -0.00002 -3.13677 D28 -0.00363 0.00000 0.00001 0.00002 0.00002 -0.00361 D29 -3.13759 0.00000 0.00004 0.00002 0.00007 -3.13752 D30 1.18945 -0.00000 -0.00010 0.00002 -0.00008 1.18937 D31 -1.32359 -0.00000 -0.00011 0.00002 -0.00009 -1.32368 D32 -2.62634 -0.00000 -0.00008 0.00003 -0.00005 -2.62639 D33 -2.98731 0.00000 -0.00002 0.00002 0.00000 -2.98731 D34 0.78283 0.00000 -0.00003 0.00003 -0.00000 0.78283 D35 -0.51992 0.00000 0.00000 0.00003 0.00003 -0.51989 D36 -0.88280 -0.00000 -0.00006 0.00001 -0.00005 -0.88285 D37 2.88734 -0.00000 -0.00008 0.00002 -0.00006 2.88728 D38 1.58460 0.00000 -0.00005 0.00002 -0.00002 1.58457 D39 -0.04607 0.00000 0.00010 0.00002 0.00012 -0.04595 D40 -2.56336 0.00000 -0.00005 -0.00000 -0.00005 -2.56341 D41 2.45535 0.00000 0.00012 0.00002 0.00013 2.45548 D42 -0.06194 0.00000 -0.00003 -0.00001 -0.00004 -0.06198 D43 0.07333 0.00000 0.00009 -0.00002 0.00007 0.07340 D44 2.66083 -0.00000 0.00003 0.00000 0.00004 2.66087 D45 -2.38619 0.00001 0.00008 -0.00002 0.00005 -2.38614 D46 0.20130 0.00000 0.00003 -0.00000 0.00002 0.20133 D47 -2.89075 -0.00000 -0.00007 -0.00002 -0.00009 -2.89084 D48 0.26537 -0.00000 -0.00005 -0.00001 -0.00006 0.26531 D49 -0.30411 0.00000 0.00011 0.00001 0.00012 -0.30399 D50 2.85200 0.00000 0.00013 0.00003 0.00016 2.85216 D51 2.26905 0.00000 -0.00001 -0.00001 -0.00002 2.26903 D52 -0.85802 0.00000 0.00001 0.00000 0.00002 -0.85800 D53 0.10408 0.00000 0.00012 0.00002 0.00014 0.10422 D54 3.08549 0.00000 0.00015 0.00003 0.00018 3.08566 D55 -2.44255 0.00000 -0.00000 -0.00000 -0.00001 -2.44255 D56 0.53887 0.00000 0.00002 0.00000 0.00003 0.53889 D57 1.27774 0.00000 0.00011 0.00002 0.00013 1.27787 D58 -2.02403 0.00000 0.00014 0.00003 0.00016 -2.02387 D59 -0.19076 -0.00001 -0.00011 -0.00002 -0.00013 -0.19089 D60 -2.54819 -0.00000 -0.00001 0.00000 -0.00001 -2.54820 D61 2.32880 -0.00002 -0.00023 -0.00005 -0.00028 2.32852 D62 -0.02863 -0.00001 -0.00014 -0.00002 -0.00016 -0.02879 D63 3.13818 0.00000 0.00011 0.00002 0.00014 3.13832 D64 -0.20455 -0.00000 -0.00004 -0.00001 -0.00005 -0.20460 D65 -0.01805 0.00000 0.00009 0.00001 0.00010 -0.01795 D66 2.92241 -0.00000 -0.00006 -0.00002 -0.00008 2.92233 D67 -2.82143 -0.00000 -0.00021 -0.00003 -0.00024 -2.82167 D68 0.53986 -0.00000 -0.00034 -0.00004 -0.00038 0.53947 D69 0.51694 0.00000 -0.00007 -0.00000 -0.00007 0.51687 D70 -2.40496 0.00000 -0.00019 -0.00002 -0.00021 -2.40517 D71 -0.28378 0.00000 0.00017 0.00001 0.00019 -0.28359 D72 2.62137 -0.00000 0.00029 0.00003 0.00031 2.62168 D73 2.71983 -0.00000 -0.00012 -0.00001 -0.00012 2.71971 D74 -0.25432 -0.00000 -0.00015 -0.00002 -0.00017 -0.25449 D75 -0.14513 -0.00000 -0.00053 0.00003 -0.00050 -0.14563 D76 2.98374 -0.00000 -0.00052 0.00005 -0.00047 2.98327 D77 1.17102 0.00000 -0.00045 0.00004 -0.00041 1.17061 D78 -1.98329 0.00000 -0.00044 0.00005 -0.00039 -1.98367 D79 -2.75713 -0.00000 -0.00051 0.00001 -0.00050 -2.75763 D80 0.37174 -0.00000 -0.00050 0.00003 -0.00047 0.37127 D81 0.01202 -0.00000 -0.00002 -0.00002 -0.00004 0.01198 D82 -3.13789 -0.00000 -0.00006 -0.00003 -0.00009 -3.13798 D83 -3.12451 -0.00000 0.00011 0.00000 0.00011 -3.12440 D84 0.00877 0.00000 0.00007 -0.00001 0.00006 0.00883 D85 -3.00740 0.00000 0.00099 -0.00000 0.00099 -3.00641 D86 0.13489 0.00000 0.00097 0.00001 0.00098 0.13587 D87 0.14286 0.00000 0.00103 0.00001 0.00104 0.14390 D88 -2.99803 0.00000 0.00101 0.00002 0.00103 -2.99700 D89 -3.13344 -0.00000 0.00004 0.00002 0.00006 -3.13338 D90 0.01847 0.00000 0.00011 0.00001 0.00012 0.01859 D91 0.00746 0.00000 0.00006 0.00000 0.00007 0.00753 D92 -3.12382 0.00000 0.00013 -0.00000 0.00013 -3.12369 D93 3.13492 -0.00000 -0.00004 -0.00002 -0.00005 3.13486 D94 -0.00551 0.00000 -0.00003 -0.00001 -0.00004 -0.00555 D95 -0.00599 -0.00000 -0.00005 -0.00001 -0.00006 -0.00605 D96 3.13677 -0.00000 -0.00005 0.00000 -0.00005 3.13672 D97 -0.00381 -0.00000 -0.00003 0.00000 -0.00003 -0.00384 D98 -3.14045 0.00000 0.00001 -0.00000 0.00001 -3.14044 D99 3.12760 -0.00000 -0.00010 0.00001 -0.00009 3.12750 D100 -0.00904 -0.00000 -0.00005 0.00000 -0.00005 -0.00909 D101 -0.00138 0.00000 -0.00001 -0.00000 -0.00001 -0.00139 D102 -3.14003 -0.00000 0.00001 -0.00001 -0.00001 -3.14003 D103 3.13530 -0.00000 -0.00005 0.00000 -0.00005 3.13525 D104 -0.00336 -0.00000 -0.00004 -0.00001 -0.00005 -0.00340 D105 0.00282 -0.00000 0.00001 0.00000 0.00001 0.00283 D106 -3.14001 -0.00000 0.00001 -0.00000 0.00001 -3.14000 D107 3.14147 -0.00000 -0.00000 0.00001 0.00001 3.14148 D108 -0.00136 0.00000 0.00000 0.00001 0.00001 -0.00135 D109 0.00091 0.00000 0.00002 0.00000 0.00002 0.00093 D110 3.14132 0.00000 0.00001 -0.00001 0.00001 3.14133 D111 -3.13944 0.00000 0.00002 0.00001 0.00003 -3.13941 D112 0.00097 -0.00000 0.00001 -0.00000 0.00001 0.00098 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003130 0.000006 NO RMS Displacement 0.000625 0.000004 NO Predicted change in Energy=-4.650108D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578531 5.333559 7.261376 2 9 0 -1.127525 7.968403 3.817660 3 9 0 3.875560 9.622263 3.827630 4 8 0 3.099218 5.642071 4.899159 5 1 0 3.278922 5.389136 3.971744 6 7 0 5.299130 7.394404 0.961926 7 7 0 4.424236 5.993537 2.492828 8 7 0 4.969088 7.070906 3.098402 9 7 0 2.035518 7.549712 8.474678 10 7 0 -0.329381 9.374035 15.481870 11 6 0 4.644188 6.235919 1.212770 12 6 0 5.481503 7.894474 2.169822 13 6 0 4.924568 7.192375 4.546556 14 6 0 3.517002 6.947889 5.055002 15 6 0 2.405416 8.022651 4.909291 16 6 0 1.045730 7.535017 4.562393 17 6 0 0.101553 8.394971 4.137400 18 6 0 0.338436 9.827000 4.264648 19 6 0 1.627521 10.192270 4.201532 20 6 0 2.655299 9.363402 4.345467 21 6 0 3.040150 7.600828 6.286269 22 6 0 2.257567 6.937752 7.349655 23 6 0 0.953353 5.546148 8.843998 24 6 0 1.296874 6.773759 9.340257 25 6 0 0.946999 7.315611 10.666750 26 6 0 0.339162 6.516392 11.643326 27 6 0 0.007217 7.041513 12.881919 28 6 0 0.286372 8.384099 13.162274 29 6 0 0.898707 9.190820 12.197683 30 6 0 1.225358 8.656037 10.960503 31 6 0 -0.054710 8.933007 14.447406 32 1 0 4.320108 5.552697 0.441426 33 1 0 5.958889 8.830795 2.419573 34 1 0 0.815584 6.482097 4.667261 35 1 0 -0.478124 10.461919 4.602541 36 1 0 3.661983 8.394559 6.688474 37 1 0 0.371431 4.765890 9.311924 38 1 0 0.130098 5.471166 11.441956 39 1 0 -0.462224 6.420238 13.636267 40 1 0 1.113209 10.229604 12.422643 41 1 0 1.699761 9.270314 10.204455 42 1 0 5.293391 8.179756 4.814214 43 1 0 5.569333 6.427007 4.988070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111196 0.000000 3 F 5.954825 5.269366 0.000000 4 O 2.826259 4.944372 4.194379 0.000000 5 H 3.703525 5.108145 4.277396 0.977941 0.000000 6 N 7.600855 7.055961 3.898995 4.838603 4.142625 7 N 5.592196 6.039646 3.905175 2.769410 1.965766 8 N 5.643102 6.204154 2.870018 2.963226 2.539239 9 N 2.567542 5.645171 5.410755 4.189855 5.146898 10 N 9.356393 11.775679 12.392113 11.733568 12.703633 11 C 6.840917 6.565030 4.346907 4.040922 3.192637 12 C 6.907633 6.811761 2.883164 4.265897 3.791438 13 C 4.692697 6.145025 2.742558 2.420677 2.508033 14 C 3.351391 4.913665 2.964335 1.379852 1.913071 15 C 3.667051 3.698145 2.426947 2.479642 2.928722 16 C 3.523465 2.337838 3.592271 2.813089 3.152907 17 C 4.616594 1.339712 3.980620 4.140620 4.377004 18 C 5.541590 2.408988 3.569895 5.053528 5.331687 19 C 5.742135 3.561351 2.349125 4.832896 5.084292 20 C 5.089360 4.066246 1.350630 3.788396 4.040219 21 C 2.868392 4.857845 3.290747 2.400894 3.210237 22 C 1.744224 4.999608 4.714781 2.896912 3.853786 23 C 1.714857 5.954952 7.093515 4.491736 5.401091 24 C 2.544651 6.148492 6.719572 4.924684 5.887837 25 C 3.990480 7.186086 7.789139 6.379490 7.346583 26 C 4.704956 8.093241 9.123467 7.339355 8.292531 27 C 6.080842 9.181914 10.178630 8.674294 9.634606 28 C 6.767279 9.460112 10.077247 9.149311 10.118844 29 C 6.301408 8.707738 8.894132 8.408586 9.369328 30 C 4.984690 7.551762 7.670401 7.023905 7.983266 31 C 8.201373 10.727203 11.344679 10.580480 11.550395 32 H 7.353637 6.849183 5.312755 4.622763 3.684286 33 H 7.406838 7.274313 2.636153 4.949144 4.629954 34 H 2.937799 2.589711 4.464200 2.444259 2.783225 35 H 6.131828 2.693581 4.501119 6.009683 6.344007 36 H 3.746827 5.600229 3.120465 3.330848 4.069389 37 H 2.446239 6.533750 8.120392 5.261275 6.112239 38 H 4.426527 8.120818 9.446589 7.187007 8.107150 39 H 6.781208 9.962152 11.192796 9.467126 10.414526 40 H 7.129268 9.174947 9.048409 9.032858 9.976881 41 H 4.916752 7.104905 6.746990 6.577903 7.510259 42 H 5.281062 6.501227 2.250426 3.355809 3.543360 43 H 4.721234 6.970916 3.798046 2.593357 2.712209 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.185888 1.350669 0.000000 9 N 8.192479 6.626475 6.143242 0.000000 10 N 15.698020 14.238675 13.664862 7.617194 0.000000 11 C 1.354237 1.321240 2.087671 7.827293 15.433450 12 C 1.319978 2.199024 1.342793 7.193391 14.600209 13 C 3.609803 2.430091 1.453921 4.889217 12.326586 14 C 4.486493 2.880728 2.439665 3.775072 11.375431 15 C 4.934568 3.745962 3.279870 3.615588 11.003853 16 C 5.574455 4.251301 4.213242 4.035575 11.158311 17 C 6.172485 5.211246 5.150297 4.823553 11.394791 18 C 6.436923 5.876099 5.513540 5.078432 11.246210 19 C 5.639487 5.326409 4.703815 5.040768 11.478023 20 C 4.723891 4.232894 3.487740 4.552360 11.529437 21 C 5.787420 4.346179 3.763524 2.408533 9.952743 22 C 7.089620 5.401367 5.044128 1.299798 8.874722 23 C 9.188519 7.251520 7.173764 2.306891 7.769136 24 C 9.305894 7.568118 7.248048 1.377289 6.864806 25 C 10.636299 8.980649 8.574204 2.458630 5.389957 26 C 11.809508 10.034581 9.734445 3.739747 4.831925 27 C 13.046651 11.337616 10.969879 4.878120 3.509088 28 C 13.227083 11.690756 11.177380 5.072403 2.596084 29 C 12.199716 10.809079 10.191121 4.224493 3.511076 30 C 10.870091 9.435213 8.851033 2.838951 4.834821 31 C 14.590719 13.100129 12.550134 6.477349 1.157612 32 H 2.149718 2.100817 3.128203 8.587232 16.199856 33 H 2.150171 3.226540 2.130194 7.327913 14.507276 34 H 5.887613 4.241369 4.478795 4.138171 11.253001 35 H 7.486012 6.960636 6.590411 5.458277 10.934598 36 H 6.039363 4.893811 4.043414 2.559234 9.706399 37 H 10.045584 8.026981 8.065941 3.349602 7.732682 38 H 11.842666 9.939788 9.777008 4.093375 5.635992 39 H 13.956400 12.175212 11.873041 5.844350 3.485515 40 H 12.526306 11.291962 10.572921 4.859929 3.488830 41 H 10.094496 8.810745 8.125386 2.462790 5.655023 42 H 3.931530 3.305119 2.068509 4.940616 12.117787 43 H 4.149542 2.779456 2.084645 5.089671 12.393533 11 12 13 14 15 11 C 0.000000 12 C 2.089939 0.000000 13 C 3.479590 2.540075 0.000000 14 C 4.066963 3.616566 1.516420 0.000000 15 C 4.676406 4.121096 2.677136 1.553052 0.000000 16 C 5.084932 5.052691 3.893974 2.587387 1.485554 17 C 5.818118 5.750280 4.987496 3.821169 2.458093 18 C 6.383519 5.879973 5.296538 4.360874 2.818447 19 C 5.803937 4.925534 4.470897 3.850267 2.411076 20 C 4.852898 3.857280 3.146963 2.660954 1.475788 21 C 5.493296 4.794952 2.597011 1.473003 1.573814 22 C 6.621925 6.175739 3.877511 2.617578 2.674742 23 C 8.504921 8.400202 6.078538 4.784733 4.870675 24 C 8.806237 8.377485 6.026190 4.829358 4.735193 25 C 10.208461 9.648554 7.300207 6.183192 5.981240 26 C 11.287533 10.866925 8.476264 7.327406 7.203156 27 C 12.582508 12.060032 9.678914 8.578345 8.383126 28 C 12.899453 12.168119 9.857163 8.844633 8.528348 29 C 11.976159 11.101375 8.873617 7.931211 7.533622 30 C 10.609603 9.796470 7.547528 6.560820 6.197652 31 C 14.300682 13.508045 11.218282 10.242807 9.892250 32 H 1.080181 3.133705 4.461615 4.886371 5.452388 33 H 3.149316 1.080264 2.877203 4.056308 4.413497 34 H 5.162588 5.477482 4.171667 2.768567 2.226983 35 H 7.455715 6.930155 6.315229 5.339865 3.789317 36 H 5.967226 4.896831 2.761735 2.186803 2.209699 37 H 9.274359 9.322580 7.023363 5.725131 5.841812 38 H 11.207055 10.976448 8.572983 7.378686 7.373117 39 H 13.433268 12.999255 10.594176 9.473688 9.324763 40 H 12.412840 11.386623 9.261964 8.416058 7.936681 41 H 9.936177 8.986092 6.835864 5.934046 5.485743 42 H 4.143714 2.666380 1.087470 2.175093 2.893807 43 H 3.891696 3.178631 1.093822 2.118457 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417044 1.457056 0.000000 19 C 2.744029 2.358596 1.341323 0.000000 20 C 2.445560 2.739118 2.364172 1.328182 0.000000 21 C 2.637004 3.726077 4.042530 3.613478 2.649809 22 C 3.097435 4.134062 4.641991 4.571600 3.881638 23 C 4.721893 5.567174 6.298751 6.602533 6.140426 24 C 4.844643 5.579143 6.000224 6.180779 5.787875 25 C 6.109097 6.671747 6.903936 7.108961 6.860784 26 C 7.188633 7.741088 8.087337 8.399539 8.168764 27 C 8.398605 8.849145 9.062340 9.375595 9.234421 28 C 8.674994 9.026773 9.014012 9.239213 9.181881 29 C 7.814151 8.138611 7.978200 8.091508 8.048149 30 C 6.498059 6.919959 6.855090 6.943014 6.804690 31 C 10.043845 10.325218 10.229484 10.459139 10.467978 32 H 5.624368 6.287683 6.981432 6.550882 5.703910 33 H 5.514513 6.119580 5.998851 4.877472 3.860886 34 H 1.082869 2.109427 3.402667 3.826426 3.433660 35 H 3.300075 2.196509 1.088147 2.160384 3.330340 36 H 3.479054 4.380027 4.355776 3.681804 2.727957 37 H 5.539024 6.326038 7.147791 7.559065 7.142749 38 H 7.240597 7.868035 8.398240 8.772390 8.478578 39 H 9.265627 9.718327 10.003715 10.373499 10.232308 40 H 8.309566 8.546027 8.204587 8.237268 8.268563 41 H 5.939013 6.334797 6.119184 6.073739 5.937126 42 H 4.303687 5.240188 5.250429 4.226605 2.929210 43 H 4.676738 5.873086 6.280571 5.507606 4.186520 21 22 23 24 25 21 C 0.000000 22 C 1.477463 0.000000 23 C 3.888240 2.422931 0.000000 24 C 3.612464 2.216375 1.367957 0.000000 25 C 4.863255 3.586570 2.540367 1.474992 0.000000 26 C 6.096671 4.721592 3.025697 2.507505 1.400685 27 C 7.281079 5.973340 4.408639 3.778661 2.421837 28 C 7.448238 6.305875 5.210215 4.268738 2.793874 29 C 6.485266 5.515994 4.953163 3.763722 2.421259 30 C 5.124003 4.129913 3.771603 2.484610 1.400185 31 C 8.829327 7.726949 6.624590 5.707198 4.232346 32 H 6.324185 7.341395 9.051977 9.477348 10.910682 33 H 4.998319 6.448962 8.781659 8.594280 9.768867 34 H 2.970091 3.079314 4.282536 4.706761 6.058539 35 H 4.837255 5.239312 6.648601 6.260918 6.978887 36 H 1.085567 2.128810 4.482902 3.905469 4.935783 37 H 4.930874 3.482096 1.079996 2.211059 2.944131 38 H 6.291658 4.839827 2.726308 2.734091 2.161075 39 H 8.226961 6.869248 5.072843 4.655653 3.406704 40 H 6.948285 6.154759 5.896356 4.634405 3.406192 41 H 4.464976 3.728522 4.034523 2.672442 2.145048 42 H 2.753034 4.145752 6.481587 6.199519 7.340984 43 H 3.075702 4.099481 6.078764 6.108656 7.375839 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398638 0.000000 30 C 2.414472 2.789694 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438472 2.456975 3.724752 32 H 11.927246 13.250791 13.642134 12.773077 11.395577 33 H 11.046059 12.169002 12.156587 11.015739 9.766491 34 H 6.992399 8.273271 8.721406 8.003209 6.670745 35 H 8.112201 8.971223 8.841427 7.822886 6.825449 36 H 6.254535 7.317569 7.301024 6.214588 4.925012 37 H 2.915601 4.249232 5.284303 5.309013 4.310481 38 H 1.084783 2.134147 3.386605 3.872687 3.402175 39 H 2.150181 1.084158 2.154487 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150940 41 H 3.392000 3.873121 3.395841 2.149642 1.083514 42 H 8.599298 9.712214 9.736637 8.651654 7.385973 43 H 8.464934 9.676136 9.927613 9.023964 7.714185 31 32 33 34 35 31 C 0.000000 32 H 15.057656 0.000000 33 H 13.447773 4.164684 0.000000 34 H 10.120060 5.568047 6.084576 0.000000 35 H 9.971872 8.027351 6.990067 4.185314 0.000000 36 H 8.620021 6.894557 4.867196 3.980553 5.075980 37 H 6.627189 9.741501 9.759490 4.971472 7.439407 38 H 4.588161 11.771766 11.254568 6.883921 8.488530 39 H 2.671708 14.061548 13.147460 9.059784 9.896648 40 H 2.672988 13.255460 11.202620 8.618489 7.983753 41 H 4.603757 10.770498 8.884692 6.262304 6.127361 42 H 11.043911 5.193264 2.569250 4.791074 6.209948 43 H 11.286671 4.795514 3.539369 4.764880 7.280171 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604243 2.256699 0.000000 39 H 8.317382 4.704443 2.463044 0.000000 40 H 6.537916 6.330796 4.956913 4.297224 0.000000 41 H 4.120605 4.780262 4.292874 4.957261 2.486893 42 H 2.494089 7.490632 8.827401 10.679495 8.919865 43 H 3.224999 6.962271 8.494207 10.543768 9.465182 41 42 43 41 H 0.000000 42 H 6.569490 0.000000 43 H 7.090040 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253133 0.0636602 0.0617096 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4398268385 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.001329 0.000865 -0.000585 Rot= 1.000000 -0.000018 0.000001 0.000045 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1217 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2774 1250. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000002407 -0.000000294 -0.000000161 2 9 -0.000000903 -0.000002832 0.000000031 3 9 -0.000002037 0.000001060 -0.000000015 4 8 0.000000837 0.000001217 0.000000114 5 1 0.000001919 0.000000461 0.000000050 6 7 -0.000000764 0.000001879 0.000000462 7 7 0.000000310 0.000001528 -0.000000465 8 7 0.000001300 0.000002275 0.000000545 9 7 -0.000000013 0.000000076 -0.000000207 10 7 -0.000000023 -0.000001813 0.000000243 11 6 0.000000311 0.000000958 -0.000000766 12 6 -0.000001282 0.000003444 -0.000000404 13 6 -0.000000794 0.000002635 -0.000000666 14 6 0.000000649 0.000000933 -0.000000534 15 6 -0.000000224 0.000000417 0.000000198 16 6 -0.000000526 -0.000001124 0.000000248 17 6 -0.000000893 -0.000002154 0.000000869 18 6 -0.000001861 -0.000000873 -0.000000269 19 6 -0.000002084 -0.000001624 0.000000326 20 6 -0.000001982 0.000000969 -0.000000645 21 6 -0.000000488 0.000000276 -0.000000057 22 6 0.000000505 -0.000000092 0.000000086 23 6 0.000001392 -0.000000517 -0.000000120 24 6 0.000001634 -0.000000697 0.000000305 25 6 0.000000528 -0.000000823 0.000000262 26 6 0.000001573 -0.000001132 0.000000170 27 6 0.000001127 -0.000001463 0.000000161 28 6 0.000000336 -0.000001489 0.000000105 29 6 -0.000000665 -0.000000739 0.000000011 30 6 -0.000000654 -0.000000748 -0.000000204 31 6 -0.000000777 -0.000001110 0.000000657 32 1 0.000000781 0.000001335 -0.000000351 33 1 -0.000001442 0.000002821 -0.000000505 34 1 0.000000594 -0.000001110 0.000000090 35 1 -0.000002814 -0.000002113 0.000000183 36 1 -0.000000682 0.000001165 -0.000000204 37 1 0.000002530 -0.000001401 0.000000409 38 1 0.000002439 -0.000001602 0.000000314 39 1 0.000001794 -0.000001856 0.000000497 40 1 -0.000001380 -0.000000534 0.000000120 41 1 -0.000000794 -0.000000214 -0.000000089 42 1 -0.000000552 0.000002506 -0.000000359 43 1 0.000000668 0.000002398 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003444 RMS 0.000001191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001051 RMS 0.000000286 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 24 76 78 79 DE= -4.65D-08 DEPred=-4.65D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.01D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00124 0.00344 0.00982 0.01068 Eigenvalues --- 0.01312 0.01617 0.01666 0.01689 0.01813 Eigenvalues --- 0.01887 0.01926 0.01999 0.02056 0.02097 Eigenvalues --- 0.02138 0.02146 0.02168 0.02194 0.02205 Eigenvalues --- 0.02229 0.02259 0.02306 0.02373 0.02472 Eigenvalues --- 0.02515 0.02552 0.02624 0.02657 0.03304 Eigenvalues --- 0.03417 0.03791 0.04769 0.05280 0.05809 Eigenvalues --- 0.06044 0.06354 0.06602 0.07323 0.07533 Eigenvalues --- 0.08255 0.08713 0.09217 0.10232 0.12320 Eigenvalues --- 0.13160 0.14322 0.15444 0.15822 0.15935 Eigenvalues --- 0.16001 0.16009 0.16027 0.16031 0.16151 Eigenvalues --- 0.16205 0.17260 0.18201 0.20372 0.21507 Eigenvalues --- 0.22010 0.22291 0.22608 0.22909 0.23740 Eigenvalues --- 0.23841 0.24243 0.24547 0.24709 0.25012 Eigenvalues --- 0.25290 0.25507 0.25996 0.27575 0.28767 Eigenvalues --- 0.29263 0.29767 0.30692 0.31514 0.33160 Eigenvalues --- 0.33373 0.33602 0.34213 0.34678 0.34920 Eigenvalues --- 0.35107 0.35199 0.35278 0.35392 0.35430 Eigenvalues --- 0.35449 0.35579 0.35645 0.35910 0.35994 Eigenvalues --- 0.36171 0.37215 0.38473 0.40526 0.42220 Eigenvalues --- 0.42523 0.42903 0.45758 0.45989 0.46096 Eigenvalues --- 0.46855 0.48174 0.48685 0.49181 0.49333 Eigenvalues --- 0.51004 0.51282 0.52470 0.53158 0.54072 Eigenvalues --- 0.55176 0.56265 0.57086 0.60169 0.61859 Eigenvalues --- 0.64436 0.68014 1.29640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.01744629D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88661 -0.06801 0.18141 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011480 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 3.29611 -0.00000 0.00000 -0.00000 -0.00000 3.29611 R2 3.24061 -0.00000 -0.00000 0.00000 -0.00000 3.24061 R3 2.53169 0.00000 -0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00001 -0.00000 0.00000 2.55232 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 0.00000 2.55914 R8 2.49440 0.00000 -0.00000 0.00000 0.00000 2.49440 R9 2.55239 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 -0.00000 0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 -0.00000 0.00000 -0.00000 2.05502 R20 2.06702 0.00000 -0.00000 0.00000 0.00000 2.06702 R21 2.93484 0.00000 0.00001 -0.00000 0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 0.00000 -0.00000 2.78357 R23 2.80729 0.00000 -0.00000 0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00001 0.00001 -0.00000 2.78883 R25 2.97408 -0.00000 0.00001 -0.00001 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 0.00000 2.53473 R30 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 -0.00000 0.00000 0.00000 2.05142 R34 2.58506 0.00000 0.00000 -0.00000 0.00000 2.58506 R35 2.04090 0.00000 -0.00000 0.00000 0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R40 2.04994 0.00000 -0.00000 0.00000 0.00000 2.04994 R41 2.64498 0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 -0.00000 0.00000 2.64304 R44 2.71832 0.00000 -0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 -0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.04754 0.00000 -0.00000 0.00000 0.00000 2.04754 A1 1.55200 -0.00000 -0.00000 0.00000 -0.00000 1.55200 A2 1.87154 0.00000 0.00001 -0.00000 0.00001 1.87155 A3 1.79405 0.00000 -0.00000 0.00001 0.00000 1.79405 A4 1.79352 0.00000 -0.00000 0.00000 0.00000 1.79353 A5 1.91040 0.00000 -0.00000 0.00000 -0.00000 1.91040 A6 2.09539 -0.00000 -0.00001 0.00000 -0.00001 2.09538 A7 2.27737 0.00000 0.00001 -0.00001 0.00001 2.27737 A8 1.95016 -0.00000 -0.00000 0.00000 -0.00000 1.95016 A9 2.00083 -0.00000 0.00001 -0.00001 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 -0.00000 0.00000 2.15785 A11 2.12451 0.00000 -0.00001 0.00001 0.00000 2.12451 A12 1.92594 -0.00000 0.00000 -0.00001 -0.00000 1.92594 A13 2.21553 0.00000 0.00000 -0.00000 0.00000 2.21553 A14 2.14166 0.00000 -0.00001 0.00001 0.00000 2.14166 A15 1.92721 -0.00000 0.00000 -0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00001 -0.00000 0.00000 1.88665 A17 1.90237 -0.00000 -0.00000 -0.00000 -0.00001 1.90237 A18 1.95916 0.00000 -0.00000 0.00001 0.00000 1.95916 A19 1.87444 0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 -0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 0.00000 -0.00000 0.00000 1.97768 A22 2.01263 0.00000 -0.00000 -0.00000 -0.00000 2.01263 A23 1.99970 -0.00000 0.00000 -0.00001 -0.00000 1.99970 A24 2.11921 -0.00000 -0.00000 0.00001 0.00000 2.11921 A25 2.10516 0.00000 -0.00001 0.00001 -0.00000 2.10516 A26 2.03739 -0.00000 -0.00000 0.00000 -0.00000 2.03739 A27 2.14524 0.00000 0.00001 -0.00001 -0.00000 2.14523 A28 1.94333 -0.00000 -0.00000 0.00000 -0.00000 1.94333 A29 2.07769 -0.00000 0.00000 0.00001 0.00001 2.07770 A30 2.10538 0.00000 -0.00000 0.00000 0.00000 2.10538 A31 2.10141 -0.00000 -0.00000 0.00000 0.00000 2.10141 A32 2.08413 0.00000 0.00000 -0.00000 0.00000 2.08413 A33 2.09755 -0.00000 -0.00000 0.00000 -0.00000 2.09755 A34 2.11237 0.00000 0.00000 -0.00000 0.00000 2.11237 A35 2.07479 -0.00000 -0.00000 0.00000 -0.00000 2.07479 A36 2.07867 0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00400 -0.00000 0.00001 -0.00001 -0.00000 2.00400 A38 2.06984 0.00000 -0.00001 0.00001 -0.00000 2.06984 A39 2.18573 0.00000 0.00000 -0.00000 0.00000 2.18573 A40 2.17565 0.00000 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2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 0.00000 0.00000 0.00000 0.00000 2.07858 A61 2.10707 0.00000 -0.00000 -0.00000 -0.00000 2.10707 A62 2.09901 -0.00000 -0.00000 0.00000 -0.00000 2.09901 A63 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A64 2.08838 0.00000 -0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 0.00000 0.00000 -0.00000 0.00000 2.10424 A66 2.09055 -0.00000 -0.00000 0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 -0.00000 0.00000 0.00000 2.09722 A68 2.09173 -0.00000 -0.00000 0.00000 -0.00000 2.09173 A69 2.09423 0.00000 0.00000 -0.00000 0.00000 2.09423 A70 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 -0.00000 -0.00000 0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 -0.00000 0.00000 2.10356 A73 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A74 2.07532 -0.00000 -0.00000 0.00000 0.00000 2.07532 A75 2.10248 0.00000 0.00000 -0.00000 0.00000 2.10248 A76 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 A77 3.14170 0.00000 -0.00000 0.00001 0.00001 3.14171 D1 0.01120 -0.00000 -0.00000 0.00000 0.00000 0.01120 D2 3.14076 -0.00000 -0.00000 -0.00000 -0.00001 3.14075 D3 -0.01255 -0.00000 0.00000 -0.00001 -0.00001 -0.01256 D4 3.12433 0.00000 -0.00001 0.00000 -0.00001 3.12432 D5 -0.87228 0.00000 0.00004 0.00002 0.00006 -0.87222 D6 1.68090 0.00000 0.00004 0.00003 0.00007 1.68096 D7 2.90128 0.00000 0.00004 0.00002 0.00006 2.90134 D8 -0.00777 0.00000 -0.00000 0.00000 -0.00000 -0.00777 D9 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D10 0.00721 0.00000 -0.00000 0.00000 0.00000 0.00721 D11 -3.12390 -0.00000 -0.00001 0.00000 -0.00001 -3.12391 D12 -0.00017 0.00000 -0.00000 0.00001 0.00000 -0.00017 D13 3.13387 0.00000 -0.00001 -0.00000 -0.00001 3.13386 D14 0.00502 -0.00000 0.00000 -0.00001 -0.00000 0.00502 D15 -3.13664 -0.00000 0.00000 -0.00000 -0.00000 -3.13665 D16 -0.00470 -0.00000 0.00000 -0.00001 -0.00000 -0.00471 D17 3.12693 -0.00000 0.00001 -0.00001 0.00000 3.12694 D18 -3.13771 -0.00000 0.00001 0.00001 0.00002 -3.13769 D19 -0.00607 0.00000 0.00002 0.00001 0.00002 -0.00604 D20 -0.86283 0.00000 -0.00005 -0.00000 -0.00005 -0.86288 D21 -3.01212 -0.00000 -0.00005 -0.00001 -0.00006 -3.01218 D22 1.19229 -0.00000 -0.00005 -0.00001 -0.00006 1.19223 D23 2.26940 -0.00000 -0.00005 -0.00002 -0.00007 2.26933 D24 0.12011 -0.00000 -0.00006 -0.00002 -0.00008 0.12003 D25 -1.95866 -0.00000 -0.00006 -0.00002 -0.00008 -1.95874 D26 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D27 -3.13677 0.00000 0.00000 0.00001 0.00001 -3.13676 D28 -0.00361 -0.00000 -0.00000 -0.00001 -0.00001 -0.00362 D29 -3.13752 -0.00000 0.00000 -0.00001 -0.00001 -3.13753 D30 1.18937 -0.00000 -0.00001 -0.00001 -0.00002 1.18935 D31 -1.32368 -0.00000 -0.00001 -0.00001 -0.00002 -1.32371 D32 -2.62639 -0.00000 -0.00001 -0.00002 -0.00002 -2.62642 D33 -2.98731 -0.00000 -0.00000 -0.00001 -0.00001 -2.98732 D34 0.78283 -0.00000 -0.00000 -0.00001 -0.00002 0.78281 D35 -0.51989 -0.00000 -0.00000 -0.00002 -0.00002 -0.51990 D36 -0.88285 0.00000 -0.00001 -0.00001 -0.00001 -0.88286 D37 2.88728 0.00000 -0.00001 -0.00001 -0.00002 2.88727 D38 1.58457 -0.00000 -0.00000 -0.00001 -0.00002 1.58456 D39 -0.04595 -0.00000 0.00000 -0.00002 -0.00001 -0.04596 D40 -2.56341 -0.00000 -0.00000 0.00000 -0.00000 -2.56341 D41 2.45548 -0.00000 0.00001 -0.00001 -0.00000 2.45548 D42 -0.06198 -0.00000 -0.00000 0.00001 0.00001 -0.06197 D43 0.07340 0.00000 0.00001 0.00001 0.00002 0.07342 D44 2.66087 -0.00000 0.00000 -0.00000 0.00000 2.66087 D45 -2.38614 0.00000 0.00001 0.00001 0.00002 -2.38611 D46 0.20133 -0.00000 0.00000 0.00000 0.00000 0.20133 D47 -2.89084 -0.00000 -0.00000 0.00002 0.00002 -2.89082 D48 0.26531 -0.00000 -0.00000 0.00001 0.00001 0.26532 D49 -0.30399 0.00000 0.00001 -0.00001 0.00001 -0.30398 D50 2.85216 -0.00000 0.00001 -0.00001 -0.00000 2.85216 D51 2.26903 0.00000 0.00000 0.00001 0.00001 2.26905 D52 -0.85800 0.00000 0.00000 0.00000 0.00001 -0.85800 D53 0.10422 -0.00000 0.00000 -0.00002 -0.00001 0.10421 D54 3.08566 -0.00000 0.00001 -0.00002 -0.00001 3.08565 D55 -2.44255 -0.00000 -0.00000 -0.00000 -0.00000 -2.44256 D56 0.53889 -0.00000 -0.00000 -0.00000 -0.00001 0.53889 D57 1.27787 -0.00000 0.00000 -0.00002 -0.00002 1.27786 D58 -2.02387 -0.00000 0.00001 -0.00002 -0.00002 -2.02388 D59 -0.19089 0.00000 -0.00001 0.00001 0.00000 -0.19089 D60 -2.54820 0.00000 -0.00000 -0.00000 -0.00001 -2.54820 D61 2.32852 0.00000 -0.00002 0.00003 0.00001 2.32853 D62 -0.02879 0.00000 -0.00001 0.00001 0.00000 -0.02878 D63 3.13832 -0.00000 0.00001 -0.00001 -0.00001 3.13831 D64 -0.20460 0.00000 -0.00000 0.00000 -0.00000 -0.20460 D65 -0.01795 -0.00000 0.00001 -0.00001 0.00000 -0.01794 D66 2.92233 0.00000 -0.00000 0.00001 0.00001 2.92233 D67 -2.82167 0.00000 -0.00002 0.00002 0.00000 -2.82167 D68 0.53947 0.00000 -0.00003 0.00003 0.00000 0.53947 D69 0.51687 -0.00000 -0.00001 0.00000 -0.00000 0.51687 D70 -2.40517 -0.00000 -0.00002 0.00001 -0.00001 -2.40518 D71 -0.28359 0.00000 0.00001 -0.00001 0.00000 -0.28359 D72 2.62168 0.00000 0.00002 -0.00002 0.00001 2.62169 D73 2.71971 -0.00000 -0.00001 0.00001 -0.00000 2.71971 D74 -0.25449 -0.00000 -0.00001 0.00001 0.00000 -0.25449 D75 -0.14563 -0.00000 -0.00005 -0.00001 -0.00007 -0.14569 D76 2.98327 -0.00000 -0.00005 -0.00002 -0.00008 2.98320 D77 1.17061 -0.00000 -0.00004 -0.00002 -0.00006 1.17055 D78 -1.98367 -0.00000 -0.00005 -0.00002 -0.00007 -1.98374 D79 -2.75763 0.00000 -0.00005 -0.00000 -0.00005 -2.75768 D80 0.37127 -0.00000 -0.00005 -0.00001 -0.00006 0.37121 D81 0.01198 0.00000 0.00000 0.00001 0.00001 0.01200 D82 -3.13798 0.00000 -0.00000 0.00002 0.00001 -3.13796 D83 -3.12440 -0.00000 0.00001 -0.00000 0.00001 -3.12439 D84 0.00883 0.00000 0.00001 0.00000 0.00001 0.00884 D85 -3.00641 0.00000 0.00013 0.00000 0.00013 -3.00628 D86 0.13587 0.00000 0.00013 -0.00001 0.00012 0.13599 D87 0.14390 0.00000 0.00013 -0.00000 0.00013 0.14403 D88 -2.99700 0.00000 0.00013 -0.00001 0.00012 -2.99688 D89 -3.13338 -0.00000 0.00000 -0.00001 -0.00000 -3.13338 D90 0.01859 -0.00000 0.00001 -0.00001 0.00001 0.01860 D91 0.00753 -0.00000 0.00001 -0.00000 0.00000 0.00753 D92 -3.12369 0.00000 0.00002 0.00000 0.00002 -3.12368 D93 3.13486 0.00000 -0.00000 0.00001 0.00001 3.13487 D94 -0.00555 0.00000 -0.00000 0.00000 0.00000 -0.00555 D95 -0.00605 0.00000 -0.00001 0.00000 -0.00000 -0.00605 D96 3.13672 -0.00000 -0.00001 -0.00000 -0.00001 3.13671 D97 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14044 0.00000 0.00000 0.00000 0.00001 -3.14043 D99 3.12750 -0.00000 -0.00001 -0.00000 -0.00002 3.12749 D100 -0.00909 -0.00000 -0.00001 -0.00000 -0.00001 -0.00910 D101 -0.00139 0.00000 -0.00000 0.00000 0.00000 -0.00138 D102 -3.14003 0.00000 0.00000 0.00001 0.00001 -3.14003 D103 3.13525 -0.00000 -0.00001 -0.00000 -0.00001 3.13524 D104 -0.00340 0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14148 -0.00000 -0.00000 -0.00001 -0.00001 3.14147 D108 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00001 3.14133 D111 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D112 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000499 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-2.358007D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578375 5.333644 7.261318 2 9 0 -1.127516 7.968449 3.817472 3 9 0 3.875579 9.622277 3.827628 4 8 0 3.099165 5.642107 4.899171 5 1 0 3.278947 5.389132 3.971782 6 7 0 5.299184 7.394318 0.961983 7 7 0 4.424338 5.993454 2.492912 8 7 0 4.969119 7.070874 3.098462 9 7 0 2.035458 7.549750 8.474670 10 7 0 -0.329183 9.373905 15.481997 11 6 0 4.644302 6.235805 1.212851 12 6 0 5.481503 7.894441 2.169864 13 6 0 4.924542 7.192390 4.546609 14 6 0 3.516956 6.947922 5.055008 15 6 0 2.405380 8.022692 4.909252 16 6 0 1.045704 7.535062 4.562309 17 6 0 0.101551 8.395015 4.137260 18 6 0 0.338437 9.827045 4.264489 19 6 0 1.627528 10.192304 4.201424 20 6 0 2.655293 9.363432 4.345417 21 6 0 3.040070 7.600879 6.286253 22 6 0 2.257469 6.937810 7.349629 23 6 0 0.953222 5.546217 8.843952 24 6 0 1.296803 6.773799 9.340241 25 6 0 0.946978 7.315619 10.666760 26 6 0 0.339272 6.516347 11.643373 27 6 0 0.007376 7.041435 12.881994 28 6 0 0.286453 8.384039 13.162339 29 6 0 0.898661 9.190812 12.197710 30 6 0 1.225262 8.656063 10.960503 31 6 0 -0.054567 8.932910 14.447504 32 1 0 4.320277 5.552538 0.441523 33 1 0 5.958835 8.830796 2.419593 34 1 0 0.815547 6.482145 4.667181 35 1 0 -0.478134 10.461976 4.602331 36 1 0 3.661897 8.394611 6.688468 37 1 0 0.371270 4.765973 9.311865 38 1 0 0.130284 5.471104 11.442013 39 1 0 -0.461959 6.420119 13.636374 40 1 0 1.113107 10.229609 12.422665 41 1 0 1.699571 9.270378 10.204427 42 1 0 5.293361 8.179774 4.814255 43 1 0 5.569285 6.427028 4.988168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111176 0.000000 3 F 5.954809 5.269365 0.000000 4 O 2.826251 4.944367 4.194374 0.000000 5 H 3.703522 5.108189 4.277413 0.977941 0.000000 6 N 7.600818 7.055914 3.899022 4.838572 4.142586 7 N 5.592187 6.039714 3.905247 2.769406 1.965752 8 N 5.643091 6.204157 2.870047 2.963217 2.539217 9 N 2.567542 5.645282 5.410768 4.189841 5.146896 10 N 9.356390 11.775983 12.392176 11.733545 12.703624 11 C 6.840889 6.565058 4.346975 4.040901 3.192609 12 C 6.907604 6.811698 2.883156 4.265871 3.791403 13 C 4.692698 6.145023 2.742555 2.420677 2.508016 14 C 3.351387 4.913664 2.964329 1.379851 1.913075 15 C 3.667033 3.698145 2.426946 2.479642 2.928755 16 C 3.523440 2.337839 3.592272 2.813087 3.152953 17 C 4.616573 1.339712 3.980620 4.140616 4.377049 18 C 5.541578 2.408988 3.569895 5.053528 5.331730 19 C 5.742121 3.561351 2.349125 4.832894 5.084327 20 C 5.089344 4.066245 1.350631 3.788393 4.040248 21 C 2.868390 4.857855 3.290739 2.400891 3.210243 22 C 1.744224 4.999647 4.714778 2.896903 3.853787 23 C 1.714856 5.955013 7.093514 4.491722 5.401084 24 C 2.544650 6.148616 6.719584 4.924666 5.887830 25 C 3.990479 7.186269 7.789165 6.379470 7.346575 26 C 4.704952 8.093503 9.123494 7.339317 8.292504 27 C 6.080838 9.182205 10.178668 8.674258 9.634582 28 C 6.767275 9.460368 10.077296 9.149289 10.118835 29 C 6.301406 8.707925 8.894182 8.408579 9.369334 30 C 4.984689 7.551905 7.670440 7.023901 7.983275 31 C 8.201371 10.727487 11.344736 10.580457 11.550387 32 H 7.353608 6.849241 5.312837 4.622744 3.684264 33 H 7.406808 7.274206 2.636088 4.949116 4.629918 34 H 2.937773 2.589710 4.464199 2.444257 2.783270 35 H 6.131822 2.693581 4.501120 6.009686 6.344052 36 H 3.746830 5.600241 3.120453 3.330845 4.069389 37 H 2.446241 6.533801 8.120389 5.261263 6.112233 38 H 4.426519 8.121109 9.446604 7.186952 8.107105 39 H 6.781204 9.962485 11.192834 9.467081 10.414492 40 H 7.129267 9.175107 9.048468 9.032861 9.976899 41 H 4.916752 7.104972 6.747030 6.577914 7.510284 42 H 5.281069 6.501222 2.250411 3.355810 3.543347 43 H 4.721236 6.970915 3.798040 2.593360 2.712180 6 7 8 9 10 6 N 0.000000 7 N 2.252004 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192468 6.626480 6.143232 0.000000 10 N 15.698028 14.238670 13.664841 7.617197 0.000000 11 C 1.354237 1.321240 2.087672 7.827295 15.433462 12 C 1.319978 2.199025 1.342794 7.193373 14.600197 13 C 3.609803 2.430087 1.453920 4.889190 12.326530 14 C 4.486476 2.880744 2.439665 3.775066 11.375424 15 C 4.934560 3.746023 3.279889 3.615622 11.003933 16 C 5.574428 4.251367 4.213253 4.035641 11.158460 17 C 6.172453 5.211321 5.150308 4.823650 11.395034 18 C 6.436903 5.876179 5.513557 5.078540 11.246489 19 C 5.639482 5.326490 4.703837 5.040846 11.478232 20 C 4.723896 4.232971 3.487765 4.552402 11.529554 21 C 5.787410 4.346199 3.763528 2.408533 9.952748 22 C 7.089602 5.401373 5.044122 1.299799 8.874724 23 C 9.188488 7.251508 7.173748 2.306892 7.769131 24 C 9.305875 7.568112 7.248031 1.377289 6.864805 25 C 10.636287 8.980642 8.574185 2.458630 5.389957 26 C 11.809474 10.034547 9.734397 3.739739 4.831925 27 C 13.046625 11.337585 10.969834 4.878115 3.509088 28 C 13.227083 11.690751 11.177360 5.072405 2.596084 29 C 12.199736 10.809098 10.191128 4.224502 3.511077 30 C 10.870108 9.435235 8.851043 2.838963 4.834822 31 C 14.590723 13.100124 12.550114 6.477351 1.157612 32 H 2.149719 2.100817 3.128205 8.587241 16.199882 33 H 2.150171 3.226541 2.130194 7.327886 14.507257 34 H 5.887576 4.241419 4.478799 4.138229 11.253130 35 H 7.485991 6.960716 6.590430 5.458408 10.934954 36 H 6.039364 4.893828 4.043420 2.559221 9.706384 37 H 10.045550 8.026966 8.065925 3.349602 7.732671 38 H 11.842606 9.939726 9.776933 4.093358 5.635994 39 H 13.956361 12.175166 11.872981 5.844343 3.485514 40 H 12.526347 11.292000 10.572947 4.859943 3.488831 41 H 10.094533 8.810792 8.125423 2.462811 5.655024 42 H 3.931536 3.305122 2.068511 4.940597 12.117741 43 H 4.149551 2.779424 2.084641 5.089611 12.393403 11 12 13 14 15 11 C 0.000000 12 C 2.089941 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066964 3.616545 1.516420 0.000000 15 C 4.676443 4.121071 2.677141 1.553054 0.000000 16 C 5.084963 5.052649 3.893977 2.587388 1.485554 17 C 5.818157 5.750227 4.987496 3.821169 2.458094 18 C 6.383571 5.879927 5.296541 4.360877 2.818450 19 C 5.803997 4.925499 4.470899 3.850268 2.411077 20 C 4.852956 3.857257 3.146965 2.660953 1.475788 21 C 5.493305 4.794938 2.597009 1.473002 1.573814 22 C 6.621921 6.175719 3.877500 2.617574 2.674750 23 C 8.504899 8.400175 6.078521 4.784726 4.870684 24 C 8.806228 8.377461 6.026160 4.829349 4.735223 25 C 10.208457 9.648533 7.300167 6.183183 5.981287 26 C 11.287506 10.866879 8.476190 7.327380 7.203213 27 C 12.582489 12.059992 9.678840 8.578322 8.383192 28 C 12.899458 12.168104 9.857114 8.844625 8.528416 29 C 11.976186 11.101384 8.873599 7.931218 7.533680 30 C 10.609628 9.796478 7.547519 6.560829 6.197699 31 C 14.300692 13.508032 11.218229 10.242799 9.892325 32 H 1.080182 3.133707 4.461612 4.886376 5.452439 33 H 3.149318 1.080264 2.877209 4.056278 4.413442 34 H 5.162600 5.477437 4.171669 2.768569 2.226983 35 H 7.455766 6.930109 6.315236 5.339873 3.789322 36 H 5.967239 4.896827 2.761732 2.186802 2.209698 37 H 9.274332 9.322552 7.023350 5.725126 5.841817 38 H 11.207002 10.976377 8.572883 7.378643 7.373170 39 H 13.433235 12.999200 10.594084 9.473657 9.324834 40 H 12.412887 11.386651 9.261965 8.416076 7.936740 41 H 9.936223 8.986124 6.835889 5.934071 5.485779 42 H 4.143719 2.666386 1.087470 2.175094 2.893809 43 H 3.891681 3.178654 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417045 1.457056 0.000000 19 C 2.744029 2.358596 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637008 3.726086 4.042544 3.613484 2.649809 22 C 3.097457 4.134095 4.642031 4.571625 3.881648 23 C 4.721919 5.567220 6.298804 6.602567 6.140439 24 C 4.844709 5.579245 6.000336 6.180857 5.787915 25 C 6.109192 6.671897 6.904104 7.109081 6.860849 26 C 7.188762 7.741294 8.087562 8.399695 8.168844 27 C 8.398747 8.849374 9.062594 9.375776 9.234516 28 C 8.675122 9.026979 9.014250 9.239389 9.181978 29 C 7.814249 8.138767 7.978386 8.091652 8.048233 30 C 6.498136 6.920080 6.855235 6.943126 6.804757 31 C 10.043986 10.325446 10.229747 10.459334 10.468087 32 H 5.624421 6.287750 6.981513 6.550968 5.703988 33 H 5.514437 6.119482 5.998751 4.877381 3.860814 34 H 1.082869 2.109426 3.402668 3.826425 3.433659 35 H 3.300078 2.196510 1.088147 2.160385 3.330341 36 H 3.479057 4.380037 4.355791 3.681812 2.727957 37 H 5.539042 6.326075 7.147833 7.559091 7.142758 38 H 7.240735 7.868258 8.398476 8.772548 8.478653 39 H 9.265786 9.718586 10.003999 10.373698 10.232410 40 H 8.309653 8.546164 8.204755 8.237404 8.268648 41 H 5.939054 6.334859 6.119266 6.073811 5.937176 42 H 4.303687 5.240185 5.250429 4.226602 2.929207 43 H 4.676739 5.873086 6.280573 5.507606 4.186519 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721584 3.025698 2.507502 1.400684 27 C 7.281072 5.973334 4.408638 3.778660 2.421836 28 C 7.448242 6.305876 5.210210 4.268737 2.793874 29 C 6.485279 5.516001 4.953155 3.763722 2.421258 30 C 5.124017 4.129922 3.771596 2.484610 1.400184 31 C 8.829332 7.726950 6.624585 5.707197 4.232345 32 H 6.324199 7.341395 9.051956 9.477344 10.910686 33 H 4.998294 6.448935 8.781629 8.594250 9.768840 34 H 2.970095 3.079334 4.282562 4.706821 6.058623 35 H 4.837275 5.239363 6.648671 6.261058 6.979098 36 H 1.085567 2.128807 4.482898 3.905458 4.935769 37 H 4.930873 3.482096 1.079996 2.211058 2.944126 38 H 6.291634 4.839809 2.726314 2.734086 2.161074 39 H 8.226948 6.869239 5.072844 4.655652 3.406704 40 H 6.948307 6.154771 5.896348 4.634405 3.406192 41 H 4.465003 3.728538 4.034514 2.672443 2.145048 42 H 2.753038 4.145749 6.481581 6.199499 7.340955 43 H 3.075692 4.099454 6.078728 6.108591 7.375752 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438472 2.456976 3.724753 32 H 11.927229 13.250783 13.642151 12.773114 11.395610 33 H 11.046008 12.168957 12.156566 11.015741 9.766492 34 H 6.992516 8.273398 8.721517 8.003291 6.670809 35 H 8.112486 8.971547 8.841729 7.823121 6.825631 36 H 6.254503 7.317539 7.301010 6.214593 4.925021 37 H 2.915607 4.249232 5.284292 5.308997 4.310465 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873815 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599235 9.712150 9.736599 8.651647 7.385976 43 H 8.464796 9.675992 9.927501 9.023898 7.714137 31 32 33 34 35 31 C 0.000000 32 H 15.057679 0.000000 33 H 13.447753 4.164686 0.000000 34 H 10.120182 5.568077 6.084507 0.000000 35 H 9.972206 8.027432 6.989969 4.185317 0.000000 36 H 8.620007 6.894575 4.867183 3.980557 5.076005 37 H 6.627178 9.741474 9.759461 4.971490 7.439466 38 H 4.588163 11.771723 11.254492 6.884050 8.488830 39 H 2.671707 14.061528 13.147400 9.059928 9.897010 40 H 2.672988 13.255516 11.202643 8.618560 7.983964 41 H 4.603758 10.770549 8.884717 6.262335 6.127462 42 H 11.043869 5.193270 2.569259 4.791074 6.209953 43 H 11.286549 4.795492 3.539410 4.764882 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604193 2.256727 0.000000 39 H 8.317344 4.704449 2.463047 0.000000 40 H 6.537933 6.330776 4.956913 4.297225 0.000000 41 H 4.120639 4.780242 4.292873 4.957262 2.486895 42 H 2.494093 7.490628 8.827311 10.679413 8.919880 43 H 3.224985 6.962243 8.494035 10.543596 9.465141 41 42 43 41 H 0.000000 42 H 6.569528 0.000000 43 H 7.090041 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253080 0.0636598 0.0617092 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4360177263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000210 0.000137 -0.000094 Rot= 1.000000 -0.000003 0.000000 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2244 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2769 1244. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001999 -0.000000258 0.000000069 2 9 -0.000000844 -0.000002859 0.000000239 3 9 -0.000002151 0.000001146 -0.000000134 4 8 0.000001132 0.000000815 0.000000448 5 1 0.000001584 0.000000733 -0.000000342 6 7 -0.000000594 0.000002045 -0.000000209 7 7 0.000000645 0.000001813 -0.000000253 8 7 0.000000201 0.000001853 -0.000000265 9 7 0.000000206 -0.000000093 -0.000000126 10 7 -0.000000279 -0.000001725 0.000000147 11 6 0.000000403 0.000001575 -0.000000348 12 6 -0.000000956 0.000002757 -0.000000276 13 6 -0.000000162 0.000002249 -0.000000386 14 6 0.000000411 0.000001093 -0.000000335 15 6 -0.000000511 0.000000005 -0.000000038 16 6 -0.000000401 -0.000001085 0.000000147 17 6 -0.000000823 -0.000001731 0.000000474 18 6 -0.000001997 -0.000001530 -0.000000009 19 6 -0.000002409 -0.000000957 0.000000083 20 6 -0.000001569 0.000000714 -0.000000378 21 6 -0.000000219 0.000000562 0.000000074 22 6 0.000000556 0.000000048 -0.000000050 23 6 0.000001839 -0.000000828 0.000000293 24 6 0.000000971 -0.000000643 0.000000128 25 6 0.000000642 -0.000000804 0.000000259 26 6 0.000001442 -0.000001183 0.000000304 27 6 0.000001229 -0.000001342 0.000000235 28 6 0.000000185 -0.000001353 0.000000120 29 6 -0.000000713 -0.000000881 0.000000186 30 6 -0.000000435 -0.000000615 0.000000031 31 6 -0.000000313 -0.000001352 0.000000312 32 1 0.000000845 0.000001455 -0.000000270 33 1 -0.000001523 0.000002902 -0.000000568 34 1 0.000000636 -0.000001172 0.000000182 35 1 -0.000002663 -0.000002111 0.000000227 36 1 -0.000000639 0.000001219 -0.000000244 37 1 0.000002535 -0.000001402 0.000000370 38 1 0.000002294 -0.000001525 0.000000311 39 1 0.000001753 -0.000001841 0.000000389 40 1 -0.000001434 -0.000000587 0.000000028 41 1 -0.000000909 -0.000000204 -0.000000057 42 1 -0.000000677 0.000002487 -0.000000435 43 1 0.000000713 0.000002612 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002902 RMS 0.000001144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000083 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 78 80 DE= -3.05D-10 DEPred=-2.36D-10 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.70D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00063 0.00138 0.00300 0.01013 0.01045 Eigenvalues --- 0.01256 0.01607 0.01641 0.01687 0.01812 Eigenvalues --- 0.01874 0.01922 0.02004 0.02060 0.02096 Eigenvalues --- 0.02136 0.02146 0.02165 0.02191 0.02204 Eigenvalues --- 0.02217 0.02254 0.02300 0.02364 0.02467 Eigenvalues --- 0.02508 0.02539 0.02611 0.02658 0.03375 Eigenvalues --- 0.03415 0.03737 0.04735 0.05261 0.05789 Eigenvalues --- 0.05958 0.06278 0.06505 0.07175 0.07512 Eigenvalues --- 0.08235 0.08667 0.09211 0.09786 0.12035 Eigenvalues --- 0.13258 0.14394 0.15309 0.15820 0.15962 Eigenvalues --- 0.16000 0.16009 0.16022 0.16034 0.16128 Eigenvalues --- 0.16156 0.17189 0.18313 0.20343 0.21392 Eigenvalues --- 0.21998 0.22204 0.22612 0.22955 0.23760 Eigenvalues --- 0.23798 0.24238 0.24546 0.24702 0.25010 Eigenvalues --- 0.25159 0.25399 0.25990 0.27206 0.28723 Eigenvalues --- 0.29086 0.29810 0.30526 0.31475 0.33030 Eigenvalues --- 0.33416 0.33515 0.34214 0.34719 0.34910 Eigenvalues --- 0.35111 0.35189 0.35274 0.35390 0.35437 Eigenvalues --- 0.35464 0.35540 0.35640 0.35919 0.35986 Eigenvalues --- 0.36184 0.36872 0.38116 0.40110 0.42178 Eigenvalues --- 0.42511 0.43370 0.45584 0.45802 0.46129 Eigenvalues --- 0.46830 0.48108 0.48344 0.49133 0.49243 Eigenvalues --- 0.50914 0.51326 0.52371 0.53187 0.53909 Eigenvalues --- 0.55222 0.56241 0.57080 0.60005 0.61732 Eigenvalues --- 0.64428 0.67666 1.29639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-8.25735271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.32472609D-04 Quartic linear search produced a step of 0.23268. Iteration 1 RMS(Cart)= 0.00004083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29611 -0.00000 -0.00000 0.00000 -0.00000 3.29610 R2 3.24061 0.00000 -0.00000 0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 0.00000 0.00000 2.74751 R13 2.45626 -0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 -0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 -0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05502 0.00000 -0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00001 -0.00001 2.93484 R22 2.78357 -0.00000 -0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 -0.00000 0.00000 0.00000 2.80729 R24 2.78883 0.00000 -0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 -0.00000 -0.00000 2.97407 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 -0.00000 -0.00000 0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 -0.00000 0.00000 -0.00000 0.00000 2.58506 R35 2.04090 0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 -0.00000 0.00000 0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 0.00000 0.00000 2.64691 R38 2.64596 -0.00000 -0.00000 0.00000 0.00000 2.64597 R39 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 -0.00000 -0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 0.00000 -0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 0.00000 1.87155 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 0.00000 -0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 -0.00000 0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 -0.00000 0.00000 2.27738 A8 1.95016 -0.00000 -0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 -0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 -0.00000 0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A13 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 -0.00000 -0.00000 0.00000 -0.00000 1.90237 A18 1.95916 0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 -0.00000 0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 -0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 0.00000 -0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 -0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 -0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 0.00000 -0.00000 -0.00000 -0.00000 2.10515 A26 2.03739 -0.00000 -0.00000 0.00000 0.00000 2.03740 A27 2.14523 0.00000 -0.00000 0.00000 -0.00000 2.14523 A28 1.94333 0.00000 -0.00000 -0.00000 -0.00000 1.94333 A29 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10538 0.00000 0.00000 -0.00000 -0.00000 2.10537 A31 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A32 2.08413 0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 0.00000 -0.00000 0.00000 0.00000 2.09755 A34 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07479 0.00000 -0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 -0.00000 0.00000 -0.00000 -0.00000 2.07867 A37 2.00400 -0.00000 -0.00000 -0.00001 -0.00001 2.00399 A38 2.06984 0.00000 -0.00000 0.00000 0.00000 2.06984 A39 2.18573 -0.00000 0.00000 0.00000 0.00000 2.18573 A40 2.17565 0.00000 0.00000 0.00001 0.00001 2.17566 A41 2.06415 -0.00000 -0.00000 0.00000 0.00000 2.06415 A42 2.13883 0.00000 -0.00000 0.00000 0.00000 2.13883 A43 2.06842 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-0.00000 2.10707 A62 2.09901 -0.00000 -0.00000 0.00000 -0.00000 2.09901 A63 2.07706 0.00000 0.00000 -0.00000 0.00000 2.07706 A64 2.08838 0.00000 -0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 -0.00000 -0.00000 0.00000 0.00000 2.09055 A67 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A68 2.09173 -0.00000 -0.00000 -0.00000 -0.00000 2.09173 A69 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 0.00000 -0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 -0.00000 -0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 -0.00000 -0.00000 -0.00000 -0.00000 2.10539 A74 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A75 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 A77 3.14171 0.00000 0.00000 -0.00000 0.00000 3.14171 D1 0.01120 -0.00000 0.00000 -0.00000 0.00000 0.01120 D2 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D3 -0.01256 -0.00000 -0.00000 0.00000 -0.00000 -0.01257 D4 3.12432 0.00000 -0.00000 0.00000 -0.00000 3.12432 D5 -0.87222 0.00000 0.00001 0.00000 0.00002 -0.87221 D6 1.68096 0.00000 0.00002 0.00001 0.00002 1.68099 D7 2.90134 0.00000 0.00001 0.00001 0.00002 2.90137 D8 -0.00777 -0.00000 -0.00000 -0.00000 -0.00000 -0.00777 D9 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D10 0.00721 0.00000 0.00000 0.00000 0.00000 0.00722 D11 -3.12391 -0.00000 -0.00000 -0.00000 -0.00000 -3.12391 D12 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D13 3.13386 0.00000 -0.00000 0.00000 -0.00000 3.13386 D14 0.00502 -0.00000 -0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 -0.00000 -0.00000 -0.00000 -0.00000 -3.13665 D16 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D17 3.12694 -0.00000 0.00000 0.00000 0.00000 3.12694 D18 -3.13769 -0.00000 0.00000 -0.00000 0.00000 -3.13769 D19 -0.00604 0.00000 0.00001 -0.00000 0.00000 -0.00604 D20 -0.86288 0.00000 -0.00001 0.00000 -0.00001 -0.86289 D21 -3.01218 -0.00000 -0.00001 0.00000 -0.00001 -3.01219 D22 1.19223 -0.00000 -0.00001 0.00000 -0.00001 1.19222 D23 2.26933 0.00000 -0.00002 0.00000 -0.00001 2.26932 D24 0.12003 -0.00000 -0.00002 0.00001 -0.00001 0.12002 D25 -1.95874 -0.00000 -0.00002 0.00001 -0.00001 -1.95876 D26 -0.00649 0.00000 0.00000 -0.00000 0.00000 -0.00649 D27 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D28 -0.00362 -0.00000 -0.00000 0.00000 -0.00000 -0.00362 D29 -3.13753 -0.00000 -0.00000 -0.00000 -0.00000 -3.13754 D30 1.18935 -0.00000 -0.00000 -0.00001 -0.00001 1.18934 D31 -1.32371 -0.00000 -0.00001 -0.00001 -0.00002 -1.32372 D32 -2.62642 -0.00000 -0.00001 -0.00001 -0.00002 -2.62644 D33 -2.98732 -0.00000 -0.00000 -0.00001 -0.00001 -2.98733 D34 0.78281 -0.00000 -0.00000 -0.00001 -0.00002 0.78279 D35 -0.51990 -0.00000 -0.00000 -0.00001 -0.00002 -0.51992 D36 -0.88286 0.00000 -0.00000 -0.00001 -0.00001 -0.88287 D37 2.88727 0.00000 -0.00000 -0.00001 -0.00002 2.88725 D38 1.58456 -0.00000 -0.00000 -0.00001 -0.00002 1.58454 D39 -0.04596 -0.00000 -0.00000 0.00000 -0.00000 -0.04596 D40 -2.56341 -0.00000 -0.00000 -0.00000 -0.00000 -2.56341 D41 2.45548 -0.00000 -0.00000 0.00001 0.00000 2.45549 D42 -0.06197 -0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07342 0.00000 0.00000 -0.00000 0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38611 0.00000 0.00001 0.00000 0.00001 -2.38610 D46 0.20133 -0.00000 0.00000 -0.00000 0.00000 0.20133 D47 -2.89082 -0.00000 0.00000 -0.00002 -0.00002 -2.89084 D48 0.26532 -0.00000 0.00000 -0.00002 -0.00002 0.26530 D49 -0.30398 0.00000 0.00000 -0.00001 -0.00001 -0.30399 D50 2.85216 -0.00000 -0.00000 -0.00001 -0.00001 2.85214 D51 2.26905 0.00000 0.00000 -0.00002 -0.00002 2.26903 D52 -0.85800 0.00000 0.00000 -0.00002 -0.00002 -0.85802 D53 0.10421 -0.00000 -0.00000 0.00003 0.00003 0.10423 D54 3.08565 -0.00000 -0.00000 0.00002 0.00002 3.08567 D55 -2.44256 -0.00000 -0.00000 0.00002 0.00002 -2.44253 D56 0.53889 -0.00000 -0.00000 0.00001 0.00001 0.53890 D57 1.27786 -0.00000 -0.00000 0.00003 0.00003 1.27789 D58 -2.02388 -0.00000 -0.00000 0.00002 0.00002 -2.02387 D59 -0.19089 0.00000 0.00000 0.00001 0.00001 -0.19087 D60 -2.54820 0.00000 -0.00000 0.00001 0.00001 -2.54820 D61 2.32853 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 -0.00000 0.00000 -0.00000 3.13831 D64 -0.20460 0.00000 -0.00000 0.00001 0.00000 -0.20459 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92233 0.00000 0.00000 0.00000 0.00001 2.92234 D67 -2.82167 0.00000 0.00000 0.00001 0.00001 -2.82166 D68 0.53947 0.00000 0.00000 0.00001 0.00001 0.53948 D69 0.51687 -0.00000 -0.00000 0.00000 0.00000 0.51687 D70 -2.40518 -0.00000 -0.00000 0.00001 0.00001 -2.40517 D71 -0.28359 0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 0.00000 0.00000 -0.00001 -0.00001 2.62168 D73 2.71971 0.00000 -0.00000 -0.00002 -0.00002 2.71969 D74 -0.25449 0.00000 0.00000 -0.00001 -0.00001 -0.25449 D75 -0.14569 -0.00000 -0.00002 -0.00001 -0.00003 -0.14572 D76 2.98320 -0.00000 -0.00002 -0.00002 -0.00003 2.98316 D77 1.17055 -0.00000 -0.00001 -0.00002 -0.00003 1.17052 D78 -1.98374 -0.00000 -0.00002 -0.00002 -0.00004 -1.98378 D79 -2.75768 0.00000 -0.00001 -0.00001 -0.00002 -2.75770 D80 0.37121 -0.00000 -0.00001 -0.00001 -0.00003 0.37118 D81 0.01200 0.00000 0.00000 -0.00000 0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00001 -3.13796 D83 -3.12439 -0.00000 0.00000 -0.00000 0.00000 -3.12438 D84 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D85 -3.00628 0.00000 0.00003 -0.00001 0.00002 -3.00626 D86 0.13599 0.00000 0.00003 -0.00001 0.00002 0.13601 D87 0.14403 0.00000 0.00003 -0.00001 0.00002 0.14404 D88 -2.99688 -0.00000 0.00003 -0.00001 0.00001 -2.99687 D89 -3.13338 -0.00000 -0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 -0.00000 0.00000 0.01860 D91 0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 -0.00000 0.00000 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 -0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 -0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 0.00000 -0.00000 0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13941 -0.00000 -0.00000 -0.00000 -0.00000 -3.13941 D112 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 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 0.000041 0.000004 NO Predicted change in Energy=-1.992330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578317 5.333681 7.261293 2 9 0 -1.127530 7.968458 3.817430 3 9 0 3.875558 9.622280 3.827583 4 8 0 3.099153 5.642124 4.899176 5 1 0 3.278965 5.389134 3.971797 6 7 0 5.299231 7.394268 0.962001 7 7 0 4.424386 5.993421 2.492946 8 7 0 4.969136 7.070865 3.098482 9 7 0 2.035434 7.549769 8.474664 10 7 0 -0.329106 9.373853 15.482044 11 6 0 4.644368 6.235747 1.212883 12 6 0 5.481519 7.894422 2.169874 13 6 0 4.924530 7.192411 4.546626 14 6 0 3.516939 6.947943 5.055006 15 6 0 2.405362 8.022704 4.909229 16 6 0 1.045688 7.535072 4.562276 17 6 0 0.101534 8.395024 4.137228 18 6 0 0.338419 9.827056 4.264461 19 6 0 1.627510 10.192310 4.201396 20 6 0 2.655278 9.363442 4.345387 21 6 0 3.040035 7.600907 6.286241 22 6 0 2.257430 6.937838 7.349615 23 6 0 0.953176 5.546244 8.843932 24 6 0 1.296776 6.773817 9.340232 25 6 0 0.946971 7.315624 10.666761 26 6 0 0.339284 6.516340 11.643377 27 6 0 0.007408 7.041414 12.882009 28 6 0 0.286487 8.384015 13.162363 29 6 0 0.898676 9.190801 12.197732 30 6 0 1.225256 8.656066 10.960513 31 6 0 -0.054510 8.932871 14.447540 32 1 0 4.320369 5.552457 0.441565 33 1 0 5.958829 8.830791 2.419589 34 1 0 0.815535 6.482153 4.667139 35 1 0 -0.478151 10.461987 4.602308 36 1 0 3.661855 8.394642 6.688459 37 1 0 0.371217 4.766003 9.311841 38 1 0 0.130298 5.471098 11.442010 39 1 0 -0.461912 6.420088 13.636390 40 1 0 1.113123 10.229596 12.422695 41 1 0 1.699551 9.270390 10.204436 42 1 0 5.293336 8.179806 4.814257 43 1 0 5.569273 6.427066 4.988213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111149 0.000000 3 F 5.954810 5.269357 0.000000 4 O 2.826248 4.944376 4.194372 0.000000 5 H 3.703520 5.108223 4.277411 0.977941 0.000000 6 N 7.600809 7.055949 3.899031 4.838564 4.142572 7 N 5.592182 6.039767 3.905263 2.769403 1.965744 8 N 5.643089 6.204183 2.870056 2.963214 2.539207 9 N 2.567542 5.645305 5.410797 4.189836 5.146895 10 N 9.356388 11.776070 12.392230 11.733535 12.703619 11 C 6.840881 6.565116 4.346991 4.040895 3.192598 12 C 6.907599 6.811714 2.883158 4.265865 3.791389 13 C 4.692701 6.145031 2.742558 2.420678 2.508011 14 C 3.351387 4.913668 2.964331 1.379851 1.913075 15 C 3.667023 3.698147 2.426948 2.479639 2.928763 16 C 3.523423 2.337839 3.592267 2.813090 3.152974 17 C 4.616546 1.339712 3.980615 4.140622 4.377078 18 C 5.541549 2.408989 3.569895 5.053531 5.331755 19 C 5.742095 3.561346 2.349126 4.832890 5.084340 20 C 5.089335 4.066245 1.350631 3.788393 4.040257 21 C 2.868390 4.857851 3.290752 2.400891 3.210246 22 C 1.744224 4.999646 4.714793 2.896899 3.853787 23 C 1.714856 5.955013 7.093528 4.491716 5.401082 24 C 2.544650 6.148639 6.719610 4.924659 5.887827 25 C 3.990478 7.186313 7.789201 6.379462 7.346571 26 C 4.704949 8.093556 9.123527 7.339304 8.292494 27 C 6.080835 9.182270 10.178707 8.674245 9.634573 28 C 6.767274 9.460439 10.077343 9.149280 10.118831 29 C 6.301406 8.707991 8.894234 8.408575 9.369336 30 C 4.984689 7.551957 7.670487 7.023898 7.983277 31 C 8.201368 10.727568 11.344788 10.580447 11.550382 32 H 7.353597 6.849316 5.312856 4.622738 3.684254 33 H 7.406805 7.274205 2.636080 4.949111 4.629905 34 H 2.937764 2.589712 4.464190 2.444259 2.783286 35 H 6.131785 2.693587 4.501121 6.009685 6.344076 36 H 3.746832 5.600236 3.120476 3.330844 4.069390 37 H 2.446241 6.533798 8.120401 5.261258 6.112231 38 H 4.426515 8.121155 9.446628 7.186934 8.107090 39 H 6.781200 9.962554 11.192872 9.467065 10.414480 40 H 7.129268 9.175176 9.048526 9.032859 9.976904 41 H 4.916754 7.105017 6.747080 6.577917 7.510292 42 H 5.281077 6.501219 2.250411 3.355812 3.543342 43 H 4.721241 6.970925 3.798042 2.593367 2.712179 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192476 6.626481 6.143231 0.000000 10 N 15.698044 14.238668 13.664835 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827301 15.433473 12 C 1.319978 2.199025 1.342794 7.193376 14.600204 13 C 3.609804 2.430087 1.453920 4.889179 12.326506 14 C 4.486476 2.880750 2.439667 3.775064 11.375422 15 C 4.934574 3.746047 3.279899 3.615639 11.003969 16 C 5.574445 4.251401 4.213268 4.035665 11.158517 17 C 6.172490 5.211373 5.150334 4.823669 11.395104 18 C 6.436953 5.876236 5.513587 5.078553 11.246561 19 C 5.639526 5.326535 4.703860 5.040857 11.478294 20 C 4.723922 4.233004 3.487782 4.552422 11.529604 21 C 5.787418 4.346208 3.763534 2.408533 9.952750 22 C 7.089604 5.401375 5.044123 1.299799 8.874725 23 C 9.188484 7.251503 7.173744 2.306892 7.769128 24 C 9.305878 7.568109 7.248028 1.377289 6.864804 25 C 10.636293 8.980640 8.574181 2.458631 5.389956 26 C 11.809472 10.034535 9.734386 3.739739 4.831924 27 C 13.046628 11.337575 10.969823 4.878115 3.509087 28 C 13.227095 11.690748 11.177355 5.072406 2.596084 29 C 12.199757 10.809104 10.191130 4.224505 3.511077 30 C 10.870127 9.435242 8.851047 2.838966 4.834821 31 C 14.590737 13.100122 12.550108 6.477352 1.157612 32 H 2.149719 2.100817 3.128205 8.587250 16.199897 33 H 2.150171 3.226541 2.130195 7.327890 14.507266 34 H 5.887574 4.241436 4.478802 4.138261 11.253190 35 H 7.486046 6.960772 6.590458 5.458413 10.935031 36 H 6.039377 4.893837 4.043427 2.559216 9.706377 37 H 10.045543 8.026958 8.065921 3.349602 7.732666 38 H 11.842594 9.939706 9.776915 4.093355 5.635993 39 H 13.956358 12.175150 11.872965 5.844342 3.485513 40 H 12.526376 11.292012 10.572954 4.859946 3.488831 41 H 10.094560 8.810808 8.125434 2.462817 5.655024 42 H 3.931537 3.305122 2.068511 4.940592 12.117726 43 H 4.149553 2.779420 2.084641 5.089580 12.393341 11 12 13 14 15 11 C 0.000000 12 C 2.089941 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066968 3.616543 1.516420 0.000000 15 C 4.676466 4.121075 2.677139 1.553051 0.000000 16 C 5.084995 5.052655 3.893980 2.587390 1.485556 17 C 5.818213 5.750245 4.987502 3.821172 2.458095 18 C 6.383637 5.879953 5.296545 4.360877 2.818451 19 C 5.804053 4.925521 4.470897 3.850261 2.411072 20 C 4.852992 3.857268 3.146964 2.660950 1.475789 21 C 5.493315 4.794943 2.597009 1.473004 1.573813 22 C 6.621924 6.175720 3.877496 2.617574 2.674753 23 C 8.504894 8.400172 6.078517 4.784726 4.870687 24 C 8.806230 8.377461 6.026150 4.829348 4.735237 25 C 10.208462 9.648535 7.300152 6.183181 5.981309 26 C 11.287501 10.866874 8.476169 7.327374 7.203233 27 C 12.582487 12.059990 9.678817 8.578317 8.383218 28 C 12.899467 12.168109 9.857094 8.844623 8.528447 29 C 11.976204 11.101396 8.873584 7.931220 7.533713 30 C 10.609644 9.796490 7.547507 6.560831 6.197729 31 C 14.300702 13.508038 11.218206 10.242797 9.892359 32 H 1.080182 3.133707 4.461612 4.886381 5.452467 33 H 3.149318 1.080264 2.877211 4.056275 4.413438 34 H 5.162611 5.477430 4.171670 2.768571 2.226984 35 H 7.455837 6.930137 6.315235 5.339868 3.789321 36 H 5.967251 4.896836 2.761731 2.186803 2.209699 37 H 9.274324 9.322547 7.023346 5.725126 5.841818 38 H 11.206986 10.976364 8.572859 7.378633 7.373184 39 H 13.433227 12.999193 10.594058 9.473649 9.324858 40 H 12.412912 11.386670 9.261953 8.416081 7.936777 41 H 9.936248 8.986143 6.835884 5.934079 5.485810 42 H 4.143720 2.666387 1.087470 2.175094 2.893802 43 H 3.891680 3.178659 1.093822 2.118455 3.544380 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417047 1.457058 0.000000 19 C 2.744023 2.358591 1.341321 0.000000 20 C 2.445559 2.739119 2.364175 1.328180 0.000000 21 C 2.637008 3.726080 4.042532 3.613471 2.649808 22 C 3.097461 4.134091 4.642021 4.571615 3.881652 23 C 4.721925 5.567217 6.298796 6.602559 6.140444 24 C 4.844731 5.579262 6.000347 6.180866 5.787932 25 C 6.109226 6.671932 6.904134 7.109107 6.860878 26 C 7.188798 7.741334 8.087598 8.399724 8.168873 27 C 8.398790 8.849425 9.062643 9.375815 9.234551 28 C 8.675171 9.027037 9.014306 9.239437 9.182021 29 C 7.814297 8.138822 7.978440 8.091700 8.048278 30 C 6.498178 6.920124 6.855276 6.943163 6.804795 31 C 10.044039 10.325511 10.229812 10.459390 10.468135 32 H 5.624461 6.287820 6.981595 6.551035 5.704031 33 H 5.514431 6.119484 5.998759 4.877386 3.860812 34 H 1.082869 2.109426 3.402670 3.826419 3.433658 35 H 3.300079 2.196513 1.088147 2.160385 3.330343 36 H 3.479058 4.380030 4.355778 3.681799 2.727958 37 H 5.539045 6.326069 7.147823 7.559082 7.142762 38 H 7.240764 7.868292 8.398505 8.772569 8.478675 39 H 9.265829 9.718638 10.004050 10.373738 10.232445 40 H 8.309704 8.546223 8.204814 8.237459 8.268698 41 H 5.939094 6.334899 6.119302 6.073847 5.937216 42 H 4.303683 5.240181 5.250420 4.226589 2.929195 43 H 4.676743 5.873092 6.280572 5.507598 4.186514 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888239 2.422932 0.000000 24 C 3.612463 2.216374 1.367957 0.000000 25 C 4.863256 3.586571 2.540364 1.474992 0.000000 26 C 6.096659 4.721583 3.025697 2.507502 1.400685 27 C 7.281072 5.973333 4.408636 3.778659 2.421836 28 C 7.448244 6.305877 5.210208 4.268737 2.793873 29 C 6.485284 5.516004 4.953154 3.763722 2.421258 30 C 5.124022 4.129925 3.771595 2.484611 1.400185 31 C 8.829334 7.726951 6.624582 5.707196 4.232344 32 H 6.324211 7.341399 9.051950 9.477347 10.910693 33 H 4.998297 6.448936 8.781628 8.594252 9.768843 34 H 2.970102 3.079349 4.282578 4.706852 6.058665 35 H 4.837256 5.239344 6.648654 6.261062 6.979124 36 H 1.085566 2.128806 4.482899 3.905454 4.935764 37 H 4.930874 3.482097 1.079996 2.211058 2.944124 38 H 6.291630 4.839805 2.726313 2.734085 2.161074 39 H 8.226947 6.869238 5.072842 4.655651 3.406703 40 H 6.948313 6.154774 5.896347 4.634406 3.406191 41 H 4.465011 3.728543 4.034515 2.672444 2.145048 42 H 2.753039 4.145750 6.481583 6.199495 7.340947 43 H 3.075683 4.099440 6.078715 6.108562 7.375712 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414473 2.789695 2.409033 1.386833 0.000000 31 C 3.722637 2.456080 1.438472 2.456975 3.724752 32 H 11.927225 13.250784 13.642163 12.773136 11.395630 33 H 11.046005 12.168957 12.156572 11.015754 9.766505 34 H 6.992559 8.273447 8.721571 8.003344 6.670857 35 H 8.112521 8.971596 8.841786 7.823174 6.825667 36 H 6.254496 7.317532 7.301004 6.214589 4.925018 37 H 2.915606 4.249229 5.284289 5.308994 4.310463 38 H 1.084783 2.134149 3.386606 3.872688 3.402175 39 H 2.150181 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405596 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395841 2.149643 1.083514 42 H 8.599223 9.712136 9.736586 8.651639 7.385971 43 H 8.464748 9.675938 9.927447 9.023850 7.714097 31 32 33 34 35 31 C 0.000000 32 H 15.057692 0.000000 33 H 13.447761 4.164686 0.000000 34 H 10.120239 5.568094 6.084493 0.000000 35 H 9.972275 8.027519 6.989977 4.185320 0.000000 36 H 8.620000 6.894588 4.867192 3.980563 5.075982 37 H 6.627174 9.741463 9.759459 4.971503 7.439446 38 H 4.588163 11.771708 11.254483 6.884087 8.488858 39 H 2.671707 14.061522 13.147396 9.059977 9.897063 40 H 2.672988 13.255547 11.202662 8.618615 7.984022 41 H 4.603757 10.770579 8.884736 6.262381 6.127490 42 H 11.043854 5.193270 2.569260 4.791072 6.209939 43 H 11.286490 4.795489 3.539417 4.764887 7.280168 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604185 2.256728 0.000000 39 H 8.317335 4.704447 2.463047 0.000000 40 H 6.537932 6.330772 4.956913 4.297225 0.000000 41 H 4.120639 4.780240 4.292874 4.957262 2.486894 42 H 2.494097 7.490632 8.827297 10.679397 8.919873 43 H 3.224971 6.962232 8.493987 10.543538 9.465095 41 42 43 41 H 0.000000 42 H 6.569528 0.000000 43 H 7.090009 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253059 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4342548158 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000066 0.000035 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2751 1320. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3396 2637. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001977 -0.000000471 0.000000059 2 9 -0.000000854 -0.000002913 0.000000360 3 9 -0.000002149 0.000001351 -0.000000219 4 8 0.000001526 0.000000893 0.000000153 5 1 0.000001352 0.000000698 -0.000000166 6 7 -0.000000665 0.000002315 -0.000000322 7 7 0.000000836 0.000001835 -0.000000086 8 7 -0.000000146 0.000001893 -0.000000403 9 7 0.000000074 -0.000000067 0.000000007 10 7 -0.000000314 -0.000001677 0.000000108 11 6 0.000000382 0.000001738 -0.000000240 12 6 -0.000000712 0.000002286 -0.000000152 13 6 -0.000000075 0.000002213 -0.000000369 14 6 0.000000351 0.000000632 -0.000000132 15 6 -0.000000930 0.000000710 -0.000000324 16 6 -0.000000250 -0.000001090 0.000000171 17 6 -0.000000765 -0.000001385 0.000000324 18 6 -0.000002244 -0.000002251 0.000000056 19 6 -0.000002166 0.000000171 -0.000000173 20 6 -0.000001773 -0.000000209 -0.000000043 21 6 -0.000000010 0.000000379 0.000000106 22 6 0.000000507 -0.000000098 0.000000121 23 6 0.000002004 -0.000000661 0.000000100 24 6 0.000001114 -0.000000499 0.000000082 25 6 0.000000730 -0.000000618 0.000000232 26 6 0.000001526 -0.000001155 0.000000076 27 6 0.000001193 -0.000001210 0.000000403 28 6 0.000000171 -0.000001421 0.000000067 29 6 -0.000000752 -0.000000837 0.000000297 30 6 -0.000000414 -0.000001010 -0.000000183 31 6 -0.000000368 -0.000001314 0.000000616 32 1 0.000000814 0.000001387 -0.000000331 33 1 -0.000001562 0.000002964 -0.000000520 34 1 0.000000569 -0.000001235 0.000000226 35 1 -0.000002609 -0.000002131 0.000000179 36 1 -0.000000630 0.000001310 -0.000000235 37 1 0.000002500 -0.000001423 0.000000337 38 1 0.000002276 -0.000001553 0.000000293 39 1 0.000001757 -0.000001815 0.000000420 40 1 -0.000001461 -0.000000564 0.000000051 41 1 -0.000000896 -0.000000201 -0.000000153 42 1 -0.000000754 0.000002496 -0.000000365 43 1 0.000000840 0.000002538 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002964 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 0.000000416 RMS 0.000000099 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 22 78 81 DE= 1.00D-11 DEPred=-1.99D-11 R=-5.02D-01 Trust test=-5.02D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00098 0.00250 0.00255 0.00983 0.01035 Eigenvalues --- 0.01340 0.01607 0.01661 0.01704 0.01814 Eigenvalues --- 0.01874 0.01923 0.02003 0.02060 0.02095 Eigenvalues --- 0.02135 0.02147 0.02163 0.02190 0.02204 Eigenvalues --- 0.02213 0.02250 0.02294 0.02384 0.02490 Eigenvalues --- 0.02512 0.02534 0.02619 0.02655 0.03284 Eigenvalues --- 0.03392 0.03706 0.04751 0.05038 0.05798 Eigenvalues --- 0.05955 0.06260 0.06561 0.07282 0.07529 Eigenvalues --- 0.08246 0.08700 0.09216 0.10462 0.12441 Eigenvalues --- 0.13182 0.14260 0.15297 0.15815 0.15961 Eigenvalues --- 0.16000 0.16008 0.16015 0.16030 0.16113 Eigenvalues --- 0.16168 0.17222 0.18258 0.20254 0.21520 Eigenvalues --- 0.21957 0.22147 0.22587 0.22984 0.23765 Eigenvalues --- 0.23803 0.24269 0.24453 0.24648 0.25004 Eigenvalues --- 0.25231 0.25534 0.25982 0.27296 0.28438 Eigenvalues --- 0.29196 0.29840 0.30710 0.31468 0.32669 Eigenvalues --- 0.33391 0.33401 0.34284 0.34645 0.34938 Eigenvalues --- 0.35086 0.35200 0.35280 0.35394 0.35437 Eigenvalues --- 0.35468 0.35578 0.35637 0.35915 0.35964 Eigenvalues --- 0.36173 0.36773 0.37491 0.39927 0.42198 Eigenvalues --- 0.42509 0.43470 0.45778 0.46067 0.46285 Eigenvalues --- 0.46868 0.48221 0.48686 0.49037 0.49408 Eigenvalues --- 0.50836 0.51287 0.51892 0.52942 0.53897 Eigenvalues --- 0.55196 0.55896 0.56986 0.59511 0.60785 Eigenvalues --- 0.64440 0.67352 1.29687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.00343038D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.79416338D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93484 0.00000 0.00000 0.00001 0.00001 2.93485 R22 2.78357 -0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97407 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58506 0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64597 R39 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27738 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 -0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 -0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 -0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 0.00000 0.00000 -0.00000 -0.00000 2.01263 A23 1.99970 0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 -0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10515 0.00000 0.00000 0.00000 0.00000 2.10516 A26 2.03740 -0.00000 0.00000 -0.00000 -0.00000 2.03739 A27 2.14523 0.00000 0.00000 -0.00000 -0.00000 2.14523 A28 1.94333 -0.00000 0.00000 0.00000 0.00000 1.94333 A29 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A30 2.10537 0.00000 0.00000 0.00000 0.00000 2.10538 A31 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 0.00000 0.00000 0.00000 0.00000 2.08413 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A35 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A36 2.07867 0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00399 0.00000 0.00000 0.00001 0.00001 2.00400 A38 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 -0.00000 0.00000 -0.00000 -0.00000 2.18573 A40 2.17566 -0.00000 0.00000 -0.00001 -0.00001 2.17565 A41 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 A42 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A43 2.06841 0.00000 0.00000 0.00001 0.00001 2.06842 A44 2.18236 -0.00000 0.00000 0.00000 0.00000 2.18236 A45 2.03573 0.00000 0.00000 -0.00000 -0.00000 2.03573 A46 2.13696 -0.00000 0.00000 -0.00000 -0.00000 2.13696 A47 1.93823 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A48 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A49 1.99359 0.00000 0.00000 0.00000 0.00000 1.99360 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A52 1.93317 0.00000 0.00000 -0.00000 -0.00000 1.93317 A53 2.10219 -0.00000 0.00000 -0.00000 -0.00000 2.10219 A54 2.24781 -0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 -0.00000 0.00000 0.00000 0.00000 1.99575 A56 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A57 2.20974 0.00000 0.00000 -0.00000 -0.00000 2.20974 A58 2.11805 0.00000 0.00000 -0.00000 -0.00000 2.11805 A59 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 -0.00000 0.00000 0.00000 0.00000 2.07858 A61 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A62 2.09901 -0.00000 0.00000 -0.00000 -0.00000 2.09901 A63 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A64 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 -0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10538 A74 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A75 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01120 -0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 0.00000 0.00000 -0.01256 D4 3.12432 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0.00001 0.00001 1.19223 D23 2.26932 -0.00000 0.00000 0.00001 0.00001 2.26932 D24 0.12002 0.00000 0.00000 0.00001 0.00001 0.12003 D25 -1.95876 0.00000 0.00000 0.00001 0.00001 -1.95875 D26 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D27 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D28 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00362 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.18934 0.00000 0.00000 0.00001 0.00001 1.18935 D31 -1.32372 0.00000 0.00000 0.00001 0.00001 -1.32371 D32 -2.62644 0.00000 0.00000 0.00001 0.00001 -2.62642 D33 -2.98733 0.00000 0.00000 0.00001 0.00001 -2.98732 D34 0.78279 -0.00000 0.00000 0.00001 0.00001 0.78281 D35 -0.51992 -0.00000 0.00000 0.00001 0.00001 -0.51991 D36 -0.88287 0.00000 0.00000 0.00001 0.00001 -0.88286 D37 2.88725 0.00000 0.00000 0.00001 0.00001 2.88726 D38 1.58454 0.00000 0.00000 0.00001 0.00001 1.58455 D39 -0.04596 -0.00000 0.00000 -0.00000 -0.00000 -0.04596 D40 -2.56341 -0.00000 0.00000 0.00000 0.00000 -2.56341 D41 2.45549 -0.00000 0.00000 -0.00001 -0.00001 2.45548 D42 -0.06197 -0.00000 0.00000 -0.00000 -0.00000 -0.06197 D43 0.07343 0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 0.00000 0.00000 0.00000 0.00000 2.66087 D45 -2.38610 0.00000 0.00000 -0.00001 -0.00001 -2.38611 D46 0.20133 0.00000 0.00000 0.00000 0.00000 0.20133 D47 -2.89084 -0.00000 0.00000 0.00002 0.00002 -2.89082 D48 0.26530 -0.00000 0.00000 0.00002 0.00002 0.26532 D49 -0.30399 0.00000 0.00000 0.00001 0.00001 -0.30398 D50 2.85214 0.00000 0.00000 0.00001 0.00001 2.85216 D51 2.26903 0.00000 0.00000 0.00002 0.00002 2.26905 D52 -0.85802 0.00000 0.00000 0.00002 0.00002 -0.85800 D53 0.10423 -0.00000 0.00000 -0.00003 -0.00003 0.10421 D54 3.08567 0.00000 0.00000 -0.00002 -0.00002 3.08565 D55 -2.44253 -0.00000 0.00000 -0.00002 -0.00002 -2.44255 D56 0.53890 -0.00000 0.00000 -0.00001 -0.00001 0.53889 D57 1.27789 -0.00000 0.00000 -0.00003 -0.00003 1.27786 D58 -2.02387 -0.00000 0.00000 -0.00002 -0.00002 -2.02389 D59 -0.19087 0.00000 0.00000 -0.00001 -0.00001 -0.19089 D60 -2.54820 0.00000 0.00000 -0.00001 -0.00001 -2.54820 D61 2.32854 0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20459 0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 0.00000 0.00000 -0.00001 -0.00001 2.92234 D67 -2.82166 -0.00000 0.00000 -0.00001 -0.00001 -2.82167 D68 0.53948 -0.00000 0.00000 -0.00001 -0.00001 0.53948 D69 0.51687 -0.00000 0.00000 -0.00000 -0.00000 0.51687 D70 -2.40517 -0.00000 0.00000 -0.00000 -0.00000 -2.40517 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62168 0.00000 0.00000 0.00001 0.00001 2.62169 D73 2.71969 0.00000 0.00000 0.00001 0.00001 2.71971 D74 -0.25449 -0.00000 0.00000 0.00001 0.00001 -0.25449 D75 -0.14572 0.00000 0.00000 0.00002 0.00002 -0.14571 D76 2.98316 0.00000 0.00000 0.00002 0.00002 2.98318 D77 1.17052 0.00000 0.00000 0.00002 0.00002 1.17054 D78 -1.98378 0.00000 0.00000 0.00002 0.00002 -1.98376 D79 -2.75770 0.00000 0.00000 0.00001 0.00001 -2.75769 D80 0.37118 0.00000 0.00000 0.00002 0.00002 0.37120 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12438 0.00000 0.00000 0.00000 0.00000 -3.12438 D84 0.00884 0.00000 0.00000 0.00000 0.00000 0.00885 D85 -3.00626 0.00000 0.00000 0.00003 0.00003 -3.00624 D86 0.13601 0.00000 0.00000 0.00003 0.00003 0.13604 D87 0.14404 0.00000 0.00000 0.00003 0.00003 0.14407 D88 -2.99687 0.00000 0.00000 0.00003 0.00003 -2.99684 D89 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13338 D90 0.01860 0.00000 0.00000 0.00000 0.00000 0.01860 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13487 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D96 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.151602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578341 5.333663 7.261306 2 9 0 -1.127512 7.968468 3.817440 3 9 0 3.875590 9.622276 3.827628 4 8 0 3.099152 5.642113 4.899174 5 1 0 3.278942 5.389134 3.971787 6 7 0 5.299199 7.394296 0.961992 7 7 0 4.424345 5.993440 2.492924 8 7 0 4.969123 7.070863 3.098472 9 7 0 2.035446 7.549758 8.474669 10 7 0 -0.329150 9.373877 15.482020 11 6 0 4.644317 6.235784 1.212863 12 6 0 5.481510 7.894426 2.169872 13 6 0 4.924537 7.192387 4.546618 14 6 0 3.516948 6.947927 5.055010 15 6 0 2.405377 8.022700 4.909245 16 6 0 1.045701 7.535075 4.562294 17 6 0 0.101554 8.395031 4.137237 18 6 0 0.338445 9.827060 4.264465 19 6 0 1.627538 10.192313 4.201408 20 6 0 2.655300 9.363438 4.345410 21 6 0 3.040057 7.600888 6.286251 22 6 0 2.257450 6.937822 7.349624 23 6 0 0.953193 5.546231 8.843943 24 6 0 1.296787 6.773807 9.340237 25 6 0 0.946972 7.315622 10.666761 26 6 0 0.339314 6.516331 11.643390 27 6 0 0.007426 7.041413 12.882016 28 6 0 0.286466 8.384027 13.162351 29 6 0 0.898626 9.190817 12.197707 30 6 0 1.225219 8.656075 10.960494 31 6 0 -0.054544 8.932889 14.447522 32 1 0 4.320296 5.552513 0.441537 33 1 0 5.958840 8.830783 2.419598 34 1 0 0.815540 6.482159 4.667165 35 1 0 -0.478125 10.461996 4.602299 36 1 0 3.661885 8.394617 6.688467 37 1 0 0.371232 4.765992 9.311852 38 1 0 0.130363 5.471080 11.442038 39 1 0 -0.461870 6.420083 13.636408 40 1 0 1.113043 10.229622 12.422654 41 1 0 1.699492 9.270404 10.204407 42 1 0 5.293359 8.179772 4.814260 43 1 0 5.569276 6.427026 4.988186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111170 0.000000 3 F 5.954805 5.269365 0.000000 4 O 2.826248 4.944367 4.194373 0.000000 5 H 3.703520 5.108192 4.277413 0.977941 0.000000 6 N 7.600813 7.055910 3.899029 4.838569 4.142581 7 N 5.592183 6.039717 3.905255 2.769405 1.965749 8 N 5.643089 6.204156 2.870051 2.963215 2.539213 9 N 2.567542 5.645299 5.410772 4.189838 5.146894 10 N 9.356388 11.776035 12.392191 11.733540 12.703620 11 C 6.840884 6.565060 4.346983 4.040899 3.192605 12 C 6.907600 6.811691 2.883158 4.265868 3.791397 13 C 4.692698 6.145022 2.742554 2.420677 2.508014 14 C 3.351386 4.913664 2.964327 1.379851 1.913075 15 C 3.667029 3.698145 2.426946 2.479641 2.928757 16 C 3.523434 2.337839 3.592272 2.813086 3.152955 17 C 4.616566 1.339712 3.980620 4.140616 4.377052 18 C 5.541572 2.408988 3.569895 5.053527 5.331732 19 C 5.742115 3.561350 2.349125 4.832892 5.084328 20 C 5.089340 4.066246 1.350631 3.788393 4.040250 21 C 2.868389 4.857857 3.290738 2.400890 3.210243 22 C 1.744223 4.999652 4.714778 2.896900 3.853786 23 C 1.714857 5.955023 7.093515 4.491718 5.401082 24 C 2.544650 6.148636 6.719587 4.924662 5.887827 25 C 3.990478 7.186299 7.789172 6.379465 7.346572 26 C 4.704950 8.093564 9.123502 7.339306 8.292496 27 C 6.080836 9.182269 10.178678 8.674248 9.634574 28 C 6.767273 9.460411 10.077307 9.149283 10.118832 29 C 6.301405 8.707942 8.894194 8.408579 9.369336 30 C 4.984688 7.551911 7.670449 7.023902 7.983277 31 C 8.201368 10.727535 11.344750 10.580452 11.550383 32 H 7.353603 6.849246 5.312847 4.622743 3.684261 33 H 7.406805 7.274196 2.636085 4.949114 4.629913 34 H 2.937767 2.589710 4.464199 2.444257 2.783272 35 H 6.131817 2.693583 4.501120 6.009686 6.344055 36 H 3.746831 5.600243 3.120452 3.330844 4.069389 37 H 2.446241 6.533808 8.120390 5.261260 6.112231 38 H 4.426516 8.121188 9.446608 7.186935 8.107091 39 H 6.781202 9.962566 11.192845 9.467068 10.414482 40 H 7.129266 9.175109 9.048481 9.032864 9.976904 41 H 4.916752 7.104951 6.747038 6.577921 7.510291 42 H 5.281073 6.501221 2.250407 3.355811 3.543345 43 H 4.721237 6.970914 3.798038 2.593361 2.712179 6 7 8 9 10 6 N 0.000000 7 N 2.252004 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626479 6.143231 0.000000 10 N 15.698033 14.238668 13.664839 7.617197 0.000000 11 C 1.354237 1.321240 2.087672 7.827296 15.433465 12 C 1.319978 2.199025 1.342794 7.193373 14.600200 13 C 3.609803 2.430087 1.453920 4.889187 12.326522 14 C 4.486475 2.880746 2.439665 3.775065 11.375423 15 C 4.934563 3.746029 3.279892 3.615628 11.003948 16 C 5.574427 4.251372 4.213254 4.035652 11.158487 17 C 6.172452 5.211326 5.150309 4.823665 11.395076 18 C 6.436905 5.876187 5.513559 5.078556 11.246538 19 C 5.639486 5.326498 4.703840 5.040858 11.478270 20 C 4.723901 4.232979 3.487769 4.552410 11.529576 21 C 5.787411 4.346201 3.763530 2.408533 9.952749 22 C 7.089601 5.401372 5.044122 1.299799 8.874724 23 C 9.188485 7.251505 7.173745 2.306892 7.769128 24 C 9.305874 7.568109 7.248029 1.377289 6.864804 25 C 10.636287 8.980640 8.574183 2.458631 5.389955 26 C 11.809468 10.034536 9.734386 3.739737 4.831924 27 C 13.046622 11.337576 10.969824 4.878113 3.509088 28 C 13.227086 11.690749 11.177358 5.072406 2.596084 29 C 12.199746 10.809103 10.191135 4.224506 3.511076 30 C 10.870117 9.435241 8.851051 2.838967 4.834822 31 C 14.590728 13.100122 12.550112 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587243 16.199886 33 H 2.150171 3.226541 2.130195 7.327887 14.507262 34 H 5.887572 4.241420 4.478797 4.138239 11.253152 35 H 7.485993 6.960723 6.590432 5.458426 10.935013 36 H 6.039367 4.893831 4.043423 2.559220 9.706383 37 H 10.045546 8.026962 8.065923 3.349602 7.732666 38 H 11.842593 9.939708 9.776912 4.093352 5.635994 39 H 13.956354 12.175153 11.872965 5.844340 3.485513 40 H 12.526362 11.292010 10.572961 4.859948 3.488830 41 H 10.094548 8.810804 8.125440 2.462820 5.655024 42 H 3.931535 3.305122 2.068511 4.940598 12.117739 43 H 4.149552 2.779423 2.084641 5.089601 12.393382 11 12 13 14 15 11 C 0.000000 12 C 2.089941 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066965 3.616543 1.516420 0.000000 15 C 4.676448 4.121070 2.677142 1.553054 0.000000 16 C 5.084966 5.052645 3.893976 2.587388 1.485554 17 C 5.818161 5.750223 4.987496 3.821170 2.458094 18 C 6.383577 5.879924 5.296542 4.360877 2.818450 19 C 5.804005 4.925497 4.470898 3.850266 2.411076 20 C 4.852964 3.857256 3.146965 2.660952 1.475788 21 C 5.493307 4.794938 2.597010 1.473003 1.573813 22 C 6.621920 6.175718 3.877500 2.617574 2.674751 23 C 8.504896 8.400172 6.078520 4.784726 4.870685 24 C 8.806227 8.377459 6.026157 4.829348 4.735228 25 C 10.208457 9.648532 7.300162 6.183181 5.981295 26 C 11.287500 10.866870 8.476173 7.327372 7.203226 27 C 12.582485 12.059986 9.678824 8.578316 8.383207 28 C 12.899460 12.168105 9.857107 8.844624 8.528428 29 C 11.976194 11.101393 8.873604 7.931222 7.533689 30 C 10.609635 9.796487 7.547526 6.560833 6.197705 31 C 14.300695 13.508034 11.218222 10.242798 9.892339 32 H 1.080182 3.133707 4.461612 4.886378 5.452446 33 H 3.149317 1.080264 2.877210 4.056277 4.413439 34 H 5.162600 5.477432 4.171669 2.768569 2.226983 35 H 7.455773 6.930106 6.315236 5.339873 3.789322 36 H 5.967242 4.896829 2.761733 2.186802 2.209698 37 H 9.274328 9.322549 7.023349 5.725126 5.841817 38 H 11.206988 10.976359 8.572855 7.378629 7.373184 39 H 13.433227 12.999189 10.594061 9.473648 9.324851 40 H 12.412899 11.386667 9.261978 8.416084 7.936746 41 H 9.936235 8.986141 6.835909 5.934082 5.485779 42 H 4.143719 2.666385 1.087470 2.175095 2.893810 43 H 3.891681 3.178656 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417045 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042545 3.613484 2.649809 22 C 3.097459 4.134099 4.642034 4.571627 3.881649 23 C 4.721924 5.567228 6.298811 6.602571 6.140442 24 C 4.844720 5.579261 6.000353 6.180869 5.787922 25 C 6.109208 6.671922 6.904131 7.109101 6.860861 26 C 7.188793 7.741342 8.087612 8.399730 8.168863 27 C 8.398779 8.849424 9.062648 9.375815 9.234537 28 C 8.675144 9.027015 9.014290 9.239420 9.181997 29 C 7.814259 8.138782 7.978405 8.091669 8.048246 30 C 6.498141 6.920087 6.855245 6.943136 6.804765 31 C 10.044011 10.325485 10.229791 10.459369 10.468108 32 H 5.624426 6.287757 6.981523 6.550979 5.703998 33 H 5.514430 6.119474 5.998745 4.877375 3.860810 34 H 1.082869 2.109426 3.402668 3.826424 3.433659 35 H 3.300078 2.196510 1.088147 2.160385 3.330342 36 H 3.479058 4.380038 4.355793 3.681812 2.727956 37 H 5.539045 6.326080 7.147839 7.559094 7.142760 38 H 7.240773 7.868319 8.398537 8.772589 8.478673 39 H 9.265826 9.718648 10.004065 10.373745 10.232436 40 H 8.309656 8.546167 8.204762 8.237414 8.268658 41 H 5.939044 6.334843 6.119250 6.073804 5.937177 42 H 4.303687 5.240185 5.250429 4.226601 2.929205 43 H 4.676739 5.873086 6.280572 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888239 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096656 4.721581 3.025698 2.507502 1.400684 27 C 7.281070 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268736 2.793873 29 C 6.485284 5.516004 4.953152 3.763722 2.421258 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829333 7.726950 6.624582 5.707196 4.232344 32 H 6.324202 7.341395 9.051953 9.477343 10.910687 33 H 4.998294 6.448934 8.781628 8.594250 9.768840 34 H 2.970096 3.079337 4.282567 4.706831 6.058638 35 H 4.837276 5.239367 6.648681 6.261078 6.979131 36 H 1.085567 2.128807 4.482899 3.905457 4.935768 37 H 4.930874 3.482096 1.079996 2.211059 2.944124 38 H 6.291625 4.839802 2.726316 2.734084 2.161074 39 H 8.226944 6.869236 5.072844 4.655651 3.406703 40 H 6.948315 6.154775 5.896344 4.634406 3.406191 41 H 4.465013 3.728544 4.034512 2.672444 2.145048 42 H 2.753041 4.145752 6.481583 6.199499 7.340954 43 H 3.075690 4.099451 6.078723 6.108581 7.375738 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414473 2.789695 2.409033 1.386834 0.000000 31 C 3.722637 2.456081 1.438472 2.456975 3.724753 32 H 11.927225 13.250781 13.642154 12.773121 11.395616 33 H 11.045999 12.168951 12.156569 11.015752 9.766504 34 H 6.992544 8.273427 8.721536 8.003299 6.670812 35 H 8.112548 8.971614 8.841778 7.823142 6.825641 36 H 6.254494 7.317532 7.301009 6.214600 4.925029 37 H 2.915610 4.249231 5.284288 5.308991 4.310460 38 H 1.084783 2.134149 3.386606 3.872688 3.402174 39 H 2.150181 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405596 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599222 9.712139 9.736597 8.651658 7.385988 43 H 8.464764 9.675960 9.927482 9.023896 7.714140 31 32 33 34 35 31 C 0.000000 32 H 15.057682 0.000000 33 H 13.447757 4.164685 0.000000 34 H 10.120203 5.568078 6.084500 0.000000 35 H 9.972261 8.027442 6.989962 4.185318 0.000000 36 H 8.620006 6.894578 4.867185 3.980558 5.076006 37 H 6.627173 9.741469 9.759459 4.971493 7.439473 38 H 4.588163 11.771713 11.254474 6.884087 8.488906 39 H 2.671707 14.061523 13.147389 9.059964 9.897093 40 H 2.672988 13.255527 11.202662 8.618562 7.983969 41 H 4.603758 10.770560 8.884737 6.262326 6.127440 42 H 11.043867 5.193269 2.569258 4.791074 6.209952 43 H 11.286529 4.795491 3.539414 4.764882 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604177 2.256737 0.000000 39 H 8.317333 4.704452 2.463048 0.000000 40 H 6.537946 6.330769 4.956913 4.297225 0.000000 41 H 4.120657 4.780236 4.292873 4.957263 2.486895 42 H 2.494097 7.490631 8.827287 10.679395 8.919899 43 H 3.224983 6.962239 8.493988 10.543553 9.465151 41 42 43 41 H 0.000000 42 H 6.569554 0.000000 43 H 7.090063 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253074 0.0636597 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4354863298 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000012 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2886. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2235 2151. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2769 1244. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001949 -0.000000565 0.000000179 2 9 -0.000000684 -0.000002778 0.000000320 3 9 -0.000002049 0.000001286 -0.000000261 4 8 0.000001387 0.000000724 -0.000000229 5 1 0.000001429 0.000000773 0.000000172 6 7 -0.000000725 0.000002303 -0.000000342 7 7 0.000000789 0.000001656 -0.000000507 8 7 0.000000107 0.000002353 0.000000044 9 7 0.000000216 -0.000000092 -0.000000043 10 7 -0.000000322 -0.000001663 0.000000217 11 6 0.000000306 0.000001372 -0.000000284 12 6 -0.000000685 0.000002406 -0.000000267 13 6 -0.000000187 0.000002203 -0.000000384 14 6 0.000000127 0.000001131 -0.000000239 15 6 -0.000000239 -0.000000017 -0.000000049 16 6 -0.000000413 -0.000000922 0.000000168 17 6 -0.000001010 -0.000002077 0.000000367 18 6 -0.000001822 -0.000001223 0.000000066 19 6 -0.000002469 -0.000000790 0.000000003 20 6 -0.000001909 0.000000439 -0.000000250 21 6 -0.000000191 0.000000634 -0.000000101 22 6 0.000000608 0.000000157 0.000000083 23 6 0.000001894 -0.000000719 0.000000020 24 6 0.000001009 -0.000000631 0.000000278 25 6 0.000000715 -0.000000793 0.000000172 26 6 0.000001476 -0.000001182 0.000000108 27 6 0.000001186 -0.000001326 0.000000358 28 6 0.000000165 -0.000001291 0.000000149 29 6 -0.000000686 -0.000000821 0.000000162 30 6 -0.000000397 -0.000000779 0.000000016 31 6 -0.000000300 -0.000001417 0.000000379 32 1 0.000000834 0.000001394 -0.000000263 33 1 -0.000001541 0.000002961 -0.000000450 34 1 0.000000608 -0.000001182 0.000000151 35 1 -0.000002649 -0.000002243 0.000000190 36 1 -0.000000710 0.000001208 -0.000000164 37 1 0.000002527 -0.000001358 0.000000377 38 1 0.000002250 -0.000001480 0.000000319 39 1 0.000001752 -0.000001819 0.000000403 40 1 -0.000001454 -0.000000619 0.000000044 41 1 -0.000000916 -0.000000224 -0.000000105 42 1 -0.000000763 0.000002445 -0.000000355 43 1 0.000000785 0.000002567 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002961 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000075 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 22 78 82 DE= 9.09D-13 DEPred=-2.15D-11 R=-4.23D-02 Trust test=-4.23D-02 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00114 0.00230 0.00320 0.00966 0.01033 Eigenvalues --- 0.01320 0.01612 0.01655 0.01707 0.01815 Eigenvalues --- 0.01878 0.01923 0.02004 0.02061 0.02096 Eigenvalues --- 0.02135 0.02147 0.02162 0.02189 0.02203 Eigenvalues --- 0.02213 0.02253 0.02293 0.02376 0.02484 Eigenvalues --- 0.02508 0.02536 0.02622 0.02651 0.03324 Eigenvalues --- 0.03402 0.03673 0.04717 0.05120 0.05784 Eigenvalues --- 0.05955 0.06151 0.06570 0.07292 0.07557 Eigenvalues --- 0.08228 0.08667 0.09214 0.10331 0.12244 Eigenvalues --- 0.13350 0.14357 0.15270 0.15819 0.15952 Eigenvalues --- 0.15999 0.16008 0.16020 0.16032 0.16131 Eigenvalues --- 0.16162 0.17148 0.18278 0.20290 0.21415 Eigenvalues --- 0.21972 0.22192 0.22542 0.22971 0.23794 Eigenvalues --- 0.23810 0.24258 0.24511 0.24682 0.25008 Eigenvalues --- 0.25220 0.25455 0.25962 0.26788 0.28536 Eigenvalues --- 0.29203 0.29843 0.30545 0.31401 0.32834 Eigenvalues --- 0.33372 0.33440 0.34273 0.34723 0.34947 Eigenvalues --- 0.35099 0.35203 0.35285 0.35394 0.35439 Eigenvalues --- 0.35461 0.35561 0.35650 0.35883 0.35951 Eigenvalues --- 0.36176 0.36734 0.37360 0.40079 0.42221 Eigenvalues --- 0.42499 0.43063 0.45751 0.46058 0.46123 Eigenvalues --- 0.46776 0.48205 0.48704 0.49066 0.49284 Eigenvalues --- 0.50898 0.51247 0.52013 0.53032 0.53913 Eigenvalues --- 0.55223 0.56385 0.57008 0.59739 0.61912 Eigenvalues --- 0.64423 0.67530 1.29686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.33281200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14452184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 -0.00000 0.00000 0.00000 0.00000 2.58507 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64597 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27738 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 -0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A26 2.03739 0.00000 0.00000 0.00000 0.00000 2.03739 A27 2.14523 0.00000 0.00000 0.00000 0.00000 2.14523 A28 1.94333 -0.00000 0.00000 -0.00000 -0.00000 1.94333 A29 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10538 0.00000 0.00000 -0.00000 -0.00000 2.10538 A31 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A32 2.08413 0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 -0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00400 -0.00000 0.00000 -0.00000 -0.00000 2.00400 A38 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 0.00000 0.00000 0.00000 0.00000 2.18573 A40 2.17565 0.00000 0.00000 0.00000 0.00000 2.17565 A41 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 A42 2.13883 -0.00000 0.00000 0.00000 0.00000 2.13883 A43 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A44 2.18236 -0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 0.00000 0.00000 0.00000 0.00000 2.13696 A47 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 0.00000 0.00000 -0.00000 -0.00000 1.99360 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93317 A53 2.10219 -0.00000 0.00000 -0.00000 -0.00000 2.10219 A54 2.24781 -0.00000 0.00000 -0.00000 -0.00000 2.24781 A55 1.99575 -0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A57 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 -0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 -0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 -0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 -0.00000 0.00000 -0.00000 -0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10538 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D4 3.12431 0.00000 0.00000 0.00000 0.00000 3.12432 D5 -0.87222 0.00000 0.00000 0.00001 0.00001 -0.87221 D6 1.68097 0.00000 0.00000 0.00002 0.00002 1.68098 D7 2.90135 0.00000 0.00000 0.00002 0.00002 2.90136 D8 -0.00777 0.00000 0.00000 0.00000 0.00000 -0.00777 D9 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D10 0.00722 -0.00000 0.00000 -0.00000 -0.00000 0.00722 D11 -3.12391 0.00000 0.00000 -0.00000 -0.00000 -3.12391 D12 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D13 3.13386 0.00000 0.00000 -0.00000 -0.00000 3.13386 D14 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 0.00000 0.00000 -0.00000 -0.00000 -3.13665 D16 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 -0.00000 0.00000 0.00000 0.00000 3.12694 D18 -3.13769 0.00000 0.00000 0.00000 0.00000 -3.13769 D19 -0.00604 -0.00000 0.00000 0.00000 0.00000 -0.00604 D20 -0.86289 -0.00000 0.00000 -0.00001 -0.00001 -0.86290 D21 -3.01218 -0.00000 0.00000 -0.00001 -0.00001 -3.01219 D22 1.19223 -0.00000 0.00000 -0.00001 -0.00001 1.19222 D23 2.26932 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2.45548 -0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38611 0.00000 0.00000 0.00001 0.00001 -2.38610 D46 0.20133 0.00000 0.00000 0.00000 0.00000 0.20133 D47 -2.89082 0.00000 0.00000 -0.00000 -0.00000 -2.89082 D48 0.26532 -0.00000 0.00000 -0.00001 -0.00001 0.26531 D49 -0.30398 0.00000 0.00000 -0.00000 -0.00000 -0.30398 D50 2.85216 -0.00000 0.00000 -0.00000 -0.00000 2.85215 D51 2.26905 0.00000 0.00000 -0.00000 -0.00000 2.26904 D52 -0.85800 -0.00000 0.00000 -0.00001 -0.00001 -0.85800 D53 0.10421 -0.00000 0.00000 0.00001 0.00001 0.10421 D54 3.08565 -0.00000 0.00000 0.00000 0.00000 3.08565 D55 -2.44255 -0.00000 0.00000 0.00000 0.00000 -2.44255 D56 0.53889 -0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 -0.00000 0.00000 0.00001 0.00001 1.27786 D58 -2.02389 -0.00000 0.00000 0.00000 0.00000 -2.02388 D59 -0.19089 0.00000 0.00000 0.00001 0.00001 -0.19088 D60 -2.54820 0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51687 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40517 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 0.00000 0.00000 -0.00000 -0.00000 2.71970 D74 -0.25449 -0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14571 -0.00000 0.00000 -0.00002 -0.00002 -0.14572 D76 2.98318 -0.00000 0.00000 -0.00002 -0.00002 2.98316 D77 1.17054 -0.00000 0.00000 -0.00002 -0.00002 1.17052 D78 -1.98376 -0.00000 0.00000 -0.00002 -0.00002 -1.98377 D79 -2.75769 -0.00000 0.00000 -0.00001 -0.00001 -2.75770 D80 0.37120 -0.00000 0.00000 -0.00002 -0.00002 0.37118 D81 0.01200 0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 0.00000 0.00000 -0.00000 -0.00000 -3.12438 D84 0.00885 0.00000 0.00000 -0.00000 -0.00000 0.00885 D85 -3.00624 -0.00000 0.00000 -0.00002 -0.00002 -3.00626 D86 0.13604 -0.00000 0.00000 -0.00002 -0.00002 0.13601 D87 0.14407 -0.00000 0.00000 -0.00002 -0.00002 0.14405 D88 -2.99684 -0.00000 0.00000 -0.00003 -0.00003 -2.99686 D89 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 -0.00000 -0.00000 0.01860 D91 0.00753 -0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00000 -0.00000 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D94 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 0.00000 0.00000 3.12748 D100 -0.00910 -0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.304662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578318 5.333680 7.261295 2 9 0 -1.127520 7.968453 3.817408 3 9 0 3.875571 9.622283 3.827609 4 8 0 3.099152 5.642123 4.899180 5 1 0 3.278962 5.389134 3.971800 6 7 0 5.299216 7.394279 0.962003 7 7 0 4.424380 5.993424 2.492946 8 7 0 4.969132 7.070865 3.098484 9 7 0 2.035434 7.549768 8.474667 10 7 0 -0.329101 9.373852 15.482048 11 6 0 4.644355 6.235756 1.212883 12 6 0 5.481510 7.894427 2.169878 13 6 0 4.924531 7.192406 4.546629 14 6 0 3.516940 6.947941 5.055010 15 6 0 2.405363 8.022706 4.909233 16 6 0 1.045691 7.535072 4.562276 17 6 0 0.101542 8.395022 4.137212 18 6 0 0.338425 9.827053 4.264435 19 6 0 1.627517 10.192311 4.201383 20 6 0 2.655282 9.363442 4.345391 21 6 0 3.040037 7.600905 6.286245 22 6 0 2.257431 6.937837 7.349618 23 6 0 0.953175 5.546244 8.843934 24 6 0 1.296776 6.773816 9.340234 25 6 0 0.946970 7.315624 10.666763 26 6 0 0.339288 6.516338 11.643381 27 6 0 0.007413 7.041413 12.882013 28 6 0 0.286488 8.384015 13.162366 29 6 0 0.898672 9.190802 12.197733 30 6 0 1.225251 8.656066 10.960513 31 6 0 -0.054508 8.932870 14.447544 32 1 0 4.320353 5.552469 0.441563 33 1 0 5.958820 8.830796 2.419596 34 1 0 0.815535 6.482155 4.667146 35 1 0 -0.478150 10.461987 4.602263 36 1 0 3.661857 8.394640 6.688462 37 1 0 0.371214 4.766004 9.311842 38 1 0 0.130307 5.471095 11.442015 39 1 0 -0.461902 6.420086 13.636396 40 1 0 1.113116 10.229598 12.422694 41 1 0 1.699542 9.270392 10.204434 42 1 0 5.293342 8.179797 4.814264 43 1 0 5.569272 6.427055 4.988210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111159 0.000000 3 F 5.954804 5.269362 0.000000 4 O 2.826245 4.944370 4.194372 0.000000 5 H 3.703517 5.108209 4.277416 0.977941 0.000000 6 N 7.600804 7.055916 3.899034 4.838563 4.142573 7 N 5.592180 6.039745 3.905269 2.769404 1.965746 8 N 5.643087 6.204166 2.870057 2.963213 2.539208 9 N 2.567542 5.645319 5.410782 4.189834 5.146893 10 N 9.356389 11.776097 12.392213 11.733534 12.703618 11 C 6.840878 6.565083 4.346996 4.040895 3.192599 12 C 6.907595 6.811689 2.883157 4.265864 3.791390 13 C 4.692699 6.145025 2.742554 2.420677 2.508011 14 C 3.351385 4.913665 2.964327 1.379851 1.913075 15 C 3.667024 3.698146 2.426946 2.479640 2.928763 16 C 3.523425 2.337839 3.592270 2.813088 3.152969 17 C 4.616555 1.339712 3.980618 4.140618 4.377068 18 C 5.541562 2.408988 3.569895 5.053529 5.331747 19 C 5.742106 3.561350 2.349125 4.832892 5.084338 20 C 5.089335 4.066245 1.350631 3.788392 4.040257 21 C 2.868389 4.857857 3.290741 2.400889 3.210245 22 C 1.744223 4.999657 4.714782 2.896897 3.853785 23 C 1.714856 5.955027 7.093518 4.491714 5.401079 24 C 2.544650 6.148656 6.719596 4.924657 5.887825 25 C 3.990478 7.186332 7.789185 6.379460 7.346569 26 C 4.704950 8.093579 9.123512 7.339302 8.292492 27 C 6.080836 9.182295 10.178692 8.674243 9.634571 28 C 6.767274 9.460462 10.077326 9.149278 10.118829 29 C 6.301406 8.708010 8.894216 8.408573 9.369334 30 C 4.984689 7.551973 7.670469 7.023896 7.983275 31 C 8.201370 10.727593 11.344771 10.580446 11.550381 32 H 7.353596 6.849279 5.312863 4.622739 3.684257 33 H 7.406799 7.274182 2.636073 4.949109 4.629905 34 H 2.937761 2.589710 4.464196 2.444258 2.783284 35 H 6.131807 2.693584 4.501120 6.009687 6.344069 36 H 3.746832 5.600242 3.120458 3.330843 4.069389 37 H 2.446241 6.533811 8.120392 5.261256 6.112228 38 H 4.426516 8.121180 9.446615 7.186932 8.107087 39 H 6.781201 9.962581 11.192857 9.467063 10.414478 40 H 7.129268 9.175193 9.048506 9.032858 9.976902 41 H 4.916753 7.105028 6.747061 6.577915 7.510290 42 H 5.281075 6.501219 2.250405 3.355811 3.543342 43 H 4.721239 6.970918 3.798038 2.593364 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143229 0.000000 10 N 15.698037 14.238667 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433469 12 C 1.319978 2.199025 1.342794 7.193371 14.600198 13 C 3.609803 2.430086 1.453920 4.889179 12.326506 14 C 4.486472 2.880750 2.439666 3.775063 11.375420 15 C 4.934564 3.746044 3.279897 3.615638 11.003968 16 C 5.574429 4.251392 4.213260 4.035667 11.158521 17 C 6.172460 5.211354 5.150319 4.823682 11.395125 18 C 6.436916 5.876215 5.513571 5.078574 11.246592 19 C 5.639498 5.326523 4.703850 5.040871 11.478312 20 C 4.723908 4.232999 3.487777 4.552421 11.529604 21 C 5.787412 4.346207 3.763532 2.408533 9.952750 22 C 7.089599 5.401374 5.044121 1.299799 8.874725 23 C 9.188478 7.251501 7.173742 2.306892 7.769130 24 C 9.305872 7.568108 7.248026 1.377289 6.864805 25 C 10.636287 8.980639 8.574179 2.458631 5.389956 26 C 11.809466 10.034534 9.734383 3.739738 4.831925 27 C 13.046621 11.337574 10.969820 4.878114 3.509088 28 C 13.227088 11.690748 11.177353 5.072406 2.596084 29 C 12.199750 10.809103 10.191128 4.224505 3.511077 30 C 10.870119 9.435241 8.851045 2.838966 4.834822 31 C 14.590731 13.100121 12.550107 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199894 33 H 2.150171 3.226541 2.130195 7.327883 14.507258 34 H 5.887567 4.241434 4.478800 4.138256 11.253187 35 H 7.486006 6.960752 6.590443 5.458446 10.935081 36 H 6.039370 4.893836 4.043425 2.559216 9.706377 37 H 10.045538 8.026957 8.065919 3.349602 7.732668 38 H 11.842589 9.939704 9.776912 4.093354 5.635994 39 H 13.956353 12.175150 11.872962 5.844341 3.485513 40 H 12.526368 11.292011 10.572953 4.859946 3.488831 41 H 10.094552 8.810806 8.125433 2.462817 5.655025 42 H 3.931537 3.305122 2.068512 4.940592 12.117725 43 H 4.149553 2.779417 2.084640 5.089584 12.393347 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616540 1.516420 0.000000 15 C 4.676459 4.121068 2.677142 1.553053 0.000000 16 C 5.084981 5.052642 3.893978 2.587389 1.485555 17 C 5.818185 5.750222 4.987498 3.821170 2.458094 18 C 6.383605 5.879926 5.296543 4.360878 2.818451 19 C 5.804030 4.925500 4.470898 3.850265 2.411076 20 C 4.852982 3.857257 3.146965 2.660951 1.475788 21 C 5.493311 4.794937 2.597009 1.473003 1.573814 22 C 6.621920 6.175715 3.877496 2.617573 2.674753 23 C 8.504891 8.400167 6.078516 4.784724 4.870686 24 C 8.806226 8.377456 6.026149 4.829346 4.735236 25 C 10.208458 9.648530 7.300152 6.183179 5.981307 26 C 11.287498 10.866869 8.476168 7.327372 7.203233 27 C 12.582484 12.059984 9.678816 8.578315 8.383217 28 C 12.899463 12.168103 9.857094 8.844622 8.528445 29 C 11.976199 11.101390 8.873586 7.931219 7.533711 30 C 10.609640 9.796484 7.547509 6.560830 6.197726 31 C 14.300698 13.508032 11.218207 10.242796 9.892358 32 H 1.080182 3.133708 4.461612 4.886380 5.452460 33 H 3.149318 1.080264 2.877211 4.056271 4.413430 34 H 5.162606 5.477425 4.171670 2.768570 2.226983 35 H 7.455801 6.930109 6.315237 5.339873 3.789324 36 H 5.967247 4.896831 2.761732 2.186802 2.209699 37 H 9.274321 9.322542 7.023345 5.725124 5.841818 38 H 11.206983 10.976358 8.572856 7.378630 7.373184 39 H 13.433224 12.999187 10.594056 9.473648 9.324859 40 H 12.412907 11.386664 9.261956 8.416080 7.936773 41 H 9.936243 8.986137 6.835886 5.934078 5.485806 42 H 4.143720 2.666387 1.087470 2.175094 2.893807 43 H 3.891679 3.178660 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739117 2.364173 1.328180 0.000000 21 C 2.637009 3.726086 4.042543 3.613482 2.649809 22 C 3.097464 4.134102 4.642038 4.571628 3.881652 23 C 4.721926 5.567229 6.298814 6.602572 6.140444 24 C 4.844733 5.579277 6.000369 6.180881 5.787931 25 C 6.109228 6.671948 6.904159 7.109122 6.860877 26 C 7.188802 7.741353 8.087625 8.399741 8.168873 27 C 8.398795 8.849444 9.062672 9.375833 9.234551 28 C 8.675174 9.027055 9.014335 9.239454 9.182020 29 C 7.814298 8.138837 7.978465 8.091715 8.048276 30 C 6.498178 6.920138 6.855300 6.943177 6.804793 31 C 10.044043 10.325530 10.229842 10.459408 10.468134 32 H 5.624446 6.287789 6.981559 6.551011 5.704021 33 H 5.514419 6.119462 5.998733 4.877364 3.860799 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380036 4.355790 3.681810 2.727957 37 H 5.539046 6.326080 7.147840 7.559094 7.142761 38 H 7.240770 7.868312 8.398533 8.772587 8.478675 39 H 9.265835 9.718660 10.004080 10.373757 10.232446 40 H 8.309704 8.546236 8.204838 8.237472 8.268695 41 H 5.939091 6.334908 6.119322 6.073858 5.937211 42 H 4.303685 5.240182 5.250425 4.226595 2.929201 43 H 4.676741 5.873088 6.280573 5.507602 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096658 4.721582 3.025697 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210208 4.268737 2.793873 29 C 6.485283 5.516004 4.953154 3.763722 2.421258 30 C 5.124021 4.129924 3.771595 2.484610 1.400184 31 C 8.829334 7.726951 6.624584 5.707197 4.232345 32 H 6.324208 7.341397 9.051948 9.477344 10.910689 33 H 4.998290 6.448930 8.781622 8.594246 9.768836 34 H 2.970099 3.079345 4.282572 4.706846 6.058659 35 H 4.837275 5.239371 6.648683 6.261097 6.979165 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930873 3.482096 1.079996 2.211059 2.944124 38 H 6.291628 4.839804 2.726314 2.734084 2.161074 39 H 8.226946 6.869238 5.072843 4.655651 3.406704 40 H 6.948313 6.154774 5.896347 4.634406 3.406192 41 H 4.465010 3.728543 4.034514 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199494 7.340947 43 H 3.075686 4.099443 6.078716 6.108566 7.375716 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927223 13.250781 13.642160 12.773131 11.395625 33 H 11.045998 12.168949 12.156565 11.015746 9.766498 34 H 6.992555 8.273443 8.721566 8.003337 6.670849 35 H 8.112564 8.971642 8.841832 7.823216 6.825707 36 H 6.254495 7.317531 7.301004 6.214590 4.925019 37 H 2.915607 4.249231 5.284290 5.308994 4.310462 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599220 9.712134 9.736585 8.651640 7.385972 43 H 8.464750 9.675941 9.927452 9.023858 7.714104 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447753 4.164686 0.000000 34 H 10.120235 5.568089 6.084487 0.000000 35 H 9.972323 8.027479 6.989950 4.185320 0.000000 36 H 8.620001 6.894584 4.867185 3.980561 5.076003 37 H 6.627175 9.741461 9.759453 4.971498 7.439474 38 H 4.588163 11.771706 11.254475 6.884085 8.488901 39 H 2.671707 14.061520 13.147388 9.059975 9.897111 40 H 2.672988 13.255542 11.202654 8.618608 7.984064 41 H 4.603759 10.770573 8.884729 6.262371 6.127526 42 H 11.043854 5.193271 2.569260 4.791073 6.209948 43 H 11.286496 4.795487 3.539421 4.764885 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604183 2.256730 0.000000 39 H 8.317334 4.704449 2.463047 0.000000 40 H 6.537933 6.330772 4.956913 4.297225 0.000000 41 H 4.120641 4.780239 4.292873 4.957262 2.486895 42 H 2.494097 7.490630 8.827292 10.679394 8.919876 43 H 3.224977 6.962233 8.493986 10.543540 9.465104 41 42 43 41 H 0.000000 42 H 6.569530 0.000000 43 H 7.090018 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344805112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000011 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1406. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3322 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1406. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3331 3252. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001822 -0.000000447 0.000000197 2 9 -0.000000684 -0.000002809 0.000000407 3 9 -0.000002052 0.000001286 -0.000000285 4 8 0.000001415 0.000000664 -0.000000106 5 1 0.000001363 0.000000774 -0.000000053 6 7 -0.000000565 0.000002331 -0.000000345 7 7 0.000000729 0.000001681 -0.000000113 8 7 -0.000000141 0.000002072 -0.000000475 9 7 0.000000175 -0.000000045 0.000000014 10 7 -0.000000407 -0.000001641 0.000000210 11 6 0.000000439 0.000001782 -0.000000215 12 6 -0.000000779 0.000002377 -0.000000381 13 6 0.000000112 0.000002082 -0.000000326 14 6 0.000000327 0.000000920 -0.000000133 15 6 -0.000000737 0.000000180 -0.000000025 16 6 -0.000000263 -0.000000979 0.000000117 17 6 -0.000000923 -0.000001715 0.000000153 18 6 -0.000002208 -0.000001737 0.000000158 19 6 -0.000002361 -0.000000469 -0.000000102 20 6 -0.000001700 0.000000254 -0.000000136 21 6 -0.000000065 0.000000709 -0.000000072 22 6 0.000000560 0.000000022 0.000000032 23 6 0.000001948 -0.000000838 0.000000242 24 6 0.000000929 -0.000000604 0.000000142 25 6 0.000000712 -0.000000763 0.000000158 26 6 0.000001452 -0.000001238 0.000000253 27 6 0.000001204 -0.000001414 0.000000339 28 6 0.000000105 -0.000001298 0.000000175 29 6 -0.000000690 -0.000000804 0.000000124 30 6 -0.000000369 -0.000000657 0.000000045 31 6 -0.000000144 -0.000001453 0.000000220 32 1 0.000000840 0.000001453 -0.000000200 33 1 -0.000001569 0.000002849 -0.000000527 34 1 0.000000611 -0.000001190 0.000000225 35 1 -0.000002578 -0.000002206 0.000000221 36 1 -0.000000645 0.000001247 -0.000000211 37 1 0.000002560 -0.000001360 0.000000339 38 1 0.000002266 -0.000001473 0.000000341 39 1 0.000001786 -0.000001828 0.000000367 40 1 -0.000001479 -0.000000591 0.000000004 41 1 -0.000000978 -0.000000217 -0.000000035 42 1 -0.000000734 0.000002445 -0.000000397 43 1 0.000000718 0.000002649 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002849 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 0.000000124 RMS 0.000000036 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 78 83 DE= -3.64D-12 DEPred=-1.30D-11 R= 2.79D-01 Trust test= 2.79D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00107 0.00254 0.00302 0.00957 0.01034 Eigenvalues --- 0.01342 0.01615 0.01659 0.01718 0.01814 Eigenvalues --- 0.01878 0.01921 0.02003 0.02063 0.02096 Eigenvalues --- 0.02135 0.02147 0.02162 0.02189 0.02203 Eigenvalues --- 0.02212 0.02253 0.02295 0.02370 0.02482 Eigenvalues --- 0.02521 0.02537 0.02625 0.02658 0.03336 Eigenvalues --- 0.03362 0.03696 0.04668 0.05207 0.05792 Eigenvalues --- 0.05984 0.06190 0.06562 0.07267 0.07522 Eigenvalues --- 0.08233 0.08658 0.09210 0.10480 0.12326 Eigenvalues --- 0.13280 0.14290 0.15249 0.15816 0.15947 Eigenvalues --- 0.15999 0.16007 0.16017 0.16030 0.16136 Eigenvalues --- 0.16168 0.17229 0.18308 0.20319 0.21503 Eigenvalues --- 0.21977 0.22169 0.22568 0.22965 0.23795 Eigenvalues --- 0.23874 0.24258 0.24501 0.24666 0.25010 Eigenvalues --- 0.25231 0.25466 0.25981 0.27159 0.28465 Eigenvalues --- 0.29233 0.29771 0.30678 0.31450 0.33003 Eigenvalues --- 0.33342 0.33482 0.34283 0.34703 0.34938 Eigenvalues --- 0.35092 0.35203 0.35277 0.35392 0.35439 Eigenvalues --- 0.35460 0.35563 0.35643 0.35901 0.35973 Eigenvalues --- 0.36169 0.37066 0.37217 0.39964 0.42231 Eigenvalues --- 0.42506 0.42962 0.45762 0.45990 0.46195 Eigenvalues --- 0.46899 0.48206 0.48631 0.49036 0.49323 Eigenvalues --- 0.50917 0.51231 0.52151 0.52996 0.53959 Eigenvalues --- 0.55166 0.56100 0.57018 0.59615 0.61347 Eigenvalues --- 0.64411 0.68012 1.29668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.78809163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07438383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93484 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04755 A1 1.55200 -0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27738 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 0.00000 0.00000 -0.00000 -0.00000 1.95015 A9 2.00083 0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 0.00000 0.00000 -0.00000 -0.00000 2.01263 A23 1.99970 0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A26 2.03739 -0.00000 0.00000 -0.00000 -0.00000 2.03739 A27 2.14523 0.00000 0.00000 -0.00000 -0.00000 2.14523 A28 1.94333 0.00000 0.00000 0.00000 0.00000 1.94333 A29 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A30 2.10538 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A31 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 0.00000 0.00000 0.00000 0.00000 2.08413 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A35 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A36 2.07867 0.00000 0.00000 -0.00000 -0.00000 2.07867 A37 2.00400 0.00000 0.00000 0.00000 0.00000 2.00400 A38 2.06984 0.00000 0.00000 0.00000 0.00000 2.06984 A39 2.18573 -0.00000 0.00000 -0.00000 -0.00000 2.18573 A40 2.17565 -0.00000 0.00000 -0.00000 -0.00000 2.17565 A41 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 A42 2.13883 -0.00000 0.00000 0.00000 0.00000 2.13883 A43 2.06842 -0.00000 0.00000 0.00000 0.00000 2.06842 A44 2.18236 -0.00000 0.00000 0.00000 0.00000 2.18236 A45 2.03573 0.00000 0.00000 -0.00000 -0.00000 2.03573 A46 2.13696 0.00000 0.00000 -0.00000 -0.00000 2.13696 A47 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A48 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A49 1.99360 -0.00000 0.00000 0.00000 0.00000 1.99360 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A52 1.93317 0.00000 0.00000 -0.00000 -0.00000 1.93317 A53 2.10219 -0.00000 0.00000 0.00000 0.00000 2.10219 A54 2.24781 0.00000 0.00000 -0.00000 -0.00000 2.24781 A55 1.99575 -0.00000 0.00000 0.00000 0.00000 1.99575 A56 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A57 2.20974 0.00000 0.00000 -0.00000 -0.00000 2.20974 A58 2.11805 0.00000 0.00000 -0.00000 -0.00000 2.11805 A59 2.08656 0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 -0.00000 0.00000 0.00000 0.00000 2.07858 A61 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A62 2.09901 -0.00000 0.00000 -0.00000 -0.00000 2.09901 A63 2.07706 -0.00000 0.00000 0.00000 0.00000 2.07706 A64 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 -0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 -0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10538 A74 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A75 2.10248 -0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 D1 0.01120 -0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D3 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12432 0.00000 0.00000 -0.00001 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D23 2.26931 0.00000 0.00000 0.00001 0.00001 2.26932 D24 0.12001 0.00000 0.00000 0.00001 0.00001 0.12002 D25 -1.95876 0.00000 0.00000 0.00001 0.00001 -1.95875 D26 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00648 D27 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13675 D28 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D29 -3.13754 -0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.18934 0.00000 0.00000 0.00001 0.00001 1.18935 D31 -1.32372 0.00000 0.00000 0.00001 0.00001 -1.32371 D32 -2.62643 0.00000 0.00000 0.00001 0.00001 -2.62642 D33 -2.98732 -0.00000 0.00000 0.00001 0.00001 -2.98732 D34 0.78280 0.00000 0.00000 0.00001 0.00001 0.78281 D35 -0.51991 0.00000 0.00000 0.00001 0.00001 -0.51991 D36 -0.88287 0.00000 0.00000 0.00001 0.00001 -0.88286 D37 2.88726 0.00000 0.00000 0.00001 0.00001 2.88727 D38 1.58454 0.00000 0.00000 0.00001 0.00001 1.58455 D39 -0.04596 0.00000 0.00000 -0.00000 -0.00000 -0.04596 D40 -2.56341 0.00000 0.00000 -0.00000 -0.00000 -2.56342 D41 2.45548 -0.00000 0.00000 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-0.19088 D60 -2.54820 0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71970 0.00000 0.00000 0.00001 0.00001 2.71971 D74 -0.25449 0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14572 0.00000 0.00000 0.00001 0.00001 -0.14572 D76 2.98316 0.00000 0.00000 0.00001 0.00001 2.98317 D77 1.17052 0.00000 0.00000 0.00001 0.00001 1.17053 D78 -1.98377 0.00000 0.00000 0.00001 0.00001 -1.98377 D79 -2.75770 0.00000 0.00000 0.00001 0.00001 -2.75770 D80 0.37118 0.00000 0.00000 0.00000 0.00000 0.37119 D81 0.01200 -0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12438 0.00000 0.00000 0.00001 0.00001 -3.12437 D84 0.00885 0.00000 0.00000 0.00001 0.00001 0.00885 D85 -3.00626 0.00000 0.00000 0.00009 0.00009 -3.00617 D86 0.13601 0.00000 0.00000 0.00009 0.00009 0.13611 D87 0.14405 0.00000 0.00000 0.00010 0.00010 0.14415 D88 -2.99686 0.00000 0.00000 0.00010 0.00010 -2.99677 D89 -3.13339 -0.00000 0.00000 0.00000 0.00000 -3.13338 D90 0.01860 0.00000 0.00000 0.00001 0.00001 0.01861 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 0.00001 0.00001 -3.12366 D93 3.13487 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D96 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 0.00000 0.00000 -0.00001 -0.00001 3.12747 D100 -0.00910 -0.00000 0.00000 -0.00001 -0.00001 -0.00910 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D104 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13941 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.544563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578303 5.333677 7.261293 2 9 0 -1.127507 7.968501 3.817411 3 9 0 3.875606 9.622274 3.827633 4 8 0 3.099134 5.642115 4.899172 5 1 0 3.278929 5.389133 3.971787 6 7 0 5.299218 7.394279 0.962004 7 7 0 4.424347 5.993429 2.492931 8 7 0 4.969125 7.070850 3.098481 9 7 0 2.035436 7.549761 8.474667 10 7 0 -0.329122 9.373858 15.482038 11 6 0 4.644329 6.235770 1.212871 12 6 0 5.481524 7.894410 2.169884 13 6 0 4.924532 7.192376 4.546627 14 6 0 3.516939 6.947926 5.055010 15 6 0 2.405375 8.022706 4.909239 16 6 0 1.045698 7.535091 4.562278 17 6 0 0.101560 8.395055 4.137217 18 6 0 0.338460 9.827082 4.264449 19 6 0 1.627556 10.192326 4.201400 20 6 0 2.655311 9.363443 4.345406 21 6 0 3.040044 7.600890 6.286249 22 6 0 2.257430 6.937828 7.349618 23 6 0 0.953161 5.546245 8.843932 24 6 0 1.296772 6.773813 9.340233 25 6 0 0.946967 7.315622 10.666762 26 6 0 0.339379 6.516310 11.643416 27 6 0 0.007498 7.041386 12.882046 28 6 0 0.286476 8.384017 13.162359 29 6 0 0.898568 9.190830 12.197691 30 6 0 1.225154 8.656093 10.960474 31 6 0 -0.054525 8.932874 14.447535 32 1 0 4.320311 5.552499 0.441543 33 1 0 5.958855 8.830765 2.419612 34 1 0 0.815529 6.482176 4.667145 35 1 0 -0.478107 10.462024 4.602281 36 1 0 3.661875 8.394617 6.688468 37 1 0 0.371186 4.766013 9.311837 38 1 0 0.130483 5.471044 11.442081 39 1 0 -0.461742 6.420038 13.636458 40 1 0 1.112937 10.229648 12.422623 41 1 0 1.699375 9.270438 10.204367 42 1 0 5.293360 8.179758 4.814271 43 1 0 5.569262 6.427010 4.988198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111167 0.000000 3 F 5.954804 5.269365 0.000000 4 O 2.826248 4.944368 4.194374 0.000000 5 H 3.703519 5.108194 4.277415 0.977941 0.000000 6 N 7.600812 7.055911 3.899033 4.838568 4.142581 7 N 5.592184 6.039722 3.905260 2.769406 1.965750 8 N 5.643089 6.204157 2.870054 2.963214 2.539212 9 N 2.567542 5.645316 5.410773 4.189836 5.146893 10 N 9.356387 11.776076 12.392199 11.733537 12.703619 11 C 6.840884 6.565065 4.346990 4.040900 3.192606 12 C 6.907599 6.811690 2.883161 4.265867 3.791397 13 C 4.692699 6.145023 2.742554 2.420676 2.508014 14 C 3.351387 4.913665 2.964327 1.379851 1.913075 15 C 3.667027 3.698146 2.426946 2.479640 2.928757 16 C 3.523432 2.337839 3.592272 2.813086 3.152957 17 C 4.616563 1.339712 3.980620 4.140616 4.377055 18 C 5.541568 2.408988 3.569895 5.053527 5.331734 19 C 5.742112 3.561350 2.349125 4.832892 5.084330 20 C 5.089338 4.066245 1.350630 3.788393 4.040251 21 C 2.868389 4.857858 3.290737 2.400890 3.210244 22 C 1.744223 4.999658 4.714778 2.896899 3.853785 23 C 1.714857 5.955033 7.093515 4.491717 5.401081 24 C 2.544650 6.148656 6.719589 4.924659 5.887826 25 C 3.990477 7.186328 7.789176 6.379462 7.346570 26 C 4.704950 8.093638 9.123507 7.339297 8.292488 27 C 6.080835 9.182341 10.178685 8.674240 9.634568 28 C 6.767272 9.460447 10.077314 9.149281 10.118830 29 C 6.301404 8.707937 8.894199 8.408581 9.369338 30 C 4.984686 7.551897 7.670452 7.023905 7.983280 31 C 8.201367 10.727575 11.344758 10.580449 11.550382 32 H 7.353604 6.849253 5.312855 4.622744 3.684263 33 H 7.406804 7.274192 2.636083 4.949112 4.629912 34 H 2.937768 2.589710 4.464198 2.444257 2.783272 35 H 6.131811 2.693584 4.501120 6.009685 6.344057 36 H 3.746832 5.600243 3.120449 3.330844 4.069390 37 H 2.446243 6.533815 8.120390 5.261261 6.112232 38 H 4.426516 8.121295 9.446612 7.186920 8.107078 39 H 6.781202 9.962664 11.192853 9.467057 10.414473 40 H 7.129265 9.175077 9.048486 9.032870 9.976909 41 H 4.916750 7.104894 6.747037 6.577929 7.510298 42 H 5.281074 6.501222 2.250407 3.355811 3.543345 43 H 4.721239 6.970915 3.798039 2.593360 2.712177 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626479 6.143229 0.000000 10 N 15.698036 14.238668 13.664836 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199024 1.342794 7.193371 14.600199 13 C 3.609803 2.430087 1.453920 4.889182 12.326515 14 C 4.486475 2.880747 2.439665 3.775064 11.375422 15 C 4.934563 3.746032 3.279892 3.615634 11.003961 16 C 5.574427 4.251375 4.213254 4.035664 11.158510 17 C 6.172454 5.211331 5.150310 4.823678 11.395108 18 C 6.436908 5.876192 5.513561 5.078568 11.246572 19 C 5.639491 5.326504 4.703842 5.040866 11.478296 20 C 4.723904 4.232983 3.487771 4.552415 11.529593 21 C 5.787412 4.346203 3.763530 2.408532 9.952750 22 C 7.089601 5.401373 5.044121 1.299799 8.874725 23 C 9.188484 7.251505 7.173744 2.306893 7.769126 24 C 9.305873 7.568109 7.248026 1.377289 6.864804 25 C 10.636287 8.980639 8.574179 2.458631 5.389955 26 C 11.809462 10.034527 9.734371 3.739733 4.831924 27 C 13.046618 11.337569 10.969811 4.878111 3.509088 28 C 13.227088 11.690748 11.177355 5.072406 2.596084 29 C 12.199753 10.809109 10.191142 4.224510 3.511076 30 C 10.870123 9.435247 8.851059 2.838972 4.834822 31 C 14.590730 13.100122 12.550109 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199892 33 H 2.150171 3.226541 2.130195 7.327884 14.507259 34 H 5.887569 4.241420 4.478795 4.138253 11.253176 35 H 7.485998 6.960729 6.590434 5.458439 10.935054 36 H 6.039368 4.893832 4.043423 2.559217 9.706381 37 H 10.045546 8.026963 8.065923 3.349602 7.732661 38 H 11.842579 9.939690 9.776886 4.093343 5.635995 39 H 13.956347 12.175141 11.872946 5.844336 3.485513 40 H 12.526374 11.292022 10.572975 4.859954 3.488830 41 H 10.094559 8.810818 8.125458 2.462830 5.655025 42 H 3.931536 3.305122 2.068511 4.940593 12.117732 43 H 4.149551 2.779421 2.084640 5.089593 12.393366 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479589 2.540078 0.000000 14 C 4.066966 3.616542 1.516420 0.000000 15 C 4.676451 4.121070 2.677142 1.553053 0.000000 16 C 5.084969 5.052644 3.893977 2.587388 1.485555 17 C 5.818167 5.750223 4.987496 3.821170 2.458094 18 C 6.383585 5.879925 5.296542 4.360877 2.818450 19 C 5.804012 4.925499 4.470899 3.850266 2.411076 20 C 4.852969 3.857257 3.146965 2.660951 1.475788 21 C 5.493309 4.794938 2.597010 1.473003 1.573814 22 C 6.621921 6.175717 3.877498 2.617573 2.674753 23 C 8.504896 8.400171 6.078517 4.784725 4.870688 24 C 8.806228 8.377457 6.026151 4.829347 4.735235 25 C 10.208459 9.648530 7.300156 6.183180 5.981304 26 C 11.287496 10.866859 8.476150 7.327364 7.203243 27 C 12.582482 12.059976 9.678803 8.578309 8.383225 28 C 12.899462 12.168104 9.857100 8.844623 8.528440 29 C 11.976200 11.101401 8.873612 7.931227 7.533692 30 C 10.609641 9.796495 7.547536 6.560839 6.197705 31 C 14.300697 13.508033 11.218215 10.242797 9.892352 32 H 1.080182 3.133707 4.461613 4.886380 5.452450 33 H 3.149318 1.080264 2.877210 4.056274 4.413436 34 H 5.162599 5.477428 4.171668 2.768570 2.226983 35 H 7.455781 6.930108 6.315236 5.339872 3.789322 36 H 5.967244 4.896829 2.761734 2.186802 2.209698 37 H 9.274329 9.322548 7.023349 5.725127 5.841819 38 H 11.206978 10.976337 8.572817 7.378614 7.373205 39 H 13.433222 12.999173 10.594031 9.473638 9.324874 40 H 12.412909 11.386682 9.261997 8.416093 7.936745 41 H 9.936245 8.986157 6.835935 5.934094 5.485769 42 H 4.143720 2.666385 1.087470 2.175094 2.893811 43 H 3.891680 3.178656 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417045 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364172 1.328181 0.000000 21 C 2.637010 3.726087 4.042544 3.613483 2.649808 22 C 3.097464 4.134103 4.642036 4.571628 3.881650 23 C 4.721931 5.567235 6.298816 6.602574 6.140444 24 C 4.844733 5.579277 6.000366 6.180878 5.787928 25 C 6.109226 6.671944 6.904153 7.109116 6.860871 26 C 7.188832 7.741399 8.087667 8.399768 8.168883 27 C 8.398817 8.849480 9.062704 9.375853 9.234559 28 C 8.675165 9.027043 9.014319 9.239441 9.182011 29 C 7.814259 8.138778 7.978400 8.091668 8.048249 30 C 6.498135 6.920075 6.855231 6.943128 6.804764 31 C 10.044033 10.325515 10.229824 10.459393 10.468124 32 H 5.624431 6.287765 6.981533 6.550988 5.704005 33 H 5.514427 6.119471 5.998742 4.877373 3.860807 34 H 1.082869 2.109426 3.402668 3.826424 3.433659 35 H 3.300078 2.196510 1.088147 2.160384 3.330341 36 H 3.479059 4.380037 4.355790 3.681809 2.727954 37 H 5.539049 6.326083 7.147840 7.559095 7.142761 38 H 7.240828 7.868399 8.398614 8.772639 8.478698 39 H 9.265876 9.718723 10.004140 10.373796 10.232463 40 H 8.309643 8.546143 8.204735 8.237398 8.268655 41 H 5.939014 6.334794 6.119197 6.073768 5.937162 42 H 4.303688 5.240185 5.250429 4.226601 2.929206 43 H 4.676739 5.873086 6.280572 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612461 2.216373 1.367957 0.000000 25 C 4.863255 3.586570 2.540363 1.474991 0.000000 26 C 6.096651 4.721577 3.025700 2.507501 1.400684 27 C 7.281066 5.973330 4.408638 3.778658 2.421836 28 C 7.448243 6.305877 5.210205 4.268736 2.793872 29 C 6.485289 5.516007 4.953148 3.763722 2.421258 30 C 5.124028 4.129928 3.771589 2.484610 1.400184 31 C 8.829334 7.726951 6.624580 5.707196 4.232344 32 H 6.324205 7.341398 9.051955 9.477346 10.910690 33 H 4.998292 6.448932 8.781625 8.594246 9.768836 34 H 2.970099 3.079345 4.282577 4.706846 6.058657 35 H 4.837274 5.239369 6.648685 6.261093 6.979156 36 H 1.085567 2.128807 4.482898 3.905454 4.935765 37 H 4.930874 3.482097 1.079996 2.211058 2.944122 38 H 6.291614 4.839795 2.726322 2.734082 2.161073 39 H 8.226938 6.869233 5.072847 4.655650 3.406703 40 H 6.948323 6.154780 5.896339 4.634405 3.406191 41 H 4.465024 3.728550 4.034506 2.672443 2.145048 42 H 2.753041 4.145750 6.481581 6.199494 7.340948 43 H 3.075691 4.099448 6.078719 6.108572 7.375726 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414473 2.789696 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250783 13.642159 12.773128 11.395622 33 H 11.045984 12.168938 12.156566 11.015760 9.766512 34 H 6.992585 8.273466 8.721558 8.003301 6.670809 35 H 8.112615 8.971682 8.841812 7.823134 6.825621 36 H 6.254480 7.317520 7.301007 6.214608 4.925039 37 H 2.915615 4.249233 5.284283 5.308982 4.310451 38 H 1.084783 2.134151 3.386607 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599198 9.712117 9.736590 8.651668 7.386001 43 H 8.464725 9.675924 9.927468 9.023906 7.714154 31 32 33 34 35 31 C 0.000000 32 H 15.057687 0.000000 33 H 13.447755 4.164686 0.000000 34 H 10.120225 5.568079 6.084495 0.000000 35 H 9.972300 8.027452 6.989959 4.185318 0.000000 36 H 8.620004 6.894581 4.867184 3.980561 5.076002 37 H 6.627168 9.741471 9.759458 4.971501 7.439473 38 H 4.588165 11.771709 11.254448 6.884144 8.489001 39 H 2.671706 14.061524 13.147369 9.060015 9.897185 40 H 2.672988 13.255536 11.202679 8.618552 7.983932 41 H 4.603758 10.770567 8.884756 6.262302 6.127372 42 H 11.043860 5.193271 2.569258 4.791075 6.209952 43 H 11.286514 4.795490 3.539415 4.764882 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604154 2.256756 0.000000 39 H 8.317316 4.704457 2.463049 0.000000 40 H 6.537962 6.330757 4.956914 4.297224 0.000000 41 H 4.120681 4.780224 4.292873 4.957263 2.486895 42 H 2.494098 7.490631 8.827248 10.679364 8.919921 43 H 3.224984 6.962238 8.493927 10.543504 9.465176 41 42 43 41 H 0.000000 42 H 6.569585 0.000000 43 H 7.090101 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253067 0.0636597 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4348928406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000056 0.000045 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2083 679. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2498 1725. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001865 -0.000000528 0.000000202 2 9 -0.000000649 -0.000002738 0.000000383 3 9 -0.000001950 0.000001257 -0.000000347 4 8 0.000001302 0.000000734 -0.000000134 5 1 0.000001450 0.000000803 0.000000100 6 7 -0.000000614 0.000002317 -0.000000420 7 7 0.000000740 0.000001489 -0.000000297 8 7 0.000000091 0.000002228 -0.000000154 9 7 0.000000202 0.000000034 -0.000000009 10 7 -0.000000387 -0.000001635 0.000000265 11 6 0.000000372 0.000001741 -0.000000202 12 6 -0.000000826 0.000002456 -0.000000512 13 6 -0.000000031 0.000002155 -0.000000360 14 6 0.000000173 0.000000890 -0.000000172 15 6 -0.000000426 0.000000156 0.000000016 16 6 -0.000000194 -0.000000992 0.000000197 17 6 -0.000001077 -0.000001990 0.000000235 18 6 -0.000002042 -0.000001283 0.000000109 19 6 -0.000002482 -0.000000657 -0.000000022 20 6 -0.000001858 0.000000267 -0.000000104 21 6 -0.000000137 0.000000695 -0.000000255 22 6 0.000000622 0.000000139 0.000000064 23 6 0.000001877 -0.000000953 0.000000149 24 6 0.000000975 -0.000000589 0.000000205 25 6 0.000000674 -0.000000859 0.000000125 26 6 0.000001427 -0.000001298 0.000000246 27 6 0.000001139 -0.000001581 0.000000249 28 6 0.000000128 -0.000001148 0.000000246 29 6 -0.000000608 -0.000000762 0.000000054 30 6 -0.000000328 -0.000000553 0.000000096 31 6 -0.000000175 -0.000001477 0.000000199 32 1 0.000000856 0.000001459 -0.000000130 33 1 -0.000001518 0.000002880 -0.000000479 34 1 0.000000610 -0.000001179 0.000000210 35 1 -0.000002624 -0.000002280 0.000000152 36 1 -0.000000696 0.000001139 -0.000000188 37 1 0.000002597 -0.000001322 0.000000332 38 1 0.000002213 -0.000001390 0.000000346 39 1 0.000001740 -0.000001824 0.000000374 40 1 -0.000001439 -0.000000627 0.000000023 41 1 -0.000000936 -0.000000246 -0.000000008 42 1 -0.000000755 0.000002409 -0.000000398 43 1 0.000000699 0.000002666 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002880 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000042 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 78 84 DE= 9.09D-12 DEPred=-2.54D-11 R=-3.57D-01 Trust test=-3.57D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00111 0.00217 0.00367 0.00957 0.01036 Eigenvalues --- 0.01331 0.01615 0.01658 0.01714 0.01816 Eigenvalues --- 0.01883 0.01919 0.02004 0.02061 0.02097 Eigenvalues --- 0.02136 0.02147 0.02163 0.02189 0.02203 Eigenvalues --- 0.02213 0.02252 0.02293 0.02371 0.02484 Eigenvalues --- 0.02521 0.02536 0.02625 0.02657 0.03331 Eigenvalues --- 0.03411 0.03738 0.04662 0.05210 0.05802 Eigenvalues --- 0.05971 0.06173 0.06544 0.07242 0.07508 Eigenvalues --- 0.08231 0.08764 0.09205 0.10528 0.12337 Eigenvalues --- 0.13209 0.14381 0.15286 0.15816 0.15949 Eigenvalues --- 0.15999 0.16007 0.16017 0.16032 0.16131 Eigenvalues --- 0.16165 0.17267 0.18306 0.20304 0.21472 Eigenvalues --- 0.22000 0.22262 0.22614 0.22980 0.23789 Eigenvalues --- 0.23934 0.24262 0.24501 0.24664 0.25011 Eigenvalues --- 0.25323 0.25388 0.25983 0.27229 0.28465 Eigenvalues --- 0.29180 0.29833 0.30607 0.31437 0.32945 Eigenvalues --- 0.33349 0.33476 0.34293 0.34715 0.34945 Eigenvalues --- 0.35096 0.35206 0.35273 0.35391 0.35439 Eigenvalues --- 0.35464 0.35561 0.35625 0.35910 0.35973 Eigenvalues --- 0.36163 0.37031 0.37184 0.39744 0.42200 Eigenvalues --- 0.42508 0.43091 0.45770 0.45944 0.46267 Eigenvalues --- 0.46909 0.48190 0.48452 0.48992 0.49397 Eigenvalues --- 0.50879 0.51319 0.52061 0.53036 0.53950 Eigenvalues --- 0.55157 0.56017 0.57014 0.59564 0.61164 Eigenvalues --- 0.64421 0.67758 1.29653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.91377306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37193 0.62807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 0.00000 2.55914 R8 2.49440 0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 0.00000 -0.00000 2.74751 R13 2.45626 0.00000 -0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 -0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 -0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 R31 2.50990 0.00000 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0.00000 -0.00000 -0.00000 3.08565 D55 -2.44256 0.00000 0.00000 -0.00000 0.00000 -2.44256 D56 0.53889 -0.00000 0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 0.00000 0.00000 -0.00001 -0.00000 1.27786 D58 -2.02389 -0.00000 0.00000 -0.00000 -0.00000 -2.02389 D59 -0.19088 -0.00000 0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 -0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 -0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51687 -0.00000 -0.00000 0.00000 -0.00000 0.51686 D70 -2.40517 -0.00000 -0.00000 0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 -0.00000 0.00000 -0.28359 D72 2.62169 0.00000 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-0.00001 -0.00000 -0.00001 0.01860 D91 0.00753 0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12366 -0.00000 -0.00001 -0.00000 -0.00001 -3.12367 D93 3.13487 0.00000 0.00000 -0.00000 0.00000 3.13487 D94 -0.00555 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00606 0.00000 0.00000 -0.00000 0.00000 -0.00606 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D99 3.12747 0.00000 0.00001 0.00000 0.00001 3.12748 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 -0.00000 0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D111 -3.13941 -0.00000 -0.00000 0.00000 -0.00000 -3.13941 D112 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.013864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578320 5.333674 7.261298 2 9 0 -1.127512 7.968472 3.817411 3 9 0 3.875589 9.622279 3.827625 4 8 0 3.099145 5.642118 4.899176 5 1 0 3.278945 5.389134 3.971793 6 7 0 5.299211 7.394284 0.962002 7 7 0 4.424360 5.993430 2.492937 8 7 0 4.969127 7.070860 3.098481 9 7 0 2.035436 7.549764 8.474667 10 7 0 -0.329117 9.373859 15.482040 11 6 0 4.644336 6.235769 1.212875 12 6 0 5.481514 7.894422 2.169880 13 6 0 4.924532 7.192391 4.546626 14 6 0 3.516941 6.947933 5.055011 15 6 0 2.405370 8.022705 4.909238 16 6 0 1.045696 7.535080 4.562280 17 6 0 0.101551 8.395035 4.137215 18 6 0 0.338442 9.827064 4.264440 19 6 0 1.627536 10.192317 4.201390 20 6 0 2.655296 9.363442 4.345401 21 6 0 3.040043 7.600896 6.286248 22 6 0 2.257435 6.937830 7.349620 23 6 0 0.953176 5.546241 8.843936 24 6 0 1.296777 6.773813 9.340235 25 6 0 0.946969 7.315623 10.666763 26 6 0 0.339325 6.516327 11.643396 27 6 0 0.007445 7.041404 12.882026 28 6 0 0.286479 8.384018 13.162361 29 6 0 0.898627 9.190815 12.197713 30 6 0 1.225211 8.656077 10.960496 31 6 0 -0.054521 8.932876 14.447537 32 1 0 4.320324 5.552491 0.441551 33 1 0 5.958836 8.830783 2.419603 34 1 0 0.815534 6.482164 4.667151 35 1 0 -0.478130 10.462002 4.602268 36 1 0 3.661869 8.394627 6.688466 37 1 0 0.371212 4.766003 9.311844 38 1 0 0.130378 5.471074 11.442043 39 1 0 -0.461840 6.420069 13.636421 40 1 0 1.113039 10.229620 12.422661 41 1 0 1.699474 9.270410 10.204406 42 1 0 5.293352 8.179777 4.814267 43 1 0 5.569268 6.427031 4.988201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111169 0.000000 3 F 5.954804 5.269364 0.000000 4 O 2.826246 4.944367 4.194373 0.000000 5 H 3.703519 5.108198 4.277415 0.977941 0.000000 6 N 7.600808 7.055907 3.899032 4.838566 4.142577 7 N 5.592182 6.039727 3.905264 2.769405 1.965748 8 N 5.643088 6.204158 2.870055 2.963214 2.539210 9 N 2.567542 5.645317 5.410775 4.189836 5.146894 10 N 9.356388 11.776083 12.392201 11.733536 12.703619 11 C 6.840881 6.565066 4.346992 4.040897 3.192602 12 C 6.907597 6.811686 2.883159 4.265866 3.791394 13 C 4.692698 6.145022 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667027 3.698146 2.426946 2.479641 2.928760 16 C 3.523432 2.337839 3.592272 2.813086 3.152961 17 C 4.616565 1.339712 3.980620 4.140616 4.377058 18 C 5.541571 2.408988 3.569895 5.053527 5.331738 19 C 5.742114 3.561350 2.349125 4.832892 5.084332 20 C 5.089339 4.066245 1.350631 3.788392 4.040253 21 C 2.868389 4.857858 3.290737 2.400890 3.210244 22 C 1.744223 4.999659 4.714779 2.896899 3.853785 23 C 1.714857 5.955034 7.093516 4.491716 5.401080 24 C 2.544650 6.148656 6.719591 4.924659 5.887826 25 C 3.990478 7.186328 7.789178 6.379462 7.346570 26 C 4.704950 8.093601 9.123507 7.339302 8.292492 27 C 6.080836 9.182311 10.178685 8.674243 9.634571 28 C 6.767274 9.460452 10.077316 9.149280 10.118830 29 C 6.301405 8.707975 8.894203 8.408577 9.369336 30 C 4.984688 7.551938 7.670456 7.023900 7.983277 31 C 8.201369 10.727580 11.344760 10.580449 11.550382 32 H 7.353600 6.849256 5.312858 4.622741 3.684259 33 H 7.406801 7.274185 2.636078 4.949111 4.629909 34 H 2.937766 2.589710 4.464198 2.444257 2.783278 35 H 6.131817 2.693583 4.501120 6.009686 6.344061 36 H 3.746832 5.600244 3.120451 3.330844 4.069389 37 H 2.446242 6.533818 8.120390 5.261258 6.112230 38 H 4.426516 8.121226 9.446612 7.186929 8.107085 39 H 6.781202 9.962612 11.192851 9.467063 10.414477 40 H 7.129267 9.175140 9.048491 9.032863 9.976905 41 H 4.916752 7.104970 6.747046 6.577921 7.510293 42 H 5.281073 6.501221 2.250406 3.355811 3.543344 43 H 4.721236 6.970915 3.798038 2.593361 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143230 0.000000 10 N 15.698035 14.238667 13.664835 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433467 12 C 1.319978 2.199025 1.342794 7.193371 14.600198 13 C 3.609803 2.430086 1.453920 4.889182 12.326512 14 C 4.486473 2.880748 2.439665 3.775064 11.375421 15 C 4.934563 3.746037 3.279894 3.615634 11.003961 16 C 5.574426 4.251381 4.213256 4.035663 11.158511 17 C 6.172451 5.211337 5.150311 4.823679 11.395114 18 C 6.436905 5.876198 5.513562 5.078573 11.246581 19 C 5.639488 5.326508 4.703843 5.040870 11.478302 20 C 4.723903 4.232988 3.487773 4.552417 11.529595 21 C 5.787411 4.346204 3.763530 2.408533 9.952750 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188481 7.251503 7.173743 2.306892 7.769128 24 C 9.305872 7.568109 7.248026 1.377289 6.864804 25 C 10.636286 8.980639 8.574180 2.458631 5.389956 26 C 11.809465 10.034532 9.734379 3.739736 4.831924 27 C 13.046620 11.337573 10.969818 4.878113 3.509088 28 C 13.227087 11.690748 11.177355 5.072406 2.596084 29 C 12.199749 10.809105 10.191134 4.224507 3.511077 30 C 10.870119 9.435243 8.851051 2.838968 4.834822 31 C 14.590729 13.100122 12.550108 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199891 33 H 2.150171 3.226541 2.130195 7.327884 14.507258 34 H 5.887569 4.241427 4.478798 4.138250 11.253175 35 H 7.485994 6.960734 6.590435 5.458446 10.935068 36 H 6.039368 4.893833 4.043424 2.559217 9.706380 37 H 10.045542 8.026960 8.065920 3.349602 7.732666 38 H 11.842586 9.939701 9.776903 4.093350 5.635995 39 H 13.956350 12.175148 11.872957 5.844339 3.485513 40 H 12.526367 11.292014 10.572962 4.859949 3.488831 41 H 10.094552 8.810809 8.125443 2.462821 5.655025 42 H 3.931536 3.305122 2.068511 4.940594 12.117730 43 H 4.149553 2.779419 2.084640 5.089592 12.393361 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616541 1.516420 0.000000 15 C 4.676453 4.121068 2.677142 1.553054 0.000000 16 C 5.084972 5.052642 3.893977 2.587388 1.485555 17 C 5.818169 5.750219 4.987496 3.821169 2.458094 18 C 6.383586 5.879922 5.296542 4.360877 2.818451 19 C 5.804014 4.925495 4.470898 3.850266 2.411076 20 C 4.852972 3.857255 3.146965 2.660951 1.475788 21 C 5.493309 4.794937 2.597010 1.473003 1.573814 22 C 6.621920 6.175716 3.877497 2.617573 2.674753 23 C 8.504894 8.400169 6.078516 4.784724 4.870687 24 C 8.806226 8.377457 6.026151 4.829347 4.735234 25 C 10.208458 9.648530 7.300155 6.183180 5.981303 26 C 11.287498 10.866865 8.476162 7.327369 7.203235 27 C 12.582483 12.059981 9.678813 8.578313 8.383218 28 C 12.899462 12.168103 9.857099 8.844623 8.528439 29 C 11.976198 11.101393 8.873599 7.931222 7.533699 30 C 10.609639 9.796488 7.547522 6.560834 6.197714 31 C 14.300697 13.508032 11.218213 10.242797 9.892352 32 H 1.080182 3.133707 4.461612 4.886379 5.452453 33 H 3.149318 1.080264 2.877211 4.056273 4.413433 34 H 5.162603 5.477428 4.171669 2.768569 2.226983 35 H 7.455782 6.930104 6.315237 5.339874 3.789323 36 H 5.967244 4.896829 2.761733 2.186802 2.209698 37 H 9.274325 9.322545 7.023346 5.725125 5.841819 38 H 11.206983 10.976351 8.572842 7.378625 7.373191 39 H 13.433224 12.999182 10.594048 9.473644 9.324862 40 H 12.412905 11.386670 9.261975 8.416085 7.936757 41 H 9.936241 8.986144 6.835908 5.934084 5.485787 42 H 4.143720 2.666386 1.087470 2.175094 2.893810 43 H 3.891679 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364172 1.328181 0.000000 21 C 2.637009 3.726088 4.042546 3.613485 2.649809 22 C 3.097463 4.134105 4.642041 4.571631 3.881652 23 C 4.721930 5.567236 6.298820 6.602577 6.140445 24 C 4.844731 5.579277 6.000370 6.180881 5.787929 25 C 6.109224 6.671945 6.904157 7.109120 6.860872 26 C 7.188811 7.741371 8.087643 8.399752 8.168875 27 C 8.398800 8.849457 9.062684 9.375840 9.234552 28 C 8.675165 9.027047 9.014326 9.239447 9.182013 29 C 7.814277 8.138810 7.978436 8.091693 8.048261 30 C 6.498155 6.920109 6.855271 6.943156 6.804778 31 C 10.044034 10.325520 10.229832 10.459399 10.468126 32 H 5.624435 6.287769 6.981536 6.550991 5.704008 33 H 5.514423 6.119465 5.998735 4.877366 3.860803 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479059 4.380039 4.355794 3.681813 2.727956 37 H 5.539050 6.326087 7.147846 7.559099 7.142762 38 H 7.240792 7.868347 8.398567 8.772609 8.478684 39 H 9.265848 9.718683 10.004104 10.373772 10.232451 40 H 8.309673 8.546194 8.204793 8.237439 8.268673 41 H 5.939055 6.334859 6.119270 6.073820 5.937187 42 H 4.303687 5.240184 5.250428 4.226600 2.929205 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096655 4.721580 3.025699 2.507501 1.400684 27 C 7.281069 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485286 5.516005 4.953152 3.763722 2.421258 30 C 5.124024 4.129926 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624582 5.707197 4.232345 32 H 6.324205 7.341396 9.051951 9.477344 10.910689 33 H 4.998291 6.448931 8.781624 8.594246 9.768836 34 H 2.970097 3.079342 4.282573 4.706842 6.058652 35 H 4.837278 5.239375 6.648692 6.261100 6.979163 36 H 1.085567 2.128807 4.482898 3.905455 4.935765 37 H 4.930874 3.482096 1.079996 2.211058 2.944124 38 H 6.291623 4.839801 2.726317 2.734084 2.161073 39 H 8.226943 6.869236 5.072845 4.655651 3.406704 40 H 6.948317 6.154776 5.896344 4.634406 3.406191 41 H 4.465016 3.728545 4.034511 2.672443 2.145048 42 H 2.753041 4.145750 6.481580 6.199495 7.340948 43 H 3.075689 4.099446 6.078717 6.108571 7.375724 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927224 13.250781 13.642158 12.773127 11.395621 33 H 11.045993 12.168945 12.156565 11.015751 9.766503 34 H 6.992562 8.273446 8.721556 8.003315 6.670826 35 H 8.112587 8.971659 8.841824 7.823182 6.825672 36 H 6.254490 7.317528 7.301006 6.214598 4.925028 37 H 2.915610 4.249232 5.284288 5.308989 4.310458 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599212 9.712129 9.736589 8.651653 7.385985 43 H 8.464745 9.675939 9.927465 9.023883 7.714129 31 32 33 34 35 31 C 0.000000 32 H 15.057687 0.000000 33 H 13.447754 4.164686 0.000000 34 H 10.120224 5.568083 6.084492 0.000000 35 H 9.972312 8.027455 6.989952 4.185318 0.000000 36 H 8.620003 6.894581 4.867184 3.980559 5.076008 37 H 6.627173 9.741466 9.759455 4.971499 7.439483 38 H 4.588164 11.771709 11.254465 6.884105 8.488944 39 H 2.671707 14.061522 13.147381 9.059985 9.897142 40 H 2.672988 13.255536 11.202663 8.618577 7.984008 41 H 4.603758 10.770567 8.884739 6.262336 6.127463 42 H 11.043858 5.193271 2.569259 4.791074 6.209952 43 H 11.286510 4.795488 3.539418 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604172 2.256740 0.000000 39 H 8.317328 4.704453 2.463048 0.000000 40 H 6.537946 6.330767 4.956913 4.297225 0.000000 41 H 4.120658 4.780233 4.292873 4.957263 2.486895 42 H 2.494097 7.490629 8.827275 10.679383 8.919896 43 H 3.224981 6.962234 8.493966 10.543530 9.465139 41 42 43 41 H 0.000000 42 H 6.569554 0.000000 43 H 7.090057 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253065 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4347579783 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000041 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1296. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 2351 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1296. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2164 421. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001869 -0.000000463 0.000000168 2 9 -0.000000682 -0.000002781 0.000000380 3 9 -0.000002048 0.000001243 -0.000000286 4 8 0.000001341 0.000000689 -0.000000062 5 1 0.000001415 0.000000775 -0.000000006 6 7 -0.000000555 0.000002319 -0.000000343 7 7 0.000000720 0.000001622 -0.000000234 8 7 -0.000000007 0.000002150 -0.000000333 9 7 0.000000196 -0.000000071 0.000000039 10 7 -0.000000389 -0.000001640 0.000000237 11 6 0.000000379 0.000001692 -0.000000208 12 6 -0.000000822 0.000002451 -0.000000404 13 6 0.000000021 0.000002122 -0.000000339 14 6 0.000000251 0.000000987 -0.000000197 15 6 -0.000000502 0.000000111 -0.000000046 16 6 -0.000000307 -0.000000981 0.000000134 17 6 -0.000000969 -0.000001845 0.000000248 18 6 -0.000002104 -0.000001550 0.000000110 19 6 -0.000002385 -0.000000588 -0.000000028 20 6 -0.000001768 0.000000323 -0.000000161 21 6 -0.000000141 0.000000681 -0.000000090 22 6 0.000000585 0.000000086 0.000000011 23 6 0.000001905 -0.000000812 0.000000204 24 6 0.000000951 -0.000000604 0.000000194 25 6 0.000000700 -0.000000796 0.000000136 26 6 0.000001471 -0.000001227 0.000000224 27 6 0.000001171 -0.000001472 0.000000310 28 6 0.000000130 -0.000001292 0.000000147 29 6 -0.000000640 -0.000000780 0.000000059 30 6 -0.000000388 -0.000000653 0.000000058 31 6 -0.000000189 -0.000001434 0.000000274 32 1 0.000000850 0.000001449 -0.000000194 33 1 -0.000001554 0.000002861 -0.000000512 34 1 0.000000625 -0.000001186 0.000000209 35 1 -0.000002609 -0.000002227 0.000000197 36 1 -0.000000662 0.000001207 -0.000000203 37 1 0.000002557 -0.000001352 0.000000346 38 1 0.000002265 -0.000001464 0.000000347 39 1 0.000001779 -0.000001830 0.000000382 40 1 -0.000001472 -0.000000596 0.000000017 41 1 -0.000000967 -0.000000223 -0.000000023 42 1 -0.000000740 0.000002449 -0.000000397 43 1 0.000000719 0.000002650 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002861 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000020 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 78 85 DE= 2.05D-11 DEPred=-3.01D-11 R=-6.79D-01 Trust test=-6.79D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00105 0.00251 0.00305 0.00954 0.01040 Eigenvalues --- 0.01313 0.01617 0.01658 0.01711 0.01816 Eigenvalues --- 0.01881 0.01921 0.02004 0.02062 0.02097 Eigenvalues --- 0.02136 0.02147 0.02163 0.02189 0.02204 Eigenvalues --- 0.02214 0.02256 0.02294 0.02373 0.02486 Eigenvalues --- 0.02516 0.02538 0.02622 0.02652 0.03333 Eigenvalues --- 0.03424 0.03730 0.04618 0.05270 0.05800 Eigenvalues --- 0.06000 0.06178 0.06559 0.07263 0.07532 Eigenvalues --- 0.08240 0.08675 0.09211 0.10394 0.12283 Eigenvalues --- 0.13274 0.14359 0.15279 0.15819 0.15958 Eigenvalues --- 0.15999 0.16007 0.16018 0.16034 0.16135 Eigenvalues --- 0.16160 0.17246 0.18322 0.20309 0.21481 Eigenvalues --- 0.21998 0.22252 0.22591 0.22982 0.23805 Eigenvalues --- 0.23894 0.24263 0.24500 0.24670 0.25016 Eigenvalues --- 0.25253 0.25398 0.25985 0.27241 0.28533 Eigenvalues --- 0.29218 0.29863 0.30726 0.31476 0.32976 Eigenvalues --- 0.33368 0.33504 0.34297 0.34722 0.34947 Eigenvalues --- 0.35099 0.35212 0.35282 0.35391 0.35440 Eigenvalues --- 0.35472 0.35564 0.35637 0.35911 0.35974 Eigenvalues --- 0.36161 0.37086 0.37237 0.39883 0.42232 Eigenvalues --- 0.42507 0.43370 0.45781 0.46001 0.46272 Eigenvalues --- 0.46920 0.48186 0.48588 0.49143 0.49396 Eigenvalues --- 0.50908 0.51315 0.52132 0.52991 0.53954 Eigenvalues --- 0.55173 0.56110 0.57025 0.59592 0.61349 Eigenvalues --- 0.64416 0.67735 1.29687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-7.49727869D-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: 0.70738 0.29262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 -0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 -0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 -0.00000 -0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 0.00000 2.97408 R26 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 -0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 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2.11805 A59 2.08656 0.00000 -0.00000 0.00000 0.00000 2.08656 A60 2.07858 -0.00000 0.00000 -0.00000 0.00000 2.07858 A61 2.10707 0.00000 -0.00000 0.00000 -0.00000 2.10707 A62 2.09901 0.00000 -0.00000 0.00000 -0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 0.00000 2.07706 A64 2.08838 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 0.00000 2.09722 A68 2.09173 0.00000 -0.00000 -0.00000 -0.00000 2.09173 A69 2.09423 0.00000 -0.00000 0.00000 -0.00000 2.09423 A70 2.08972 -0.00000 -0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10538 0.00000 -0.00000 0.00000 -0.00000 2.10538 A74 2.07532 -0.00000 0.00000 -0.00000 0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 0.00000 2.10248 A76 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 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0.00000 0.00000 0.00000 3.08565 D55 -2.44256 -0.00000 -0.00000 0.00000 0.00000 -2.44255 D56 0.53889 -0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 0.00000 0.00000 0.00000 0.00000 1.27786 D58 -2.02389 0.00000 0.00000 0.00000 0.00000 -2.02389 D59 -0.19088 0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 0.00000 -0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 -0.00000 0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 -0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 -0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 -0.00000 0.00000 -2.82167 D68 0.53948 0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 -0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 -0.00000 0.00000 0.00000 2.62169 D73 2.71971 0.00000 0.00000 -0.00000 -0.00000 2.71971 D74 -0.25449 -0.00000 -0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 0.00000 -0.00000 -0.00000 -0.00000 -0.14572 D76 2.98317 -0.00000 -0.00000 -0.00000 -0.00000 2.98317 D77 1.17053 0.00000 -0.00000 -0.00000 -0.00000 1.17053 D78 -1.98377 -0.00000 -0.00000 -0.00000 -0.00000 -1.98377 D79 -2.75770 0.00000 -0.00000 -0.00000 -0.00000 -2.75770 D80 0.37119 0.00000 -0.00000 -0.00000 -0.00000 0.37119 D81 0.01200 -0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 0.00000 -0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 0.00000 0.00000 -0.00000 0.00000 -3.12438 D84 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D85 -3.00622 0.00000 0.00002 0.00000 0.00002 -3.00621 D86 0.13605 0.00000 0.00002 0.00000 0.00002 0.13607 D87 0.14409 0.00000 0.00002 0.00000 0.00002 0.14410 D88 -2.99683 0.00000 0.00002 0.00000 0.00002 -2.99681 D89 -3.13339 -0.00000 0.00000 -0.00000 0.00000 -3.13339 D90 0.01860 0.00000 0.00000 -0.00000 0.00000 0.01860 D91 0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 -0.00000 0.00000 -3.12367 D93 3.13487 0.00000 -0.00000 0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00606 -0.00000 -0.00000 0.00000 -0.00000 -0.00606 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 -0.00000 -0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13941 0.00000 0.00000 -0.00000 0.00000 -3.13941 D112 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.204192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578310 5.333678 7.261295 2 9 0 -1.127512 7.968481 3.817405 3 9 0 3.875592 9.622278 3.827624 4 8 0 3.099140 5.642119 4.899175 5 1 0 3.278943 5.389134 3.971793 6 7 0 5.299217 7.394279 0.962005 7 7 0 4.424362 5.993426 2.492939 8 7 0 4.969129 7.070856 3.098483 9 7 0 2.035434 7.549765 8.474667 10 7 0 -0.329110 9.373853 15.482044 11 6 0 4.644340 6.235764 1.212877 12 6 0 5.481518 7.894417 2.169882 13 6 0 4.924531 7.192388 4.546628 14 6 0 3.516938 6.947933 5.055011 15 6 0 2.405369 8.022707 4.909236 16 6 0 1.045694 7.535084 4.562277 17 6 0 0.101552 8.395041 4.137212 18 6 0 0.338446 9.827071 4.264437 19 6 0 1.627540 10.192320 4.201388 20 6 0 2.655299 9.363443 4.345399 21 6 0 3.040040 7.600897 6.286247 22 6 0 2.257430 6.937832 7.349618 23 6 0 0.953168 5.546244 8.843933 24 6 0 1.296773 6.773814 9.340234 25 6 0 0.946968 7.315623 10.666763 26 6 0 0.339341 6.516321 11.643402 27 6 0 0.007463 7.041397 12.882033 28 6 0 0.286482 8.384015 13.162363 29 6 0 0.898612 9.190818 12.197709 30 6 0 1.225194 8.656082 10.960491 31 6 0 -0.054516 8.932871 14.447541 32 1 0 4.320329 5.552486 0.441553 33 1 0 5.958839 8.830778 2.419606 34 1 0 0.815530 6.482168 4.667147 35 1 0 -0.478126 10.462010 4.602264 36 1 0 3.661866 8.394627 6.688466 37 1 0 0.371200 4.766008 9.311840 38 1 0 0.130408 5.471065 11.442054 39 1 0 -0.461809 6.420057 13.636433 40 1 0 1.113013 10.229626 12.422653 41 1 0 1.699445 9.270419 10.204396 42 1 0 5.293352 8.179774 4.814269 43 1 0 5.569265 6.427028 4.988205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111167 0.000000 3 F 5.954804 5.269364 0.000000 4 O 2.826246 4.944367 4.194373 0.000000 5 H 3.703518 5.108200 4.277415 0.977941 0.000000 6 N 7.600808 7.055909 3.899033 4.838565 4.142577 7 N 5.592182 6.039731 3.905265 2.769405 1.965748 8 N 5.643087 6.204160 2.870056 2.963214 2.539210 9 N 2.567542 5.645319 5.410776 4.189835 5.146893 10 N 9.356388 11.776091 12.392205 11.733536 12.703618 11 C 6.840881 6.565070 4.346993 4.040897 3.192602 12 C 6.907597 6.811687 2.883159 4.265865 3.791393 13 C 4.692698 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667027 3.698146 2.426946 2.479641 2.928761 16 C 3.523431 2.337839 3.592271 2.813086 3.152962 17 C 4.616563 1.339712 3.980620 4.140616 4.377060 18 C 5.541570 2.408988 3.569895 5.053528 5.331739 19 C 5.742113 3.561350 2.349125 4.832892 5.084333 20 C 5.089338 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857858 3.290738 2.400890 3.210244 22 C 1.744223 4.999659 4.714779 2.896898 3.853785 23 C 1.714857 5.955035 7.093517 4.491715 5.401080 24 C 2.544650 6.148660 6.719592 4.924658 5.887826 25 C 3.990478 7.186333 7.789180 6.379461 7.346570 26 C 4.704950 8.093617 9.123509 7.339299 8.292490 27 C 6.080836 9.182327 10.178688 8.674241 9.634569 28 C 6.767273 9.460459 10.077319 9.149279 10.118830 29 C 6.301405 8.707972 8.894206 8.408578 9.369337 30 C 4.984687 7.551933 7.670459 7.023901 7.983278 31 C 8.201368 10.727588 11.344764 10.580448 11.550381 32 H 7.353599 6.849261 5.312859 4.622741 3.684259 33 H 7.406801 7.274185 2.636077 4.949110 4.629908 34 H 2.937765 2.589710 4.464198 2.444257 2.783279 35 H 6.131815 2.693583 4.501120 6.009686 6.344062 36 H 3.746832 5.600244 3.120452 3.330844 4.069389 37 H 2.446242 6.533818 8.120391 5.261258 6.112230 38 H 4.426516 8.121250 9.446614 7.186925 8.107082 39 H 6.781202 9.962634 11.192855 9.467059 10.414475 40 H 7.129266 9.175131 9.048494 9.032865 9.976906 41 H 4.916752 7.104954 6.747047 6.577923 7.510295 42 H 5.281073 6.501221 2.250406 3.355811 3.543343 43 H 4.721237 6.970915 3.798038 2.593362 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143229 0.000000 10 N 15.698036 14.238667 13.664835 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193371 14.600198 13 C 3.609803 2.430086 1.453920 4.889181 12.326510 14 C 4.486473 2.880749 2.439665 3.775063 11.375421 15 C 4.934563 3.746039 3.279895 3.615636 11.003965 16 C 5.574427 4.251384 4.213257 4.035665 11.158516 17 C 6.172453 5.211340 5.150313 4.823682 11.395120 18 C 6.436908 5.876201 5.513564 5.078575 11.246588 19 C 5.639490 5.326511 4.703844 5.040872 11.478309 20 C 4.723904 4.232990 3.487774 4.552419 11.529600 21 C 5.787411 4.346205 3.763531 2.408533 9.952750 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188481 7.251503 7.173742 2.306892 7.769128 24 C 9.305872 7.568108 7.248025 1.377289 6.864804 25 C 10.636287 8.980639 8.574179 2.458631 5.389956 26 C 11.809463 10.034530 9.734376 3.739735 4.831924 27 C 13.046619 11.337571 10.969815 4.878112 3.509088 28 C 13.227087 11.690748 11.177354 5.072406 2.596084 29 C 12.199751 10.809107 10.191136 4.224508 3.511077 30 C 10.870121 9.435245 8.851053 2.838969 4.834822 31 C 14.590730 13.100122 12.550108 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199893 33 H 2.150171 3.226541 2.130195 7.327883 14.507258 34 H 5.887569 4.241428 4.478798 4.138252 11.253179 35 H 7.485997 6.960738 6.590437 5.458448 10.935077 36 H 6.039368 4.893834 4.043424 2.559217 9.706380 37 H 10.045542 8.026960 8.065920 3.349602 7.732664 38 H 11.842583 9.939696 9.776897 4.093348 5.635995 39 H 13.956348 12.175144 11.872952 5.844338 3.485513 40 H 12.526371 11.292017 10.572966 4.859950 3.488831 41 H 10.094556 8.810813 8.125448 2.462824 5.655025 42 H 3.931536 3.305122 2.068512 4.940592 12.117728 43 H 4.149552 2.779418 2.084640 5.089589 12.393356 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676455 4.121069 2.677142 1.553053 0.000000 16 C 5.084974 5.052643 3.893977 2.587388 1.485555 17 C 5.818173 5.750220 4.987496 3.821170 2.458094 18 C 6.383590 5.879923 5.296542 4.360877 2.818451 19 C 5.804018 4.925497 4.470898 3.850266 2.411076 20 C 4.852974 3.857256 3.146965 2.660951 1.475788 21 C 5.493309 4.794937 2.597010 1.473003 1.573814 22 C 6.621921 6.175715 3.877497 2.617573 2.674753 23 C 8.504893 8.400168 6.078515 4.784724 4.870688 24 C 8.806226 8.377456 6.026150 4.829346 4.735235 25 C 10.208458 9.648529 7.300154 6.183179 5.981305 26 C 11.287496 10.866862 8.476156 7.327367 7.203239 27 C 12.582482 12.059979 9.678808 8.578311 8.383222 28 C 12.899462 12.168103 9.857097 8.844622 8.528442 29 C 11.976200 11.101396 8.873600 7.931224 7.533700 30 C 10.609640 9.796490 7.547524 6.560835 6.197714 31 C 14.300698 13.508033 11.218211 10.242797 9.892355 32 H 1.080182 3.133708 4.461612 4.886379 5.452455 33 H 3.149318 1.080264 2.877211 4.056273 4.413433 34 H 5.162604 5.477427 4.171669 2.768570 2.226983 35 H 7.455787 6.930105 6.315237 5.339874 3.789323 36 H 5.967245 4.896829 2.761733 2.186802 2.209698 37 H 9.274325 9.322545 7.023346 5.725125 5.841819 38 H 11.206980 10.976346 8.572833 7.378621 7.373196 39 H 13.433222 12.999179 10.594041 9.473642 9.324868 40 H 12.412908 11.386674 9.261979 8.416087 7.936757 41 H 9.936244 8.986148 6.835914 5.934087 5.485784 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891679 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726088 4.042546 3.613484 2.649809 22 C 3.097464 4.134105 4.642041 4.571631 3.881652 23 C 4.721930 5.567237 6.298821 6.602577 6.140445 24 C 4.844733 5.579280 6.000373 6.180883 5.787931 25 C 6.109227 6.671950 6.904162 7.109123 6.860875 26 C 7.188820 7.741383 8.087656 8.399761 8.168880 27 C 8.398809 8.849469 9.062698 9.375850 9.234557 28 C 8.675170 9.027053 9.014333 9.239452 9.182016 29 C 7.814276 8.138807 7.978434 8.091693 8.048262 30 C 6.498153 6.920105 6.855266 6.943153 6.804778 31 C 10.044038 10.325527 10.229839 10.459405 10.468130 32 H 5.624438 6.287773 6.981541 6.550995 5.704011 33 H 5.514423 6.119465 5.998735 4.877366 3.860802 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355793 3.681812 2.727956 37 H 5.539050 6.326087 7.147846 7.559099 7.142762 38 H 7.240804 7.868366 8.398586 8.772621 8.478690 39 H 9.265860 9.718701 10.004122 10.373785 10.232458 40 H 8.309669 8.546186 8.204785 8.237435 8.268673 41 H 5.939047 6.334846 6.119256 6.073810 5.937184 42 H 4.303687 5.240184 5.250428 4.226599 2.929204 43 H 4.676739 5.873087 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540363 1.474992 0.000000 26 C 6.096654 4.721579 3.025699 2.507501 1.400684 27 C 7.281068 5.973331 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210206 4.268736 2.793873 29 C 6.485287 5.516005 4.953151 3.763722 2.421258 30 C 5.124025 4.129926 3.771592 2.484610 1.400184 31 C 8.829334 7.726951 6.624582 5.707197 4.232345 32 H 6.324206 7.341397 9.051951 9.477344 10.910689 33 H 4.998291 6.448930 8.781623 8.594245 9.768836 34 H 2.970098 3.079343 4.282574 4.706845 6.058656 35 H 4.837278 5.239375 6.648692 6.261102 6.979168 36 H 1.085567 2.128806 4.482898 3.905454 4.935765 37 H 4.930874 3.482096 1.079996 2.211058 2.944123 38 H 6.291620 4.839799 2.726319 2.734083 2.161073 39 H 8.226941 6.869235 5.072845 4.655651 3.406704 40 H 6.948319 6.154777 5.896343 4.634406 3.406191 41 H 4.465018 3.728547 4.034509 2.672443 2.145048 42 H 2.753040 4.145750 6.481580 6.199493 7.340947 43 H 3.075689 4.099445 6.078715 6.108568 7.375721 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927224 13.250781 13.642159 12.773129 11.395623 33 H 11.045990 12.168942 12.156565 11.015754 9.766506 34 H 6.992571 8.273455 8.721560 8.003315 6.670824 35 H 8.112603 8.971675 8.841831 7.823179 6.825667 36 H 6.254486 7.317525 7.301006 6.214601 4.925031 37 H 2.915612 4.249232 5.284286 5.308987 4.310456 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599207 9.712123 9.736588 8.651655 7.385988 43 H 8.464734 9.675930 9.927460 9.023884 7.714132 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447754 4.164686 0.000000 34 H 10.120228 5.568085 6.084492 0.000000 35 H 9.972321 8.027460 6.989952 4.185319 0.000000 36 H 8.620003 6.894582 4.867184 3.980560 5.076007 37 H 6.627172 9.741466 9.759455 4.971500 7.439482 38 H 4.588164 11.771707 11.254459 6.884118 8.488967 39 H 2.671707 14.061521 13.147376 9.059997 9.897164 40 H 2.672988 13.255538 11.202668 8.618574 7.983997 41 H 4.603759 10.770569 8.884744 6.262329 6.127445 42 H 11.043857 5.193271 2.569259 4.791074 6.209952 43 H 11.286505 4.795488 3.539418 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604166 2.256745 0.000000 39 H 8.317324 4.704454 2.463048 0.000000 40 H 6.537950 6.330764 4.956913 4.297225 0.000000 41 H 4.120665 4.780231 4.292873 4.957263 2.486895 42 H 2.494097 7.490629 8.827266 10.679375 8.919901 43 H 3.224981 6.962233 8.493951 10.543517 9.465145 41 42 43 41 H 0.000000 42 H 6.569562 0.000000 43 H 7.090066 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253063 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4346242313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3429 2594. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2159 398. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001845 -0.000000492 0.000000215 2 9 -0.000000674 -0.000002782 0.000000393 3 9 -0.000001972 0.000001263 -0.000000313 4 8 0.000001333 0.000000695 -0.000000040 5 1 0.000001418 0.000000769 -0.000000047 6 7 -0.000000582 0.000002250 -0.000000425 7 7 0.000000758 0.000001651 -0.000000255 8 7 -0.000000043 0.000002074 -0.000000271 9 7 0.000000210 -0.000000027 -0.000000036 10 7 -0.000000388 -0.000001651 0.000000185 11 6 0.000000380 0.000001742 -0.000000218 12 6 -0.000000823 0.000002469 -0.000000407 13 6 0.000000023 0.000002116 -0.000000319 14 6 0.000000287 0.000000990 -0.000000140 15 6 -0.000000550 0.000000067 0.000000004 16 6 -0.000000260 -0.000001012 0.000000129 17 6 -0.000000996 -0.000001756 0.000000196 18 6 -0.000002107 -0.000001578 0.000000149 19 6 -0.000002509 -0.000000518 -0.000000051 20 6 -0.000001754 0.000000277 -0.000000150 21 6 -0.000000077 0.000000675 -0.000000133 22 6 0.000000581 0.000000150 0.000000062 23 6 0.000001887 -0.000000926 0.000000222 24 6 0.000000962 -0.000000602 0.000000116 25 6 0.000000669 -0.000000830 0.000000190 26 6 0.000001429 -0.000001270 0.000000236 27 6 0.000001127 -0.000001585 0.000000236 28 6 0.000000144 -0.000001256 0.000000121 29 6 -0.000000577 -0.000000738 0.000000035 30 6 -0.000000334 -0.000000596 0.000000056 31 6 -0.000000216 -0.000001383 0.000000422 32 1 0.000000853 0.000001467 -0.000000176 33 1 -0.000001538 0.000002892 -0.000000508 34 1 0.000000621 -0.000001188 0.000000217 35 1 -0.000002587 -0.000002245 0.000000187 36 1 -0.000000674 0.000001195 -0.000000215 37 1 0.000002576 -0.000001337 0.000000340 38 1 0.000002229 -0.000001423 0.000000337 39 1 0.000001721 -0.000001822 0.000000388 40 1 -0.000001434 -0.000000600 0.000000040 41 1 -0.000000926 -0.000000237 -0.000000005 42 1 -0.000000737 0.000002440 -0.000000406 43 1 0.000000704 0.000002668 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002892 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 0.000000193 RMS 0.000000039 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 78 86 DE= -3.55D-11 DEPred=-4.20D-12 R= 8.44D+00 Trust test= 8.44D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00232 0.00303 0.00948 0.01034 Eigenvalues --- 0.01336 0.01617 0.01657 0.01714 0.01816 Eigenvalues --- 0.01883 0.01922 0.02003 0.02063 0.02097 Eigenvalues --- 0.02137 0.02147 0.02163 0.02190 0.02204 Eigenvalues --- 0.02214 0.02255 0.02292 0.02372 0.02487 Eigenvalues --- 0.02519 0.02537 0.02621 0.02652 0.03329 Eigenvalues --- 0.03424 0.03734 0.04644 0.05266 0.05802 Eigenvalues --- 0.05972 0.06172 0.06548 0.07257 0.07493 Eigenvalues --- 0.08243 0.08706 0.09213 0.10493 0.12316 Eigenvalues --- 0.13257 0.14361 0.15281 0.15818 0.15955 Eigenvalues --- 0.15999 0.16007 0.16019 0.16033 0.16134 Eigenvalues --- 0.16167 0.17235 0.18299 0.20294 0.21468 Eigenvalues --- 0.21994 0.22233 0.22597 0.22983 0.23806 Eigenvalues --- 0.23896 0.24259 0.24499 0.24661 0.25018 Eigenvalues --- 0.25238 0.25428 0.25986 0.27154 0.28552 Eigenvalues --- 0.29218 0.29866 0.30615 0.31489 0.32931 Eigenvalues --- 0.33372 0.33491 0.34293 0.34711 0.34948 Eigenvalues --- 0.35097 0.35209 0.35280 0.35392 0.35440 Eigenvalues --- 0.35469 0.35560 0.35633 0.35912 0.35965 Eigenvalues --- 0.36157 0.37090 0.37243 0.39839 0.42213 Eigenvalues --- 0.42505 0.43430 0.45774 0.45979 0.46235 Eigenvalues --- 0.46873 0.48162 0.48552 0.49093 0.49368 Eigenvalues --- 0.50916 0.51291 0.52031 0.52951 0.53939 Eigenvalues --- 0.55163 0.56016 0.57010 0.59609 0.61259 Eigenvalues --- 0.64415 0.67636 1.29683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.90780528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66544936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27737 0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 -0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10516 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 -0.00000 -0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A49 1.99360 -0.00000 0.00000 -0.00000 -0.00000 1.99360 A50 2.19265 0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 -0.00000 0.00000 0.00000 0.00000 1.93318 A53 2.10219 0.00000 0.00000 -0.00000 -0.00000 2.10218 A54 2.24781 0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10538 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 -0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12431 -0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38610 -0.00000 0.00000 -0.00000 -0.00000 -2.38611 D46 0.20133 -0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 0.00000 0.00000 -0.00000 -0.00000 -2.89082 D48 0.26532 0.00000 0.00000 -0.00000 -0.00000 0.26531 D49 -0.30398 -0.00000 0.00000 -0.00000 -0.00000 -0.30398 D50 2.85216 -0.00000 0.00000 -0.00000 -0.00000 2.85215 D51 2.26905 -0.00000 0.00000 -0.00000 -0.00000 2.26905 D52 -0.85800 -0.00000 0.00000 -0.00000 -0.00000 -0.85800 D53 0.10421 -0.00000 0.00000 0.00000 0.00000 0.10421 D54 3.08565 -0.00000 0.00000 0.00000 0.00000 3.08565 D55 -2.44255 -0.00000 0.00000 0.00000 0.00000 -2.44255 D56 0.53889 -0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 0.00000 0.00000 0.00001 0.00001 1.27786 D58 -2.02389 0.00000 0.00000 0.00000 0.00000 -2.02388 D59 -0.19088 -0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40518 D71 -0.28359 -0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 -0.00000 0.00000 -0.00000 -0.00000 2.71970 D74 -0.25449 -0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 -0.00000 0.00000 0.00000 0.00000 -0.14571 D76 2.98317 0.00000 0.00000 0.00001 0.00001 2.98318 D77 1.17053 -0.00000 0.00000 0.00000 0.00000 1.17053 D78 -1.98377 0.00000 0.00000 0.00001 0.00001 -1.98376 D79 -2.75770 -0.00000 0.00000 0.00000 0.00000 -2.75769 D80 0.37119 -0.00000 0.00000 0.00001 0.00001 0.37119 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 -0.00000 0.00000 -0.00001 -0.00001 -3.12439 D84 0.00885 -0.00000 0.00000 -0.00001 -0.00001 0.00884 D85 -3.00621 -0.00000 0.00000 -0.00009 -0.00009 -3.00630 D86 0.13607 -0.00000 0.00000 -0.00009 -0.00009 0.13598 D87 0.14410 -0.00000 0.00000 -0.00009 -0.00009 0.14401 D88 -2.99681 -0.00000 0.00000 -0.00009 -0.00009 -2.99690 D89 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 -0.00001 -0.00001 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00001 -0.00001 -3.12368 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00001 0.00001 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00098 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 0.000053 0.000004 NO Predicted change in Energy=-3.207665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578344 5.333668 7.261305 2 9 0 -1.127522 7.968435 3.817425 3 9 0 3.875563 9.622283 3.827608 4 8 0 3.099162 5.642121 4.899180 5 1 0 3.278965 5.389135 3.971798 6 7 0 5.299209 7.394291 0.961998 7 7 0 4.424371 5.993436 2.492939 8 7 0 4.969130 7.070872 3.098479 9 7 0 2.035438 7.549766 8.474666 10 7 0 -0.329116 9.373866 15.482037 11 6 0 4.644344 6.235770 1.212876 12 6 0 5.481509 7.894435 2.169874 13 6 0 4.924534 7.192410 4.546623 14 6 0 3.516945 6.947939 5.055010 15 6 0 2.405365 8.022701 4.909237 16 6 0 1.045693 7.535062 4.562285 17 6 0 0.101539 8.395009 4.137224 18 6 0 0.338418 9.827041 4.264446 19 6 0 1.627508 10.192303 4.201388 20 6 0 2.655277 9.363438 4.345394 21 6 0 3.040044 7.600902 6.286247 22 6 0 2.257443 6.937831 7.349621 23 6 0 0.953196 5.546234 8.843941 24 6 0 1.296784 6.773812 9.340236 25 6 0 0.946972 7.315623 10.666762 26 6 0 0.339254 6.516350 11.643368 27 6 0 0.007374 7.041428 12.881997 28 6 0 0.286481 8.384022 13.162360 29 6 0 0.898699 9.190797 12.197738 30 6 0 1.225283 8.656058 10.960522 31 6 0 -0.054520 8.932881 14.447535 32 1 0 4.320337 5.552487 0.441555 33 1 0 5.958823 8.830801 2.419592 34 1 0 0.815541 6.482144 4.667158 35 1 0 -0.478158 10.461972 4.602277 36 1 0 3.661863 8.394639 6.688462 37 1 0 0.371245 4.765989 9.311852 38 1 0 0.130244 5.471115 11.441994 39 1 0 -0.461969 6.420111 13.636371 40 1 0 1.113167 10.229586 12.422707 41 1 0 1.699600 9.270374 10.204452 42 1 0 5.293342 8.179802 4.814259 43 1 0 5.569279 6.427061 4.988201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111166 0.000000 3 F 5.954806 5.269362 0.000000 4 O 2.826246 4.944369 4.194372 0.000000 5 H 3.703518 5.108204 4.277414 0.977941 0.000000 6 N 7.600807 7.055918 3.899030 4.838565 4.142576 7 N 5.592180 6.039735 3.905261 2.769403 1.965746 8 N 5.643087 6.204165 2.870055 2.963214 2.539209 9 N 2.567542 5.645307 5.410780 4.189836 5.146893 10 N 9.356391 11.776072 12.392206 11.733537 12.703619 11 C 6.840879 6.565077 4.346989 4.040896 3.192601 12 C 6.907597 6.811695 2.883159 4.265865 3.791393 13 C 4.692697 6.145025 2.742555 2.420677 2.508012 14 C 3.351385 4.913665 2.964328 1.379851 1.913075 15 C 3.667027 3.698146 2.426947 2.479641 2.928761 16 C 3.523431 2.337839 3.592271 2.813088 3.152965 17 C 4.616562 1.339712 3.980618 4.140617 4.377063 18 C 5.541569 2.408988 3.569895 5.053529 5.331742 19 C 5.742112 3.561350 2.349125 4.832892 5.084334 20 C 5.089339 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857856 3.290742 2.400890 3.210244 22 C 1.744223 4.999654 4.714783 2.896898 3.853785 23 C 1.714856 5.955024 7.093519 4.491715 5.401080 24 C 2.544650 6.148644 6.719595 4.924659 5.887826 25 C 3.990479 7.186314 7.789183 6.379462 7.346571 26 C 4.704950 8.093538 9.123509 7.339308 8.292497 27 C 6.080837 9.182255 10.178687 8.674248 9.634575 28 C 6.767276 9.460440 10.077321 9.149281 10.118831 29 C 6.301408 8.708007 8.894211 8.408573 9.369333 30 C 4.984690 7.551976 7.670465 7.023895 7.983273 31 C 8.201371 10.727569 11.344765 10.580449 11.550382 32 H 7.353597 6.849268 5.312854 4.622740 3.684257 33 H 7.406802 7.274194 2.636080 4.949111 4.629908 34 H 2.937766 2.589710 4.464197 2.444258 2.783281 35 H 6.131814 2.693584 4.501120 6.009687 6.344065 36 H 3.746831 5.600242 3.120459 3.330844 4.069389 37 H 2.446240 6.533812 8.120393 5.261256 6.112228 38 H 4.426517 8.121123 9.446613 7.186942 8.107096 39 H 6.781202 9.962528 11.192852 9.467071 10.414484 40 H 7.129269 9.175204 9.048501 9.032855 9.976899 41 H 4.916754 7.105053 6.747058 6.577910 7.510285 42 H 5.281073 6.501219 2.250406 3.355811 3.543343 43 H 4.721236 6.970918 3.798038 2.593363 2.712177 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626479 6.143230 0.000000 10 N 15.698035 14.238666 13.664835 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433467 12 C 1.319978 2.199025 1.342794 7.193373 14.600198 13 C 3.609803 2.430087 1.453920 4.889182 12.326511 14 C 4.486473 2.880747 2.439665 3.775064 11.375421 15 C 4.934565 3.746038 3.279895 3.615633 11.003960 16 C 5.574431 4.251385 4.213260 4.035658 11.158507 17 C 6.172461 5.211344 5.150317 4.823671 11.395105 18 C 6.436916 5.876204 5.513568 5.078565 11.246570 19 C 5.639496 5.326512 4.703847 5.040865 11.478295 20 C 4.723906 4.232990 3.487775 4.552417 11.529594 21 C 5.787412 4.346204 3.763531 2.408533 9.952749 22 C 7.089600 5.401372 5.044121 1.299799 8.874725 23 C 9.188480 7.251501 7.173742 2.306892 7.769132 24 C 9.305873 7.568108 7.248027 1.377289 6.864806 25 C 10.636287 8.980638 8.574181 2.458631 5.389957 26 C 11.809471 10.034538 9.734391 3.739740 4.831925 27 C 13.046625 11.337578 10.969827 4.878116 3.509088 28 C 13.227087 11.690747 11.177355 5.072406 2.596085 29 C 12.199745 10.809098 10.191124 4.224503 3.511077 30 C 10.870115 9.435235 8.851040 2.838963 4.834823 31 C 14.590730 13.100121 12.550108 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587244 16.199891 33 H 2.150171 3.226541 2.130195 7.327887 14.507259 34 H 5.887572 4.241428 4.478800 4.138247 11.253174 35 H 7.486005 6.960741 6.590441 5.458435 10.935053 36 H 6.039370 4.893833 4.043424 2.559218 9.706378 37 H 10.045540 8.026956 8.065919 3.349602 7.732672 38 H 11.842598 9.939715 9.776926 4.093359 5.635994 39 H 13.956358 12.175156 11.872973 5.844344 3.485514 40 H 12.526360 11.292003 10.572944 4.859943 3.488831 41 H 10.094544 8.810796 8.125422 2.462811 5.655025 42 H 3.931536 3.305122 2.068511 4.940594 12.117728 43 H 4.149553 2.779420 2.084640 5.089591 12.393358 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066965 3.616542 1.516420 0.000000 15 C 4.676455 4.121071 2.677141 1.553053 0.000000 16 C 5.084977 5.052647 3.893978 2.587388 1.485555 17 C 5.818178 5.750227 4.987497 3.821170 2.458094 18 C 6.383596 5.879930 5.296543 4.360877 2.818451 19 C 5.804021 4.925502 4.470898 3.850265 2.411076 20 C 4.852974 3.857259 3.146964 2.660951 1.475788 21 C 5.493309 4.794939 2.597009 1.473003 1.573813 22 C 6.621920 6.175717 3.877497 2.617573 2.674752 23 C 8.504891 8.400169 6.078516 4.784724 4.870686 24 C 8.806226 8.377459 6.026153 4.829347 4.735233 25 C 10.208457 9.648532 7.300156 6.183180 5.981302 26 C 11.287501 10.866876 8.476180 7.327377 7.203223 27 C 12.582486 12.059990 9.678828 8.578319 8.383207 28 C 12.899461 12.168104 9.857098 8.844623 8.528438 29 C 11.976194 11.101386 8.873582 7.931216 7.533707 30 C 10.609635 9.796480 7.547504 6.560827 6.197724 31 C 14.300697 13.508033 11.218212 10.242797 9.892351 32 H 1.080182 3.133708 4.461613 4.886378 5.452454 33 H 3.149318 1.080264 2.877210 4.056274 4.413436 34 H 5.162605 5.477431 4.171670 2.768570 2.226983 35 H 7.455793 6.930113 6.315237 5.339873 3.789323 36 H 5.967245 4.896831 2.761732 2.186802 2.209699 37 H 9.274322 9.322544 7.023345 5.725124 5.841818 38 H 11.206991 10.976372 8.572877 7.378640 7.373174 39 H 13.433228 12.999197 10.594072 9.473654 9.324847 40 H 12.412899 11.386656 9.261946 8.416074 7.936772 41 H 9.936235 8.986127 6.835872 5.934071 5.485808 42 H 4.143720 2.666386 1.087470 2.175094 2.893807 43 H 3.891680 3.178657 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364173 1.328180 0.000000 21 C 2.637009 3.726086 4.042544 3.613482 2.649809 22 C 3.097461 4.134100 4.642036 4.571628 3.881652 23 C 4.721925 5.567227 6.298813 6.602572 6.140444 24 C 4.844725 5.579267 6.000360 6.180875 5.787928 25 C 6.109218 6.671934 6.904145 7.109112 6.860871 26 C 7.188780 7.741322 8.087593 8.399720 8.168861 27 C 8.398773 8.849413 9.062639 9.375810 9.234539 28 C 8.675161 9.027037 9.014315 9.239439 9.182011 29 C 7.814295 8.138835 7.978462 8.091711 8.048272 30 C 6.498178 6.920140 6.855302 6.943178 6.804791 31 C 10.044030 10.325511 10.229821 10.459392 10.468125 32 H 5.624439 6.287778 6.981546 6.550998 5.704010 33 H 5.514428 6.119473 5.998744 4.877373 3.860807 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380037 4.355791 3.681811 2.727958 37 H 5.539047 6.326081 7.147842 7.559096 7.142762 38 H 7.240741 7.868268 8.398490 8.772559 8.478662 39 H 9.265808 9.718619 10.004038 10.373729 10.232431 40 H 8.309707 8.546244 8.204846 8.237476 8.268694 41 H 5.939103 6.334928 6.119344 6.073872 5.937216 42 H 4.303685 5.240182 5.250425 4.226596 2.929201 43 H 4.676741 5.873088 6.280573 5.507602 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721584 3.025697 2.507502 1.400684 27 C 7.281073 5.973334 4.408637 3.778660 2.421836 28 C 7.448243 6.305877 5.210210 4.268738 2.793874 29 C 6.485280 5.516002 4.953157 3.763723 2.421259 30 C 5.124018 4.129922 3.771597 2.484610 1.400184 31 C 8.829333 7.726952 6.624586 5.707198 4.232346 32 H 6.324205 7.341395 9.051948 9.477343 10.910688 33 H 4.998293 6.448933 8.781625 8.594249 9.768840 34 H 2.970098 3.079341 4.282569 4.706838 6.058648 35 H 4.837275 5.239369 6.648682 6.261087 6.979147 36 H 1.085567 2.128807 4.482898 3.905456 4.935766 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291634 4.839809 2.726311 2.734086 2.161074 39 H 8.226949 6.869240 5.072843 4.655652 3.406704 40 H 6.948308 6.154772 5.896350 4.634406 3.406192 41 H 4.465004 3.728539 4.034517 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199496 7.340949 43 H 3.075687 4.099445 6.078717 6.108572 7.375725 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927223 13.250781 13.642157 12.773126 11.395620 33 H 11.046007 12.168957 12.156567 11.015743 9.766494 34 H 6.992534 8.273423 8.721554 8.003334 6.670848 35 H 8.112525 8.971602 8.841808 7.823213 6.825710 36 H 6.254502 7.317537 7.301005 6.214585 4.925013 37 H 2.915605 4.249231 5.284293 5.308999 4.310467 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599232 9.712145 9.736588 8.651634 7.385965 43 H 8.464773 9.675962 9.927463 9.023856 7.714100 31 32 33 34 35 31 C 0.000000 32 H 15.057686 0.000000 33 H 13.447755 4.164686 0.000000 34 H 10.120223 5.568085 6.084495 0.000000 35 H 9.972297 8.027466 6.989961 4.185319 0.000000 36 H 8.620002 6.894582 4.867187 3.980560 5.076004 37 H 6.627179 9.741462 9.759456 4.971497 7.439477 38 H 4.588163 11.771710 11.254491 6.884056 8.488849 39 H 2.671707 14.061521 13.147399 9.059948 9.897058 40 H 2.672989 13.255534 11.202646 8.618610 7.984074 41 H 4.603759 10.770566 8.884719 6.262381 6.127553 42 H 11.043857 5.193271 2.569259 4.791073 6.209948 43 H 11.286507 4.795490 3.539416 4.764885 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604196 2.256721 0.000000 39 H 8.317343 4.704447 2.463047 0.000000 40 H 6.537924 6.330779 4.956913 4.297225 0.000000 41 H 4.120628 4.780245 4.292873 4.957262 2.486895 42 H 2.494096 7.490628 8.827313 10.679409 8.919863 43 H 3.224978 6.962232 8.494020 10.543568 9.465094 41 42 43 41 H 0.000000 42 H 6.569514 0.000000 43 H 7.090001 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253064 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4347920678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000073 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1757 1252. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3408. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1178 223. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001831 -0.000000422 0.000000122 2 9 -0.000000664 -0.000002789 0.000000400 3 9 -0.000001960 0.000001254 -0.000000320 4 8 0.000001318 0.000000640 0.000000028 5 1 0.000001404 0.000000732 -0.000000138 6 7 -0.000000523 0.000002221 -0.000000389 7 7 0.000000773 0.000001632 -0.000000135 8 7 -0.000000107 0.000002043 -0.000000308 9 7 0.000000295 -0.000000035 0.000000082 10 7 -0.000000395 -0.000001642 0.000000244 11 6 0.000000405 0.000001856 -0.000000290 12 6 -0.000000869 0.000002498 -0.000000469 13 6 0.000000049 0.000002119 -0.000000287 14 6 0.000000365 0.000001046 -0.000000053 15 6 -0.000000756 0.000000124 -0.000000064 16 6 -0.000000145 -0.000001032 0.000000138 17 6 -0.000001015 -0.000001654 0.000000169 18 6 -0.000002189 -0.000001729 0.000000140 19 6 -0.000002445 -0.000000436 -0.000000087 20 6 -0.000001751 0.000000200 -0.000000052 21 6 -0.000000011 0.000000672 -0.000000133 22 6 0.000000545 0.000000069 -0.000000009 23 6 0.000001859 -0.000000954 0.000000284 24 6 0.000000939 -0.000000555 0.000000078 25 6 0.000000658 -0.000000844 0.000000171 26 6 0.000001422 -0.000001287 0.000000345 27 6 0.000001204 -0.000001416 0.000000300 28 6 0.000000101 -0.000001211 0.000000267 29 6 -0.000000694 -0.000000842 0.000000121 30 6 -0.000000377 -0.000000482 0.000000108 31 6 -0.000000110 -0.000001529 0.000000008 32 1 0.000000871 0.000001466 -0.000000151 33 1 -0.000001553 0.000002849 -0.000000532 34 1 0.000000613 -0.000001158 0.000000220 35 1 -0.000002569 -0.000002232 0.000000204 36 1 -0.000000691 0.000001209 -0.000000234 37 1 0.000002568 -0.000001327 0.000000336 38 1 0.000002298 -0.000001447 0.000000339 39 1 0.000001792 -0.000001823 0.000000356 40 1 -0.000001474 -0.000000628 -0.000000008 41 1 -0.000000979 -0.000000233 -0.000000015 42 1 -0.000000717 0.000002403 -0.000000419 43 1 0.000000685 0.000002674 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002849 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 0.000000207 RMS 0.000000035 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 78 87 DE= 9.09D-12 DEPred=-3.21D-11 R=-2.84D-01 Trust test=-2.84D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00071 0.00201 0.00371 0.00943 0.01039 Eigenvalues --- 0.01339 0.01621 0.01658 0.01712 0.01816 Eigenvalues --- 0.01892 0.01915 0.02007 0.02064 0.02097 Eigenvalues --- 0.02137 0.02146 0.02163 0.02189 0.02203 Eigenvalues --- 0.02213 0.02255 0.02295 0.02370 0.02488 Eigenvalues --- 0.02522 0.02536 0.02625 0.02658 0.03323 Eigenvalues --- 0.03408 0.03796 0.04606 0.05306 0.05814 Eigenvalues --- 0.05998 0.06177 0.06536 0.07235 0.07520 Eigenvalues --- 0.08243 0.08844 0.09201 0.10573 0.12352 Eigenvalues --- 0.13192 0.14436 0.15300 0.15818 0.15952 Eigenvalues --- 0.16000 0.16008 0.16018 0.16033 0.16138 Eigenvalues --- 0.16188 0.17327 0.18411 0.20323 0.21492 Eigenvalues --- 0.22002 0.22253 0.22606 0.22982 0.23798 Eigenvalues --- 0.23938 0.24300 0.24501 0.24718 0.25023 Eigenvalues --- 0.25342 0.25402 0.25988 0.27358 0.28630 Eigenvalues --- 0.29264 0.29856 0.30711 0.31501 0.32965 Eigenvalues --- 0.33382 0.33507 0.34298 0.34715 0.34944 Eigenvalues --- 0.35100 0.35200 0.35283 0.35389 0.35440 Eigenvalues --- 0.35472 0.35557 0.35639 0.35911 0.35981 Eigenvalues --- 0.36152 0.36958 0.37266 0.39982 0.42267 Eigenvalues --- 0.42505 0.43449 0.45776 0.45970 0.46309 Eigenvalues --- 0.47011 0.48174 0.48642 0.49151 0.49588 Eigenvalues --- 0.50951 0.51503 0.52462 0.53157 0.53947 Eigenvalues --- 0.55146 0.56052 0.57157 0.59745 0.61078 Eigenvalues --- 0.64414 0.67631 1.29662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.29544842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56381 0.43619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 -0.00000 -0.00000 2.06702 R21 2.93484 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 -0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 -0.00000 0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 -0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 -0.00000 0.00000 0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 0.00000 2.04090 R36 2.78733 0.00000 -0.00000 0.00000 -0.00000 2.78733 R37 2.64691 0.00000 -0.00000 0.00000 -0.00000 2.64691 R38 2.64596 0.00000 -0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 0.00000 2.04994 R41 2.64498 -0.00000 -0.00000 0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 -0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 -0.00000 0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 -0.00000 -0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 -0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 -0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 0.00000 2.14166 A15 1.92721 0.00000 -0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 -0.00000 0.00000 -0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 -0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 -0.00000 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0.00000 0.00000 0.00000 0.01860 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.839615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578328 5.333672 7.261300 2 9 0 -1.127516 7.968454 3.817415 3 9 0 3.875577 9.622281 3.827618 4 8 0 3.099153 5.642120 4.899178 5 1 0 3.278956 5.389134 3.971795 6 7 0 5.299211 7.394287 0.962001 7 7 0 4.424367 5.993432 2.492939 8 7 0 4.969129 7.070866 3.098481 9 7 0 2.035437 7.549765 8.474667 10 7 0 -0.329113 9.373861 15.482040 11 6 0 4.644342 6.235769 1.212876 12 6 0 5.481511 7.894428 2.169877 13 6 0 4.924533 7.192400 4.546626 14 6 0 3.516942 6.947936 5.055011 15 6 0 2.405367 8.022703 4.909237 16 6 0 1.045694 7.535071 4.562281 17 6 0 0.101546 8.395022 4.137217 18 6 0 0.338431 9.827053 4.264440 19 6 0 1.627522 10.192311 4.201388 20 6 0 2.655286 9.363440 4.345397 21 6 0 3.040043 7.600899 6.286247 22 6 0 2.257437 6.937831 7.349620 23 6 0 0.953183 5.546239 8.843938 24 6 0 1.296779 6.773813 9.340235 25 6 0 0.946970 7.315623 10.666763 26 6 0 0.339292 6.516338 11.643383 27 6 0 0.007413 7.041415 12.882013 28 6 0 0.286482 8.384020 13.162361 29 6 0 0.898662 9.190806 12.197726 30 6 0 1.225245 8.656068 10.960508 31 6 0 -0.054518 8.932878 14.447538 32 1 0 4.320334 5.552488 0.441554 33 1 0 5.958828 8.830793 2.419599 34 1 0 0.815537 6.482154 4.667153 35 1 0 -0.478144 10.461988 4.602269 36 1 0 3.661865 8.394633 6.688464 37 1 0 0.371224 4.765998 9.311847 38 1 0 0.130315 5.471093 11.442021 39 1 0 -0.461900 6.420088 13.636398 40 1 0 1.113101 10.229604 12.422683 41 1 0 1.699533 9.270393 10.204428 42 1 0 5.293347 8.179789 4.814264 43 1 0 5.569273 6.427046 4.988202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111166 0.000000 3 F 5.954805 5.269364 0.000000 4 O 2.826247 4.944368 4.194373 0.000000 5 H 3.703519 5.108201 4.277415 0.977941 0.000000 6 N 7.600808 7.055911 3.899032 4.838565 4.142576 7 N 5.592182 6.039732 3.905264 2.769404 1.965747 8 N 5.643088 6.204161 2.870055 2.963214 2.539210 9 N 2.567542 5.645314 5.410777 4.189836 5.146894 10 N 9.356390 11.776082 12.392203 11.733537 12.703620 11 C 6.840881 6.565071 4.346992 4.040896 3.192601 12 C 6.907597 6.811688 2.883158 4.265865 3.791393 13 C 4.692698 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964327 1.379851 1.913075 15 C 3.667027 3.698146 2.426946 2.479641 2.928761 16 C 3.523430 2.337839 3.592271 2.813087 3.152963 17 C 4.616562 1.339712 3.980619 4.140616 4.377061 18 C 5.541569 2.408988 3.569895 5.053528 5.331740 19 C 5.742112 3.561350 2.349125 4.832892 5.084334 20 C 5.089338 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857857 3.290739 2.400890 3.210244 22 C 1.744223 4.999657 4.714780 2.896899 3.853786 23 C 1.714856 5.955029 7.093517 4.491716 5.401081 24 C 2.544650 6.148652 6.719592 4.924659 5.887827 25 C 3.990478 7.186324 7.789179 6.379463 7.346571 26 C 4.704950 8.093574 9.123507 7.339305 8.292495 27 C 6.080836 9.182288 10.178685 8.674246 9.634573 28 C 6.767275 9.460450 10.077318 9.149281 10.118831 29 C 6.301406 8.707994 8.894206 8.408575 9.369335 30 C 4.984689 7.551959 7.670460 7.023898 7.983276 31 C 8.201370 10.727579 11.344762 10.580449 11.550383 32 H 7.353599 6.849263 5.312858 4.622740 3.684258 33 H 7.406802 7.274187 2.636078 4.949110 4.629908 34 H 2.937765 2.589710 4.464198 2.444257 2.783280 35 H 6.131814 2.693583 4.501120 6.009687 6.344063 36 H 3.746832 5.600244 3.120454 3.330844 4.069389 37 H 2.446241 6.533815 8.120391 5.261258 6.112230 38 H 4.426516 8.121180 9.446612 7.186935 8.107091 39 H 6.781202 9.962576 11.192851 9.467067 10.414481 40 H 7.129268 9.175174 9.048495 9.032860 9.976903 41 H 4.916753 7.105012 6.747051 6.577916 7.510290 42 H 5.281073 6.501220 2.250406 3.355811 3.543343 43 H 4.721237 6.970916 3.798038 2.593363 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143230 0.000000 10 N 15.698035 14.238667 13.664835 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433467 12 C 1.319978 2.199025 1.342794 7.193371 14.600197 13 C 3.609803 2.430086 1.453920 4.889181 12.326511 14 C 4.486473 2.880748 2.439665 3.775064 11.375421 15 C 4.934563 3.746039 3.279895 3.615634 11.003962 16 C 5.574428 4.251384 4.213258 4.035662 11.158511 17 C 6.172454 5.211341 5.150314 4.823678 11.395113 18 C 6.436909 5.876202 5.513565 5.078571 11.246579 19 C 5.639491 5.326512 4.703845 5.040869 11.478301 20 C 4.723904 4.232990 3.487774 4.552417 11.529595 21 C 5.787411 4.346204 3.763531 2.408533 9.952749 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188481 7.251503 7.173743 2.306892 7.769130 24 C 9.305872 7.568109 7.248027 1.377289 6.864805 25 C 10.636287 8.980639 8.574180 2.458631 5.389956 26 C 11.809467 10.034535 9.734385 3.739738 4.831925 27 C 13.046622 11.337575 10.969822 4.878114 3.509088 28 C 13.227087 11.690748 11.177354 5.072406 2.596084 29 C 12.199747 10.809102 10.191129 4.224505 3.511077 30 C 10.870117 9.435240 8.851046 2.838966 4.834822 31 C 14.590729 13.100122 12.550108 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199892 33 H 2.150171 3.226541 2.130195 7.327884 14.507257 34 H 5.887569 4.241428 4.478799 4.138249 11.253176 35 H 7.485998 6.960739 6.590438 5.458443 10.935065 36 H 6.039369 4.893833 4.043424 2.559217 9.706378 37 H 10.045541 8.026959 8.065920 3.349602 7.732669 38 H 11.842592 9.939708 9.776914 4.093354 5.635994 39 H 13.956354 12.175152 11.872964 5.844341 3.485513 40 H 12.526364 11.292009 10.572953 4.859946 3.488831 41 H 10.094548 8.810803 8.125433 2.462816 5.655025 42 H 3.931536 3.305122 2.068511 4.940593 12.117728 43 H 4.149553 2.779419 2.084640 5.089591 12.393358 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616541 1.516420 0.000000 15 C 4.676455 4.121069 2.677142 1.553053 0.000000 16 C 5.084975 5.052643 3.893977 2.587388 1.485555 17 C 5.818173 5.750221 4.987497 3.821170 2.458094 18 C 6.383591 5.879924 5.296542 4.360878 2.818451 19 C 5.804018 4.925498 4.470898 3.850266 2.411076 20 C 4.852974 3.857256 3.146965 2.660952 1.475788 21 C 5.493309 4.794937 2.597009 1.473003 1.573814 22 C 6.621920 6.175716 3.877497 2.617573 2.674753 23 C 8.504893 8.400169 6.078517 4.784725 4.870686 24 C 8.806226 8.377457 6.026152 4.829347 4.735234 25 C 10.208458 9.648530 7.300155 6.183180 5.981303 26 C 11.287499 10.866870 8.476170 7.327373 7.203230 27 C 12.582485 12.059985 9.678820 8.578316 8.383213 28 C 12.899462 12.168103 9.857098 8.844622 8.528439 29 C 11.976196 11.101389 8.873590 7.931219 7.533704 30 C 10.609637 9.796483 7.547513 6.560830 6.197719 31 C 14.300697 13.508032 11.218211 10.242797 9.892352 32 H 1.080182 3.133707 4.461612 4.886379 5.452454 33 H 3.149318 1.080264 2.877211 4.056273 4.413433 34 H 5.162604 5.477428 4.171669 2.768569 2.226983 35 H 7.455788 6.930107 6.315237 5.339874 3.789324 36 H 5.967245 4.896829 2.761732 2.186802 2.209698 37 H 9.274324 9.322545 7.023346 5.725125 5.841818 38 H 11.206987 10.976360 8.572858 7.378632 7.373183 39 H 13.433226 12.999189 10.594059 9.473649 9.324856 40 H 12.412903 11.386662 9.261960 8.416080 7.936765 41 H 9.936238 8.986135 6.835891 5.934078 5.485797 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891680 3.178658 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042545 3.613484 2.649809 22 C 3.097463 4.134103 4.642039 4.571630 3.881652 23 C 4.721927 5.567232 6.298817 6.602574 6.140444 24 C 4.844729 5.579274 6.000367 6.180879 5.787929 25 C 6.109222 6.671942 6.904153 7.109118 6.860872 26 C 7.188798 7.741350 8.087622 8.399738 8.168869 27 C 8.398789 8.849439 9.062666 9.375828 9.234546 28 C 8.675165 9.027045 9.014324 9.239445 9.182012 29 C 7.814287 8.138824 7.978451 8.091703 8.048267 30 C 6.498167 6.920126 6.855288 6.943167 6.804784 31 C 10.044034 10.325519 10.229830 10.459398 10.468126 32 H 5.624438 6.287774 6.981542 6.550996 5.704011 33 H 5.514423 6.119466 5.998736 4.877367 3.860803 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380038 4.355793 3.681812 2.727957 37 H 5.539048 6.326084 7.147844 7.559097 7.142762 38 H 7.240769 7.868312 8.398533 8.772587 8.478674 39 H 9.265831 9.718656 10.004076 10.373753 10.232442 40 H 8.309691 8.546220 8.204821 8.237458 8.268683 41 H 5.939079 6.334894 6.119307 6.073846 5.937201 42 H 4.303686 5.240183 5.250427 4.226598 2.929203 43 H 4.676740 5.873087 6.280573 5.507603 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096657 4.721582 3.025698 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210208 4.268737 2.793873 29 C 6.485283 5.516003 4.953154 3.763722 2.421258 30 C 5.124021 4.129924 3.771595 2.484610 1.400184 31 C 8.829334 7.726951 6.624584 5.707197 4.232345 32 H 6.324205 7.341396 9.051950 9.477344 10.910689 33 H 4.998291 6.448931 8.781624 8.594247 9.768837 34 H 2.970098 3.079342 4.282571 4.706841 6.058652 35 H 4.837277 5.239373 6.648687 6.261095 6.979158 36 H 1.085567 2.128806 4.482898 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291628 4.839805 2.726315 2.734085 2.161074 39 H 8.226946 6.869238 5.072844 4.655651 3.406704 40 H 6.948312 6.154774 5.896347 4.634406 3.406192 41 H 4.465010 3.728542 4.034513 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199495 7.340948 43 H 3.075688 4.099445 6.078718 6.108571 7.375724 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927224 13.250782 13.642158 12.773127 11.395622 33 H 11.045999 12.168949 12.156565 11.015746 9.766498 34 H 6.992550 8.273437 8.721557 8.003326 6.670838 35 H 8.112561 8.971636 8.841820 7.823201 6.825694 36 H 6.254495 7.317532 7.301005 6.214592 4.925021 37 H 2.915608 4.249231 5.284290 5.308994 4.310462 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599221 9.712135 9.736588 8.651643 7.385974 43 H 8.464757 9.675949 9.927462 9.023869 7.714114 31 32 33 34 35 31 C 0.000000 32 H 15.057687 0.000000 33 H 13.447753 4.164686 0.000000 34 H 10.120225 5.568085 6.084492 0.000000 35 H 9.972309 8.027461 6.989954 4.185319 0.000000 36 H 8.620002 6.894582 4.867184 3.980559 5.076007 37 H 6.627176 9.741465 9.759455 4.971498 7.439480 38 H 4.588164 11.771710 11.254476 6.884083 8.488902 39 H 2.671707 14.061522 13.147389 9.059970 9.897106 40 H 2.672988 13.255536 11.202654 8.618594 7.984043 41 H 4.603759 10.770567 8.884728 6.262358 6.127509 42 H 11.043856 5.193271 2.569259 4.791074 6.209950 43 H 11.286507 4.795489 3.539418 4.764884 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604183 2.256731 0.000000 39 H 8.317334 4.704450 2.463047 0.000000 40 H 6.537935 6.330772 4.956913 4.297225 0.000000 41 H 4.120643 4.780239 4.292873 4.957262 2.486895 42 H 2.494096 7.490629 8.827292 10.679394 8.919879 43 H 3.224980 6.962234 8.493991 10.543547 9.465117 41 42 43 41 H 0.000000 42 H 6.569534 0.000000 43 H 7.090029 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253063 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4347135140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000032 0.000024 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1046 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3279 3185. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001859 -0.000000492 0.000000124 2 9 -0.000000728 -0.000002805 0.000000371 3 9 -0.000002067 0.000001231 -0.000000276 4 8 0.000001325 0.000000658 -0.000000014 5 1 0.000001405 0.000000770 -0.000000051 6 7 -0.000000566 0.000002279 -0.000000350 7 7 0.000000746 0.000001626 -0.000000174 8 7 -0.000000060 0.000002127 -0.000000356 9 7 0.000000174 -0.000000082 0.000000090 10 7 -0.000000396 -0.000001628 0.000000256 11 6 0.000000410 0.000001749 -0.000000279 12 6 -0.000000816 0.000002464 -0.000000388 13 6 0.000000023 0.000002138 -0.000000293 14 6 0.000000300 0.000001047 -0.000000127 15 6 -0.000000608 0.000000145 -0.000000073 16 6 -0.000000197 -0.000001003 0.000000150 17 6 -0.000000978 -0.000001778 0.000000227 18 6 -0.000002095 -0.000001570 0.000000109 19 6 -0.000002371 -0.000000591 -0.000000052 20 6 -0.000001743 0.000000297 -0.000000147 21 6 -0.000000060 0.000000686 -0.000000133 22 6 0.000000600 0.000000118 0.000000016 23 6 0.000001891 -0.000000829 0.000000300 24 6 0.000000947 -0.000000551 0.000000167 25 6 0.000000669 -0.000000828 0.000000161 26 6 0.000001507 -0.000001227 0.000000137 27 6 0.000001132 -0.000001650 0.000000235 28 6 0.000000130 -0.000001246 0.000000174 29 6 -0.000000562 -0.000000703 -0.000000038 30 6 -0.000000376 -0.000000710 -0.000000008 31 6 -0.000000210 -0.000001394 0.000000370 32 1 0.000000851 0.000001454 -0.000000180 33 1 -0.000001561 0.000002850 -0.000000525 34 1 0.000000609 -0.000001202 0.000000208 35 1 -0.000002618 -0.000002210 0.000000216 36 1 -0.000000691 0.000001190 -0.000000220 37 1 0.000002575 -0.000001336 0.000000329 38 1 0.000002245 -0.000001422 0.000000354 39 1 0.000001728 -0.000001828 0.000000410 40 1 -0.000001443 -0.000000576 0.000000050 41 1 -0.000000950 -0.000000235 0.000000019 42 1 -0.000000734 0.000002409 -0.000000416 43 1 0.000000706 0.000002659 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002850 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000030 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 78 88 DE= -4.55D-12 DEPred=-1.84D-11 R= 2.47D-01 Trust test= 2.47D-01 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00162 0.00227 0.00275 0.00938 0.01032 Eigenvalues --- 0.01304 0.01618 0.01658 0.01709 0.01816 Eigenvalues --- 0.01882 0.01916 0.02003 0.02065 0.02097 Eigenvalues --- 0.02137 0.02147 0.02164 0.02190 0.02204 Eigenvalues --- 0.02214 0.02253 0.02288 0.02378 0.02484 Eigenvalues --- 0.02514 0.02536 0.02623 0.02652 0.03317 Eigenvalues --- 0.03425 0.03763 0.04628 0.05315 0.05807 Eigenvalues --- 0.05968 0.06167 0.06541 0.07257 0.07491 Eigenvalues --- 0.08246 0.08676 0.09210 0.10359 0.12264 Eigenvalues --- 0.13252 0.14393 0.15274 0.15819 0.15952 Eigenvalues --- 0.15999 0.16008 0.16022 0.16034 0.16142 Eigenvalues --- 0.16160 0.17256 0.18313 0.20297 0.21475 Eigenvalues --- 0.21995 0.22240 0.22602 0.22988 0.23804 Eigenvalues --- 0.23898 0.24268 0.24499 0.24681 0.25026 Eigenvalues --- 0.25234 0.25415 0.25990 0.27110 0.28591 Eigenvalues --- 0.29232 0.29888 0.30635 0.31478 0.32953 Eigenvalues --- 0.33379 0.33531 0.34299 0.34714 0.34946 Eigenvalues --- 0.35101 0.35219 0.35283 0.35394 0.35440 Eigenvalues --- 0.35472 0.35555 0.35649 0.35914 0.35964 Eigenvalues --- 0.36161 0.37024 0.37409 0.39936 0.42230 Eigenvalues --- 0.42506 0.43535 0.45776 0.46033 0.46243 Eigenvalues --- 0.46875 0.48144 0.48557 0.49125 0.49418 Eigenvalues --- 0.50895 0.51376 0.52103 0.52925 0.53952 Eigenvalues --- 0.55160 0.56087 0.57021 0.59632 0.61367 Eigenvalues --- 0.64415 0.67558 1.29706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-9.06225497D-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= 1.61677477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 -0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 -0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 0.00000 0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 -0.00000 0.00000 -0.00000 -0.00000 1.99360 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93317 A53 2.10219 -0.00000 0.00000 -0.00000 -0.00000 2.10219 A54 2.24781 -0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 -0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 -0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 -0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D4 3.12432 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38611 -0.00000 0.00000 0.00000 0.00000 -2.38610 D46 0.20133 -0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 -0.00000 0.00000 -0.00000 -0.00000 -2.89082 D48 0.26532 -0.00000 0.00000 -0.00000 -0.00000 0.26531 D49 -0.30398 -0.00000 0.00000 -0.00000 -0.00000 -0.30398 D50 2.85216 -0.00000 0.00000 -0.00000 -0.00000 2.85215 D51 2.26905 0.00000 0.00000 -0.00000 -0.00000 2.26905 D52 -0.85800 0.00000 0.00000 -0.00000 -0.00000 -0.85800 D53 0.10421 0.00000 0.00000 0.00000 0.00000 0.10421 D54 3.08565 0.00000 0.00000 0.00000 0.00000 3.08565 D55 -2.44255 0.00000 0.00000 0.00000 0.00000 -2.44255 D56 0.53889 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 -0.00000 0.00000 0.00000 0.00000 1.27786 D58 -2.02389 -0.00000 0.00000 0.00000 0.00000 -2.02388 D59 -0.19088 -0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 -0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71971 -0.00000 0.00000 -0.00000 -0.00000 2.71970 D74 -0.25449 0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 -0.00000 0.00000 -0.00000 -0.00000 -0.14572 D76 2.98317 -0.00000 0.00000 -0.00000 -0.00000 2.98317 D77 1.17053 -0.00000 0.00000 -0.00000 -0.00000 1.17053 D78 -1.98377 -0.00000 0.00000 -0.00000 -0.00000 -1.98377 D79 -2.75770 -0.00000 0.00000 -0.00000 -0.00000 -2.75770 D80 0.37119 -0.00000 0.00000 -0.00000 -0.00000 0.37119 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D84 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D85 -3.00626 -0.00000 0.00000 -0.00003 -0.00003 -3.00629 D86 0.13602 -0.00000 0.00000 -0.00003 -0.00003 0.13598 D87 0.14405 -0.00000 0.00000 -0.00003 -0.00003 0.14402 D88 -2.99686 -0.00000 0.00000 -0.00003 -0.00003 -2.99690 D89 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00000 -0.00000 -3.12368 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.598453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578333 5.333674 7.261301 2 9 0 -1.127522 7.968437 3.817415 3 9 0 3.875563 9.622284 3.827606 4 8 0 3.099159 5.642123 4.899181 5 1 0 3.278966 5.389134 3.971800 6 7 0 5.299214 7.394286 0.962001 7 7 0 4.424378 5.993431 2.492944 8 7 0 4.969131 7.070871 3.098482 9 7 0 2.035435 7.549768 8.474666 10 7 0 -0.329105 9.373859 15.482045 11 6 0 4.644352 6.235764 1.212881 12 6 0 5.481509 7.894433 2.169876 13 6 0 4.924532 7.192411 4.546626 14 6 0 3.516942 6.947941 5.055010 15 6 0 2.405362 8.022703 4.909234 16 6 0 1.045691 7.535064 4.562280 17 6 0 0.101538 8.395011 4.137216 18 6 0 0.338417 9.827043 4.264437 19 6 0 1.627508 10.192305 4.201382 20 6 0 2.655276 9.363440 4.345391 21 6 0 3.040039 7.600905 6.286245 22 6 0 2.257437 6.937835 7.349620 23 6 0 0.953187 5.546239 8.843938 24 6 0 1.296780 6.773814 9.340235 25 6 0 0.946971 7.315624 10.666763 26 6 0 0.339260 6.516348 11.643370 27 6 0 0.007383 7.041424 12.882001 28 6 0 0.286486 8.384019 13.162363 29 6 0 0.898698 9.190796 12.197740 30 6 0 1.225279 8.656059 10.960522 31 6 0 -0.054511 8.932876 14.447541 32 1 0 4.320349 5.552478 0.441561 33 1 0 5.958820 8.830802 2.419594 34 1 0 0.815539 6.482146 4.667153 35 1 0 -0.478159 10.461975 4.602266 36 1 0 3.661858 8.394642 6.688461 37 1 0 0.371234 4.765995 9.311848 38 1 0 0.130254 5.471111 11.441997 39 1 0 -0.461955 6.420104 13.636376 40 1 0 1.113163 10.229586 12.422708 41 1 0 1.699591 9.270377 10.204451 42 1 0 5.293340 8.179803 4.814261 43 1 0 5.569276 6.427062 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954805 5.269362 0.000000 4 O 2.826246 4.944369 4.194372 0.000000 5 H 3.703518 5.108206 4.277414 0.977941 0.000000 6 N 7.600806 7.055917 3.899032 4.838564 4.142574 7 N 5.592180 6.039740 3.905265 2.769404 1.965746 8 N 5.643087 6.204166 2.870056 2.963213 2.539209 9 N 2.567542 5.645314 5.410782 4.189835 5.146893 10 N 9.356391 11.776089 12.392210 11.733536 12.703619 11 C 6.840879 6.565080 4.346992 4.040896 3.192600 12 C 6.907596 6.811693 2.883158 4.265864 3.791391 13 C 4.692698 6.145025 2.742554 2.420677 2.508011 14 C 3.351385 4.913665 2.964327 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928762 16 C 3.523428 2.337839 3.592270 2.813087 3.152967 17 C 4.616558 1.339712 3.980618 4.140617 4.377065 18 C 5.541566 2.408988 3.569895 5.053529 5.331744 19 C 5.742109 3.561350 2.349125 4.832891 5.084336 20 C 5.089337 4.066245 1.350631 3.788392 4.040255 21 C 2.868389 4.857857 3.290741 2.400890 3.210245 22 C 1.744223 4.999656 4.714783 2.896898 3.853785 23 C 1.714856 5.955026 7.093519 4.491715 5.401079 24 C 2.544650 6.148651 6.719596 4.924658 5.887826 25 C 3.990478 7.186324 7.789185 6.379461 7.346570 26 C 4.704950 8.093552 9.123511 7.339306 8.292495 27 C 6.080836 9.182270 10.178690 8.674246 9.634573 28 C 6.767275 9.460454 10.077324 9.149279 10.118830 29 C 6.301407 8.708018 8.894215 8.408572 9.369333 30 C 4.984689 7.551985 7.670468 7.023895 7.983274 31 C 8.201371 10.727585 11.344769 10.580448 11.550382 32 H 7.353597 6.849274 5.312858 4.622739 3.684257 33 H 7.406801 7.274188 2.636076 4.949110 4.629907 34 H 2.937763 2.589710 4.464196 2.444258 2.783283 35 H 6.131810 2.693584 4.501120 6.009687 6.344067 36 H 3.746832 5.600243 3.120459 3.330843 4.069389 37 H 2.446241 6.533812 8.120393 5.261256 6.112228 38 H 4.426516 8.121138 9.446614 7.186939 8.107093 39 H 6.781202 9.962546 11.192854 9.467068 10.414482 40 H 7.129269 9.175214 9.048505 9.032855 9.976900 41 H 4.916754 7.105058 6.747061 6.577911 7.510287 42 H 5.281073 6.501219 2.250406 3.355811 3.543343 43 H 4.721237 6.970918 3.798038 2.593364 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143230 0.000000 10 N 15.698036 14.238667 13.664834 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193372 14.600198 13 C 3.609803 2.430086 1.453920 4.889180 12.326508 14 C 4.486473 2.880749 2.439665 3.775064 11.375421 15 C 4.934565 3.746041 3.279896 3.615636 11.003965 16 C 5.574431 4.251389 4.213261 4.035663 11.158516 17 C 6.172461 5.211349 5.150318 4.823678 11.395118 18 C 6.436916 5.876210 5.513569 5.078571 11.246585 19 C 5.639497 5.326517 4.703848 5.040870 11.478307 20 C 4.723907 4.232994 3.487776 4.552420 11.529601 21 C 5.787412 4.346205 3.763531 2.408533 9.952749 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188479 7.251501 7.173742 2.306892 7.769131 24 C 9.305872 7.568108 7.248026 1.377289 6.864806 25 C 10.636287 8.980639 8.574179 2.458631 5.389957 26 C 11.809469 10.034537 9.734389 3.739740 4.831925 27 C 13.046624 11.337577 10.969825 4.878115 3.509089 28 C 13.227088 11.690747 11.177354 5.072406 2.596085 29 C 12.199747 10.809100 10.191124 4.224503 3.511078 30 C 10.870117 9.435237 8.851041 2.838963 4.834823 31 C 14.590731 13.100121 12.550107 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199893 33 H 2.150171 3.226541 2.130195 7.327885 14.507258 34 H 5.887570 4.241432 4.478800 4.138251 11.253182 35 H 7.486006 6.960746 6.590442 5.458442 10.935072 36 H 6.039370 4.893834 4.043425 2.559217 9.706377 37 H 10.045539 8.026957 8.065918 3.349602 7.732671 38 H 11.842595 9.939712 9.776922 4.093358 5.635994 39 H 13.956356 12.175154 11.872970 5.844343 3.485514 40 H 12.526363 11.292005 10.572945 4.859943 3.488831 41 H 10.094547 8.810799 8.125424 2.462812 5.655025 42 H 3.931536 3.305122 2.068511 4.940593 12.117725 43 H 4.149553 2.779418 2.084640 5.089587 12.393351 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616541 1.516420 0.000000 15 C 4.676457 4.121070 2.677142 1.553053 0.000000 16 C 5.084979 5.052645 3.893978 2.587389 1.485555 17 C 5.818182 5.750225 4.987498 3.821170 2.458095 18 C 6.383600 5.879928 5.296543 4.360878 2.818451 19 C 5.804025 4.925501 4.470898 3.850265 2.411075 20 C 4.852978 3.857258 3.146965 2.660951 1.475788 21 C 5.493310 4.794938 2.597009 1.473003 1.573813 22 C 6.621920 6.175716 3.877496 2.617573 2.674753 23 C 8.504891 8.400168 6.078516 4.784724 4.870686 24 C 8.806226 8.377457 6.026151 4.829347 4.735234 25 C 10.208458 9.648531 7.300154 6.183180 5.981305 26 C 11.287500 10.866873 8.476176 7.327375 7.203227 27 C 12.582485 12.059988 9.678824 8.578318 8.383211 28 C 12.899462 12.168103 9.857095 8.844622 8.528442 29 C 11.976196 11.101386 8.873581 7.931216 7.533711 30 C 10.609637 9.796480 7.547503 6.560827 6.197727 31 C 14.300698 13.508033 11.218209 10.242796 9.892355 32 H 1.080182 3.133708 4.461612 4.886379 5.452458 33 H 3.149318 1.080264 2.877211 4.056273 4.413433 34 H 5.162606 5.477428 4.171670 2.768570 2.226983 35 H 7.455797 6.930111 6.315237 5.339873 3.789323 36 H 5.967246 4.896831 2.761732 2.186802 2.209699 37 H 9.274321 9.322543 7.023344 5.725124 5.841818 38 H 11.206989 10.976368 8.572871 7.378637 7.373176 39 H 13.433227 12.999194 10.594067 9.473652 9.324851 40 H 12.412903 11.386657 9.261946 8.416075 7.936776 41 H 9.936238 8.986129 6.835874 5.934072 5.485811 42 H 4.143720 2.666386 1.087470 2.175094 2.893807 43 H 3.891679 3.178658 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364173 1.328180 0.000000 21 C 2.637009 3.726086 4.042544 3.613482 2.649809 22 C 3.097463 4.134102 4.642038 4.571629 3.881653 23 C 4.721925 5.567229 6.298814 6.602572 6.140444 24 C 4.844729 5.579273 6.000366 6.180879 5.787930 25 C 6.109224 6.671942 6.904154 7.109119 6.860875 26 C 7.188788 7.741333 8.087605 8.399728 8.168866 27 C 8.398781 8.849425 9.062653 9.375820 9.234545 28 C 8.675169 9.027049 9.014328 9.239449 9.182017 29 C 7.814302 8.138844 7.978473 8.091720 8.048277 30 C 6.498183 6.920147 6.855310 6.943184 6.804795 31 C 10.044038 10.325524 10.229836 10.459403 10.468131 32 H 5.624444 6.287784 6.981552 6.551004 5.704015 33 H 5.514424 6.119468 5.998738 4.877368 3.860803 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380037 4.355792 3.681811 2.727958 37 H 5.539047 6.326081 7.147842 7.559096 7.142762 38 H 7.240748 7.868280 8.398502 8.772568 8.478666 39 H 9.265817 9.718633 10.004053 10.373739 10.232437 40 H 8.309713 8.546253 8.204856 8.237484 8.268699 41 H 5.939107 6.334933 6.119349 6.073877 5.937220 42 H 4.303685 5.240182 5.250425 4.226596 2.929201 43 H 4.676741 5.873088 6.280573 5.507602 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096660 4.721583 3.025696 2.507502 1.400684 27 C 7.281073 5.973334 4.408637 3.778660 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793874 29 C 6.485281 5.516002 4.953156 3.763722 2.421259 30 C 5.124019 4.129923 3.771597 2.484610 1.400184 31 C 8.829334 7.726952 6.624585 5.707198 4.232346 32 H 6.324207 7.341396 9.051948 9.477344 10.910689 33 H 4.998292 6.448931 8.781623 8.594247 9.768838 34 H 2.970098 3.079343 4.282570 4.706842 6.058654 35 H 4.837275 5.239371 6.648684 6.261093 6.979158 36 H 1.085567 2.128806 4.482898 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291633 4.839808 2.726311 2.734085 2.161074 39 H 8.226948 6.869239 5.072843 4.655651 3.406704 40 H 6.948309 6.154772 5.896349 4.634406 3.406192 41 H 4.465005 3.728540 4.034516 2.672443 2.145048 42 H 2.753040 4.145749 6.481581 6.199495 7.340948 43 H 3.075687 4.099443 6.078716 6.108568 7.375720 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456977 3.724754 32 H 11.927223 13.250781 13.642159 12.773129 11.395623 33 H 11.046004 12.168954 12.156565 11.015742 9.766494 34 H 6.992541 8.273430 8.721561 8.003340 6.670853 35 H 8.112539 8.971618 8.841824 7.823226 6.825720 36 H 6.254500 7.317536 7.301004 6.214585 4.925014 37 H 2.915605 4.249230 5.284292 5.308998 4.310466 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599228 9.712141 9.736586 8.651633 7.385964 43 H 8.464765 9.675954 9.927456 9.023852 7.714097 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447754 4.164686 0.000000 34 H 10.120230 5.568088 6.084492 0.000000 35 H 9.972315 8.027472 6.989956 4.185319 0.000000 36 H 8.620001 6.894583 4.867186 3.980560 5.076004 37 H 6.627179 9.741462 9.759454 4.971497 7.439477 38 H 4.588164 11.771709 11.254486 6.884063 8.488864 39 H 2.671707 14.061521 13.147396 9.059957 9.897077 40 H 2.672989 13.255538 11.202646 8.618615 7.984086 41 H 4.603759 10.770570 8.884720 6.262384 6.127559 42 H 11.043854 5.193271 2.569259 4.791073 6.209948 43 H 11.286500 4.795489 3.539418 4.764885 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604193 2.256722 0.000000 39 H 8.317341 4.704447 2.463047 0.000000 40 H 6.537925 6.330777 4.956913 4.297225 0.000000 41 H 4.120629 4.780244 4.292873 4.957262 2.486895 42 H 2.494096 7.490628 8.827308 10.679405 8.919864 43 H 3.224977 6.962231 8.494010 10.543559 9.465091 41 42 43 41 H 0.000000 42 H 6.569515 0.000000 43 H 7.090000 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345674263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000020 -0.000016 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3310 2656. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2154. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2240 2149. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001852 -0.000000393 0.000000174 2 9 -0.000000625 -0.000002773 0.000000409 3 9 -0.000001946 0.000001267 -0.000000317 4 8 0.000001338 0.000000619 0.000000034 5 1 0.000001402 0.000000769 -0.000000128 6 7 -0.000000564 0.000002202 -0.000000358 7 7 0.000000769 0.000001654 -0.000000201 8 7 -0.000000142 0.000002040 -0.000000297 9 7 0.000000284 -0.000000013 0.000000004 10 7 -0.000000390 -0.000001651 0.000000204 11 6 0.000000407 0.000001816 -0.000000286 12 6 -0.000000814 0.000002486 -0.000000465 13 6 0.000000097 0.000002095 -0.000000325 14 6 0.000000341 0.000000998 -0.000000114 15 6 -0.000000744 0.000000118 -0.000000071 16 6 -0.000000223 -0.000001014 0.000000121 17 6 -0.000000991 -0.000001696 0.000000179 18 6 -0.000002198 -0.000001753 0.000000162 19 6 -0.000002455 -0.000000416 -0.000000082 20 6 -0.000001737 0.000000221 -0.000000082 21 6 -0.000000083 0.000000670 -0.000000064 22 6 0.000000540 0.000000033 -0.000000015 23 6 0.000001869 -0.000000948 0.000000229 24 6 0.000000950 -0.000000610 0.000000079 25 6 0.000000689 -0.000000808 0.000000142 26 6 0.000001375 -0.000001287 0.000000449 27 6 0.000001230 -0.000001281 0.000000346 28 6 0.000000114 -0.000001248 0.000000209 29 6 -0.000000756 -0.000000914 0.000000212 30 6 -0.000000379 -0.000000428 0.000000174 31 6 -0.000000099 -0.000001552 -0.000000020 32 1 0.000000861 0.000001467 -0.000000159 33 1 -0.000001548 0.000002881 -0.000000517 34 1 0.000000616 -0.000001156 0.000000222 35 1 -0.000002566 -0.000002229 0.000000192 36 1 -0.000000654 0.000001235 -0.000000221 37 1 0.000002554 -0.000001353 0.000000347 38 1 0.000002288 -0.000001482 0.000000326 39 1 0.000001811 -0.000001815 0.000000326 40 1 -0.000001481 -0.000000649 -0.000000024 41 1 -0.000000971 -0.000000223 -0.000000046 42 1 -0.000000720 0.000002455 -0.000000400 43 1 0.000000696 0.000002665 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002881 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 0.000000283 RMS 0.000000045 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 78 89 DE= -1.50D-11 DEPred=-4.60D-12 R= 3.26D+00 Trust test= 3.26D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00111 0.00251 0.00326 0.00918 0.01039 Eigenvalues --- 0.01322 0.01620 0.01658 0.01712 0.01817 Eigenvalues --- 0.01886 0.01921 0.02004 0.02065 0.02097 Eigenvalues --- 0.02137 0.02147 0.02164 0.02189 0.02204 Eigenvalues --- 0.02214 0.02255 0.02294 0.02374 0.02488 Eigenvalues --- 0.02518 0.02538 0.02620 0.02650 0.03322 Eigenvalues --- 0.03422 0.03750 0.04595 0.05352 0.05801 Eigenvalues --- 0.05982 0.06168 0.06546 0.07256 0.07523 Eigenvalues --- 0.08246 0.08680 0.09214 0.10421 0.12289 Eigenvalues --- 0.13265 0.14437 0.15254 0.15819 0.15952 Eigenvalues --- 0.15999 0.16007 0.16019 0.16034 0.16141 Eigenvalues --- 0.16168 0.17256 0.18355 0.20321 0.21482 Eigenvalues --- 0.21998 0.22236 0.22584 0.22980 0.23807 Eigenvalues --- 0.23888 0.24278 0.24497 0.24685 0.25027 Eigenvalues --- 0.25198 0.25465 0.25991 0.27198 0.28607 Eigenvalues --- 0.29236 0.29868 0.30688 0.31463 0.32903 Eigenvalues --- 0.33375 0.33509 0.34292 0.34711 0.34941 Eigenvalues --- 0.35107 0.35207 0.35283 0.35391 0.35440 Eigenvalues --- 0.35474 0.35558 0.35642 0.35912 0.35961 Eigenvalues --- 0.36149 0.36965 0.37440 0.40039 0.42342 Eigenvalues --- 0.42504 0.43528 0.45782 0.45972 0.46284 Eigenvalues --- 0.46929 0.48147 0.48620 0.49167 0.49392 Eigenvalues --- 0.50960 0.51352 0.52076 0.52899 0.53953 Eigenvalues --- 0.55154 0.56040 0.57035 0.59622 0.61318 Eigenvalues --- 0.64411 0.67485 1.29684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.10171485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29208 0.70792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 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0.00000 2.62169 D73 2.71970 0.00000 0.00000 -0.00000 0.00000 2.71970 D74 -0.25449 0.00000 0.00000 -0.00000 0.00000 -0.25449 D75 -0.14572 0.00000 0.00000 -0.00000 0.00000 -0.14572 D76 2.98317 -0.00000 0.00000 -0.00000 0.00000 2.98317 D77 1.17053 0.00000 0.00000 -0.00000 0.00000 1.17053 D78 -1.98377 0.00000 0.00000 -0.00000 0.00000 -1.98377 D79 -2.75770 0.00000 0.00000 -0.00000 0.00000 -2.75770 D80 0.37119 0.00000 0.00000 -0.00000 0.00000 0.37119 D81 0.01200 -0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 -0.00000 -0.00000 0.00000 -0.00000 -3.13796 D83 -3.12439 0.00000 0.00000 -0.00000 0.00000 -3.12438 D84 0.00884 0.00000 0.00000 0.00000 0.00000 0.00885 D85 -3.00629 0.00000 0.00002 0.00000 0.00002 -3.00627 D86 0.13598 0.00000 0.00002 -0.00000 0.00002 0.13601 D87 0.14402 0.00000 0.00002 -0.00000 0.00002 0.14404 D88 -2.99690 0.00000 0.00002 -0.00000 0.00002 -2.99687 D89 -3.13339 -0.00000 0.00000 -0.00000 0.00000 -3.13339 D90 0.01859 0.00000 0.00000 -0.00000 0.00000 0.01860 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13488 -0.00000 -0.00000 0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 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 0.000014 0.000004 NO Predicted change in Energy=-1.258958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578327 5.333674 7.261300 2 9 0 -1.127519 7.968448 3.817413 3 9 0 3.875572 9.622282 3.827613 4 8 0 3.099154 5.642121 4.899179 5 1 0 3.278959 5.389134 3.971797 6 7 0 5.299213 7.394286 0.962002 7 7 0 4.424372 5.993431 2.492941 8 7 0 4.969130 7.070867 3.098482 9 7 0 2.035436 7.549766 8.474667 10 7 0 -0.329108 9.373859 15.482043 11 6 0 4.644347 6.235766 1.212879 12 6 0 5.481511 7.894430 2.169878 13 6 0 4.924532 7.192404 4.546626 14 6 0 3.516942 6.947938 5.055011 15 6 0 2.405365 8.022704 4.909235 16 6 0 1.045693 7.535069 4.562280 17 6 0 0.101543 8.395019 4.137216 18 6 0 0.338426 9.827050 4.264438 19 6 0 1.627517 10.192309 4.201385 20 6 0 2.655282 9.363440 4.345394 21 6 0 3.040040 7.600901 6.286246 22 6 0 2.257436 6.937833 7.349620 23 6 0 0.953183 5.546240 8.843937 24 6 0 1.296779 6.773814 9.340235 25 6 0 0.946970 7.315623 10.666763 26 6 0 0.339282 6.516341 11.643379 27 6 0 0.007405 7.041417 12.882010 28 6 0 0.286484 8.384019 13.162363 29 6 0 0.898674 9.190802 12.197731 30 6 0 1.225255 8.656065 10.960513 31 6 0 -0.054514 8.932876 14.447540 32 1 0 4.320341 5.552483 0.441557 33 1 0 5.958825 8.830796 2.419598 34 1 0 0.815537 6.482152 4.667152 35 1 0 -0.478150 10.461984 4.602266 36 1 0 3.661861 8.394637 6.688463 37 1 0 0.371225 4.765998 9.311847 38 1 0 0.130297 5.471099 11.442013 39 1 0 -0.461915 6.420092 13.636392 40 1 0 1.113121 10.229598 12.422692 41 1 0 1.699551 9.270388 10.204435 42 1 0 5.293344 8.179794 4.814263 43 1 0 5.569273 6.427052 4.988205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111164 0.000000 3 F 5.954804 5.269363 0.000000 4 O 2.826246 4.944368 4.194372 0.000000 5 H 3.703518 5.108203 4.277415 0.977941 0.000000 6 N 7.600807 7.055914 3.899032 4.838565 4.142576 7 N 5.592181 6.039735 3.905264 2.769404 1.965747 8 N 5.643087 6.204163 2.870056 2.963214 2.539209 9 N 2.567542 5.645316 5.410779 4.189835 5.146894 10 N 9.356390 11.776088 12.392207 11.733536 12.703619 11 C 6.840880 6.565076 4.346992 4.040896 3.192601 12 C 6.907597 6.811690 2.883158 4.265865 3.791392 13 C 4.692698 6.145024 2.742554 2.420677 2.508012 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667026 3.698146 2.426946 2.479641 2.928762 16 C 3.523429 2.337839 3.592271 2.813087 3.152964 17 C 4.616560 1.339712 3.980619 4.140617 4.377062 18 C 5.541567 2.408988 3.569895 5.053528 5.331742 19 C 5.742110 3.561350 2.349125 4.832892 5.084334 20 C 5.089337 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857857 3.290740 2.400890 3.210245 22 C 1.744223 4.999657 4.714781 2.896898 3.853785 23 C 1.714856 5.955028 7.093517 4.491715 5.401080 24 C 2.544650 6.148653 6.719594 4.924659 5.887826 25 C 3.990478 7.186326 7.789182 6.379462 7.346570 26 C 4.704950 8.093570 9.123509 7.339304 8.292494 27 C 6.080836 9.182285 10.178688 8.674245 9.634573 28 C 6.767275 9.460454 10.077321 9.149280 10.118830 29 C 6.301407 8.708004 8.894210 8.408574 9.369334 30 C 4.984689 7.551969 7.670464 7.023897 7.983275 31 C 8.201370 10.727584 11.344765 10.580448 11.550382 32 H 7.353598 6.849268 5.312858 4.622740 3.684258 33 H 7.406801 7.274187 2.636077 4.949110 4.629907 34 H 2.937763 2.589710 4.464197 2.444258 2.783281 35 H 6.131812 2.693584 4.501120 6.009687 6.344065 36 H 3.746832 5.600243 3.120456 3.330844 4.069389 37 H 2.446241 6.533814 8.120392 5.261257 6.112229 38 H 4.426516 8.121169 9.446613 7.186936 8.107091 39 H 6.781202 9.962569 11.192853 9.467067 10.414481 40 H 7.129268 9.175189 9.048500 9.032858 9.976902 41 H 4.916753 7.105028 6.747055 6.577914 7.510289 42 H 5.281074 6.501220 2.250406 3.355811 3.543343 43 H 4.721238 6.970917 3.798038 2.593363 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143230 0.000000 10 N 15.698036 14.238667 13.664834 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193372 14.600197 13 C 3.609803 2.430086 1.453920 4.889181 12.326509 14 C 4.486473 2.880749 2.439665 3.775064 11.375421 15 C 4.934564 3.746040 3.279895 3.615635 11.003964 16 C 5.574429 4.251386 4.213259 4.035663 11.158515 17 C 6.172457 5.211344 5.150315 4.823679 11.395118 18 C 6.436912 5.876205 5.513567 5.078572 11.246584 19 C 5.639494 5.326514 4.703846 5.040870 11.478306 20 C 4.723906 4.232992 3.487775 4.552419 11.529599 21 C 5.787412 4.346205 3.763531 2.408533 9.952750 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188480 7.251502 7.173743 2.306892 7.769130 24 C 9.305873 7.568108 7.248026 1.377289 6.864805 25 C 10.636287 8.980639 8.574179 2.458631 5.389957 26 C 11.809468 10.034536 9.734385 3.739738 4.831925 27 C 13.046622 11.337576 10.969823 4.878115 3.509088 28 C 13.227087 11.690748 11.177354 5.072406 2.596085 29 C 12.199748 10.809102 10.191127 4.224504 3.511077 30 C 10.870117 9.435239 8.851044 2.838965 4.834823 31 C 14.590730 13.100121 12.550107 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199893 33 H 2.150171 3.226541 2.130195 7.327884 14.507257 34 H 5.887570 4.241430 4.478800 4.138251 11.253180 35 H 7.486002 6.960742 6.590440 5.458444 10.935071 36 H 6.039369 4.893834 4.043424 2.559217 9.706378 37 H 10.045540 8.026958 8.065919 3.349602 7.732669 38 H 11.842592 9.939708 9.776916 4.093355 5.635994 39 H 13.956354 12.175152 11.872966 5.844342 3.485513 40 H 12.526364 11.292008 10.572951 4.859945 3.488831 41 H 10.094549 8.810802 8.125430 2.462815 5.655025 42 H 3.931536 3.305122 2.068511 4.940593 12.117726 43 H 4.149553 2.779419 2.084640 5.089589 12.393354 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676456 4.121069 2.677142 1.553053 0.000000 16 C 5.084977 5.052644 3.893978 2.587388 1.485555 17 C 5.818177 5.750223 4.987497 3.821170 2.458094 18 C 6.383595 5.879926 5.296542 4.360878 2.818451 19 C 5.804021 4.925499 4.470898 3.850265 2.411076 20 C 4.852976 3.857257 3.146965 2.660951 1.475788 21 C 5.493310 4.794938 2.597009 1.473003 1.573814 22 C 6.621921 6.175716 3.877497 2.617573 2.674753 23 C 8.504893 8.400168 6.078516 4.784724 4.870686 24 C 8.806227 8.377457 6.026151 4.829347 4.735234 25 C 10.208458 9.648530 7.300154 6.183180 5.981304 26 C 11.287499 10.866871 8.476171 7.327373 7.203230 27 C 12.582485 12.059985 9.678820 8.578316 8.383213 28 C 12.899462 12.168103 9.857096 8.844622 8.528441 29 C 11.976197 11.101388 8.873586 7.931218 7.533707 30 C 10.609638 9.796483 7.547509 6.560829 6.197723 31 C 14.300698 13.508032 11.218210 10.242797 9.892354 32 H 1.080182 3.133708 4.461612 4.886379 5.452456 33 H 3.149318 1.080264 2.877211 4.056273 4.413433 34 H 5.162605 5.477428 4.171669 2.768570 2.226983 35 H 7.455792 6.930108 6.315237 5.339873 3.789323 36 H 5.967246 4.896830 2.761732 2.186802 2.209699 37 H 9.274323 9.322544 7.023345 5.725124 5.841818 38 H 11.206987 10.976362 8.572861 7.378633 7.373182 39 H 13.433226 12.999190 10.594061 9.473649 9.324855 40 H 12.412903 11.386661 9.261955 8.416079 7.936770 41 H 9.936239 8.986134 6.835885 5.934076 5.485803 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891679 3.178658 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358594 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042545 3.613483 2.649809 22 C 3.097463 4.134103 4.642039 4.571629 3.881652 23 C 4.721927 5.567231 6.298816 6.602574 6.140444 24 C 4.844730 5.579274 6.000367 6.180880 5.787930 25 C 6.109224 6.671944 6.904155 7.109119 6.860874 26 C 7.188796 7.741346 8.087619 8.399736 8.168869 27 C 8.398788 8.849437 9.062664 9.375827 9.234547 28 C 8.675168 9.027049 9.014328 9.239448 9.182015 29 C 7.814293 8.138833 7.978461 8.091711 8.048271 30 C 6.498174 6.920135 6.855297 6.943175 6.804789 31 C 10.044037 10.325523 10.229835 10.459402 10.468129 32 H 5.624441 6.287779 6.981547 6.550999 5.704013 33 H 5.514424 6.119467 5.998737 4.877368 3.860803 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380038 4.355792 3.681812 2.727957 37 H 5.539047 6.326083 7.147843 7.559096 7.142762 38 H 7.240763 7.868304 8.398525 8.772582 8.478672 39 H 9.265828 9.718651 10.004071 10.373751 10.232441 40 H 8.309700 8.546233 8.204835 8.237469 8.268690 41 H 5.939089 6.334908 6.119322 6.073857 5.937208 42 H 4.303686 5.240183 5.250426 4.226597 2.929202 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096658 4.721582 3.025697 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485282 5.516003 4.953155 3.763722 2.421258 30 C 5.124020 4.129924 3.771595 2.484610 1.400184 31 C 8.829334 7.726951 6.624584 5.707198 4.232346 32 H 6.324206 7.341397 9.051950 9.477344 10.910689 33 H 4.998292 6.448931 8.781623 8.594247 9.768837 34 H 2.970098 3.079343 4.282571 4.706842 6.058654 35 H 4.837276 5.239372 6.648686 6.261096 6.979160 36 H 1.085567 2.128806 4.482898 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291629 4.839805 2.726314 2.734085 2.161074 39 H 8.226946 6.869238 5.072844 4.655651 3.406704 40 H 6.948312 6.154774 5.896347 4.634406 3.406192 41 H 4.465009 3.728542 4.034514 2.672443 2.145048 42 H 2.753040 4.145750 6.481580 6.199495 7.340947 43 H 3.075688 4.099445 6.078717 6.108569 7.375721 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927224 13.250782 13.642159 12.773128 11.395623 33 H 11.046000 12.168951 12.156565 11.015745 9.766496 34 H 6.992548 8.273436 8.721560 8.003332 6.670844 35 H 8.112556 8.971633 8.841825 7.823211 6.825704 36 H 6.254496 7.317533 7.301004 6.214590 4.925018 37 H 2.915607 4.249231 5.284291 5.308995 4.310463 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599223 9.712136 9.736587 8.651639 7.385971 43 H 8.464758 9.675949 9.927459 9.023862 7.714108 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447753 4.164686 0.000000 34 H 10.120229 5.568087 6.084492 0.000000 35 H 9.972315 8.027466 6.989955 4.185319 0.000000 36 H 8.620002 6.894582 4.867185 3.980560 5.076005 37 H 6.627177 9.741464 9.759455 4.971497 7.439478 38 H 4.588164 11.771709 11.254479 6.884078 8.488892 39 H 2.671707 14.061522 13.147391 9.059967 9.897100 40 H 2.672989 13.255537 11.202652 8.618603 7.984060 41 H 4.603759 10.770569 8.884726 6.262368 6.127527 42 H 11.043855 5.193271 2.569259 4.791074 6.209950 43 H 11.286503 4.795489 3.539418 4.764884 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604186 2.256728 0.000000 39 H 8.317336 4.704449 2.463047 0.000000 40 H 6.537932 6.330774 4.956913 4.297225 0.000000 41 H 4.120639 4.780240 4.292873 4.957262 2.486895 42 H 2.494096 7.490629 8.827296 10.679397 8.919874 43 H 3.224979 6.962233 8.493995 10.543549 9.465107 41 42 43 41 H 0.000000 42 H 6.569528 0.000000 43 H 7.090019 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253062 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4346200102 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000015 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2853 1713. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2498 1725. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001840 -0.000000510 0.000000152 2 9 -0.000000718 -0.000002800 0.000000377 3 9 -0.000002042 0.000001249 -0.000000284 4 8 0.000001344 0.000000697 -0.000000038 5 1 0.000001403 0.000000754 -0.000000055 6 7 -0.000000568 0.000002259 -0.000000435 7 7 0.000000788 0.000001685 -0.000000187 8 7 -0.000000091 0.000002072 -0.000000330 9 7 0.000000196 -0.000000086 0.000000052 10 7 -0.000000402 -0.000001622 0.000000273 11 6 0.000000387 0.000001725 -0.000000258 12 6 -0.000000821 0.000002467 -0.000000333 13 6 0.000000009 0.000002119 -0.000000294 14 6 0.000000322 0.000001062 -0.000000095 15 6 -0.000000650 0.000000070 -0.000000056 16 6 -0.000000171 -0.000001014 0.000000161 17 6 -0.000000975 -0.000001752 0.000000205 18 6 -0.000002182 -0.000001605 0.000000139 19 6 -0.000002465 -0.000000453 -0.000000076 20 6 -0.000001631 0.000000198 -0.000000118 21 6 -0.000000043 0.000000666 -0.000000170 22 6 0.000000589 0.000000168 0.000000055 23 6 0.000001864 -0.000000883 0.000000285 24 6 0.000000991 -0.000000534 0.000000092 25 6 0.000000648 -0.000000841 0.000000212 26 6 0.000001457 -0.000001232 0.000000225 27 6 0.000001173 -0.000001448 0.000000269 28 6 0.000000096 -0.000001175 0.000000314 29 6 -0.000000659 -0.000000820 0.000000132 30 6 -0.000000365 -0.000000623 0.000000059 31 6 -0.000000107 -0.000001555 -0.000000009 32 1 0.000000858 0.000001459 -0.000000179 33 1 -0.000001551 0.000002876 -0.000000524 34 1 0.000000610 -0.000001167 0.000000212 35 1 -0.000002584 -0.000002230 0.000000194 36 1 -0.000000698 0.000001184 -0.000000224 37 1 0.000002576 -0.000001337 0.000000326 38 1 0.000002250 -0.000001419 0.000000345 39 1 0.000001754 -0.000001820 0.000000360 40 1 -0.000001446 -0.000000630 0.000000011 41 1 -0.000000951 -0.000000239 0.000000004 42 1 -0.000000735 0.000002410 -0.000000416 43 1 0.000000698 0.000002675 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000001137 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 0.000000026 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 78 90 DE= 1.27D-11 DEPred=-1.26D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00231 0.00309 0.00922 0.01038 Eigenvalues --- 0.01335 0.01618 0.01655 0.01712 0.01817 Eigenvalues --- 0.01887 0.01921 0.02003 0.02066 0.02097 Eigenvalues --- 0.02137 0.02148 0.02164 0.02190 0.02204 Eigenvalues --- 0.02214 0.02252 0.02289 0.02377 0.02485 Eigenvalues --- 0.02520 0.02536 0.02621 0.02652 0.03316 Eigenvalues --- 0.03415 0.03745 0.04625 0.05312 0.05802 Eigenvalues --- 0.05960 0.06169 0.06541 0.07253 0.07490 Eigenvalues --- 0.08245 0.08702 0.09212 0.10507 0.12324 Eigenvalues --- 0.13247 0.14431 0.15270 0.15819 0.15950 Eigenvalues --- 0.15999 0.16007 0.16020 0.16034 0.16141 Eigenvalues --- 0.16172 0.17244 0.18312 0.20303 0.21473 Eigenvalues --- 0.21996 0.22244 0.22599 0.22985 0.23806 Eigenvalues --- 0.23889 0.24266 0.24497 0.24676 0.25027 Eigenvalues --- 0.25204 0.25466 0.25992 0.27121 0.28622 Eigenvalues --- 0.29231 0.29877 0.30624 0.31465 0.32926 Eigenvalues --- 0.33379 0.33509 0.34295 0.34709 0.34946 Eigenvalues --- 0.35097 0.35211 0.35285 0.35393 0.35440 Eigenvalues --- 0.35472 0.35552 0.35644 0.35913 0.35958 Eigenvalues --- 0.36149 0.37000 0.37453 0.40061 0.42270 Eigenvalues --- 0.42502 0.43568 0.45772 0.45954 0.46237 Eigenvalues --- 0.46872 0.48115 0.48570 0.49138 0.49335 Eigenvalues --- 0.50948 0.51306 0.51946 0.52886 0.53940 Eigenvalues --- 0.55154 0.56014 0.57022 0.59596 0.61348 Eigenvalues --- 0.64407 0.67489 1.29708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.04536384D-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= 1.66788457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 -0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 -0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A26 2.03739 0.00000 0.00000 0.00000 0.00000 2.03739 A27 2.14523 -0.00000 0.00000 0.00000 0.00000 2.14523 A28 1.94333 0.00000 0.00000 -0.00000 -0.00000 1.94333 A29 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10538 -0.00000 0.00000 0.00000 0.00000 2.10538 A31 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A32 2.08413 -0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 -0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00400 -0.00000 0.00000 -0.00000 -0.00000 2.00400 A38 2.06984 0.00000 0.00000 0.00000 0.00000 2.06984 A39 2.18573 -0.00000 0.00000 0.00000 0.00000 2.18573 A40 2.17565 -0.00000 0.00000 0.00000 0.00000 2.17565 A41 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 A42 2.13883 -0.00000 0.00000 0.00000 0.00000 2.13883 A43 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A44 2.18236 0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 0.00000 0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 -0.00000 0.00000 -0.00000 -0.00000 1.99360 A50 2.19265 0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 -0.00000 0.00000 0.00000 0.00000 1.93318 A53 2.10219 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A54 2.24781 0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 -0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 -0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D4 3.12432 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0.00000 0.00000 0.00000 -2.56341 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38611 -0.00000 0.00000 0.00000 0.00000 -2.38611 D46 0.20133 -0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 0.00000 0.00000 -0.00000 -0.00000 -2.89082 D48 0.26532 0.00000 0.00000 -0.00000 -0.00000 0.26531 D49 -0.30398 -0.00000 0.00000 -0.00000 -0.00000 -0.30398 D50 2.85215 -0.00000 0.00000 -0.00000 -0.00000 2.85215 D51 2.26905 0.00000 0.00000 -0.00000 -0.00000 2.26905 D52 -0.85800 0.00000 0.00000 -0.00000 -0.00000 -0.85800 D53 0.10421 0.00000 0.00000 0.00000 0.00000 0.10421 D54 3.08565 0.00000 0.00000 0.00000 0.00000 3.08565 D55 -2.44255 -0.00000 0.00000 0.00000 0.00000 -2.44255 D56 0.53889 -0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 -0.00000 0.00000 0.00000 0.00000 1.27786 D58 -2.02388 -0.00000 0.00000 0.00000 0.00000 -2.02388 D59 -0.19088 -0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 -0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71970 0.00000 0.00000 -0.00000 -0.00000 2.71970 D74 -0.25449 0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 -0.00000 0.00000 -0.00000 -0.00000 -0.14572 D76 2.98317 -0.00000 0.00000 -0.00000 -0.00000 2.98317 D77 1.17053 -0.00000 0.00000 -0.00000 -0.00000 1.17053 D78 -1.98377 -0.00000 0.00000 -0.00000 -0.00000 -1.98377 D79 -2.75770 -0.00000 0.00000 -0.00000 -0.00000 -2.75770 D80 0.37119 -0.00000 0.00000 -0.00000 -0.00000 0.37119 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D84 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D85 -3.00627 -0.00000 0.00000 -0.00003 -0.00003 -3.00630 D86 0.13601 -0.00000 0.00000 -0.00003 -0.00003 0.13597 D87 0.14404 -0.00000 0.00000 -0.00003 -0.00003 0.14401 D88 -2.99687 -0.00000 0.00000 -0.00003 -0.00003 -2.99691 D89 -3.13339 -0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00000 -0.00000 -3.12368 D93 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.749972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578332 5.333675 7.261300 2 9 0 -1.127523 7.968431 3.817413 3 9 0 3.875560 9.622285 3.827605 4 8 0 3.099161 5.642123 4.899181 5 1 0 3.278969 5.389134 3.971801 6 7 0 5.299215 7.394286 0.962002 7 7 0 4.424382 5.993430 2.492946 8 7 0 4.969132 7.070873 3.098483 9 7 0 2.035435 7.549769 8.474666 10 7 0 -0.329100 9.373857 15.482046 11 6 0 4.644356 6.235762 1.212883 12 6 0 5.481508 7.894435 2.169876 13 6 0 4.924532 7.192415 4.546627 14 6 0 3.516942 6.947943 5.055010 15 6 0 2.405361 8.022703 4.909233 16 6 0 1.045690 7.535062 4.562279 17 6 0 0.101536 8.395007 4.137215 18 6 0 0.338413 9.827040 4.264435 19 6 0 1.627503 10.192303 4.201380 20 6 0 2.655272 9.363439 4.345389 21 6 0 3.040038 7.600906 6.286245 22 6 0 2.257436 6.937836 7.349619 23 6 0 0.953187 5.546240 8.843938 24 6 0 1.296780 6.773815 9.340235 25 6 0 0.946971 7.315624 10.666763 26 6 0 0.339251 6.516351 11.643367 27 6 0 0.007375 7.041426 12.881998 28 6 0 0.286489 8.384018 13.162365 29 6 0 0.898710 9.190793 12.197745 30 6 0 1.225289 8.656056 10.960526 31 6 0 -0.054507 8.932875 14.447542 32 1 0 4.320356 5.552474 0.441563 33 1 0 5.958816 8.830806 2.419593 34 1 0 0.815540 6.482144 4.667152 35 1 0 -0.478165 10.461970 4.602263 36 1 0 3.661855 8.394645 6.688460 37 1 0 0.371234 4.765995 9.311848 38 1 0 0.130236 5.471117 11.441991 39 1 0 -0.461970 6.420109 13.636371 40 1 0 1.113183 10.229581 12.422716 41 1 0 1.699608 9.270373 10.204458 42 1 0 5.293338 8.179808 4.814261 43 1 0 5.569277 6.427068 4.988209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111160 0.000000 3 F 5.954805 5.269362 0.000000 4 O 2.826246 4.944370 4.194372 0.000000 5 H 3.703518 5.108208 4.277415 0.977941 0.000000 6 N 7.600806 7.055918 3.899033 4.838563 4.142574 7 N 5.592180 6.039743 3.905266 2.769404 1.965746 8 N 5.643087 6.204167 2.870057 2.963213 2.539208 9 N 2.567542 5.645316 5.410782 4.189835 5.146894 10 N 9.356390 11.776093 12.392211 11.733535 12.703619 11 C 6.840879 6.565083 4.346994 4.040895 3.192600 12 C 6.907596 6.811692 2.883158 4.265864 3.791391 13 C 4.692699 6.145025 2.742555 2.420677 2.508011 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667024 3.698146 2.426946 2.479641 2.928763 16 C 3.523426 2.337839 3.592270 2.813088 3.152968 17 C 4.616556 1.339712 3.980618 4.140618 4.377067 18 C 5.541564 2.408988 3.569895 5.053529 5.331745 19 C 5.742108 3.561350 2.349125 4.832892 5.084337 20 C 5.089336 4.066245 1.350631 3.788392 4.040256 21 C 2.868389 4.857857 3.290741 2.400890 3.210245 22 C 1.744223 4.999656 4.714783 2.896898 3.853785 23 C 1.714856 5.955024 7.093518 4.491715 5.401080 24 C 2.544650 6.148651 6.719596 4.924658 5.887826 25 C 3.990478 7.186326 7.789185 6.379461 7.346570 26 C 4.704950 8.093548 9.123510 7.339306 8.292496 27 C 6.080836 9.182268 10.178690 8.674247 9.634574 28 C 6.767275 9.460458 10.077325 9.149279 10.118830 29 C 6.301408 8.708028 8.894215 8.408572 9.369333 30 C 4.984690 7.551994 7.670469 7.023894 7.983274 31 C 8.201371 10.727589 11.344769 10.580447 11.550382 32 H 7.353597 6.849277 5.312860 4.622739 3.684257 33 H 7.406800 7.274187 2.636075 4.949109 4.629906 34 H 2.937761 2.589710 4.464196 2.444258 2.783284 35 H 6.131808 2.693584 4.501120 6.009687 6.344068 36 H 3.746832 5.600243 3.120459 3.330843 4.069389 37 H 2.446240 6.533811 8.120392 5.261256 6.112228 38 H 4.426516 8.121128 9.446614 7.186940 8.107094 39 H 6.781202 9.962539 11.192854 9.467069 10.414482 40 H 7.129269 9.175228 9.048507 9.032854 9.976899 41 H 4.916755 7.105073 6.747063 6.577910 7.510286 42 H 5.281074 6.501219 2.250405 3.355811 3.543343 43 H 4.721239 6.970918 3.798038 2.593364 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143230 0.000000 10 N 15.698036 14.238666 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433468 12 C 1.319978 2.199025 1.342794 7.193372 14.600196 13 C 3.609803 2.430086 1.453920 4.889180 12.326506 14 C 4.486473 2.880749 2.439665 3.775064 11.375420 15 C 4.934565 3.746043 3.279897 3.615636 11.003966 16 C 5.574431 4.251391 4.213261 4.035664 11.158519 17 C 6.172461 5.211351 5.150319 4.823679 11.395122 18 C 6.436917 5.876212 5.513570 5.078572 11.246589 19 C 5.639498 5.326520 4.703849 5.040870 11.478309 20 C 4.723908 4.232996 3.487777 4.552420 11.529602 21 C 5.787412 4.346206 3.763531 2.408533 9.952749 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188479 7.251502 7.173742 2.306892 7.769131 24 C 9.305873 7.568108 7.248026 1.377289 6.864806 25 C 10.636287 8.980639 8.574179 2.458631 5.389957 26 C 11.809470 10.034538 9.734390 3.739740 4.831925 27 C 13.046624 11.337577 10.969826 4.878116 3.509088 28 C 13.227088 11.690747 11.177353 5.072406 2.596084 29 C 12.199747 10.809099 10.191122 4.224503 3.511077 30 C 10.870116 9.435237 8.851039 2.838963 4.834823 31 C 14.590730 13.100121 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199894 33 H 2.150171 3.226541 2.130195 7.327884 14.507256 34 H 5.887570 4.241433 4.478801 4.138252 11.253184 35 H 7.486007 6.960749 6.590443 5.458444 10.935077 36 H 6.039370 4.893835 4.043425 2.559217 9.706376 37 H 10.045538 8.026957 8.065918 3.349602 7.732672 38 H 11.842596 9.939713 9.776925 4.093359 5.635994 39 H 13.956357 12.175155 11.872971 5.844344 3.485513 40 H 12.526362 11.292004 10.572943 4.859943 3.488831 41 H 10.094546 8.810798 8.125421 2.462811 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117723 43 H 4.149553 2.779418 2.084640 5.089586 12.393347 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676459 4.121069 2.677141 1.553053 0.000000 16 C 5.084981 5.052645 3.893978 2.587389 1.485555 17 C 5.818184 5.750225 4.987498 3.821170 2.458094 18 C 6.383603 5.879928 5.296543 4.360878 2.818451 19 C 5.804028 4.925501 4.470898 3.850265 2.411076 20 C 4.852980 3.857258 3.146964 2.660951 1.475788 21 C 5.493311 4.794938 2.597009 1.473003 1.573814 22 C 6.621921 6.175716 3.877496 2.617573 2.674753 23 C 8.504891 8.400168 6.078516 4.784724 4.870686 24 C 8.806227 8.377457 6.026151 4.829347 4.735235 25 C 10.208458 9.648530 7.300153 6.183180 5.981305 26 C 11.287500 10.866874 8.476177 7.327376 7.203226 27 C 12.582486 12.059988 9.678825 8.578318 8.383211 28 C 12.899463 12.168103 9.857094 8.844622 8.528443 29 C 11.976197 11.101385 8.873577 7.931215 7.533714 30 C 10.609637 9.796479 7.547500 6.560826 6.197730 31 C 14.300698 13.508031 11.218207 10.242796 9.892356 32 H 1.080182 3.133708 4.461612 4.886380 5.452459 33 H 3.149318 1.080264 2.877211 4.056272 4.413432 34 H 5.162607 5.477428 4.171670 2.768570 2.226983 35 H 7.455800 6.930111 6.315237 5.339873 3.789324 36 H 5.967247 4.896831 2.761732 2.186802 2.209699 37 H 9.274321 9.322543 7.023345 5.725124 5.841818 38 H 11.206990 10.976370 8.572875 7.378639 7.373174 39 H 13.433228 12.999195 10.594069 9.473653 9.324850 40 H 12.412903 11.386655 9.261941 8.416074 7.936779 41 H 9.936238 8.986127 6.835868 5.934070 5.485816 42 H 4.143720 2.666386 1.087470 2.175094 2.893806 43 H 3.891679 3.178659 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364173 1.328180 0.000000 21 C 2.637009 3.726086 4.042544 3.613482 2.649809 22 C 3.097463 4.134102 4.642038 4.571628 3.881652 23 C 4.721925 5.567228 6.298813 6.602572 6.140444 24 C 4.844730 5.579273 6.000366 6.180879 5.787931 25 C 6.109225 6.671944 6.904155 7.109120 6.860875 26 C 7.188785 7.741329 8.087602 8.399725 8.168864 27 C 8.398780 8.849423 9.062650 9.375819 9.234544 28 C 8.675171 9.027052 9.014331 9.239451 9.182018 29 C 7.814307 8.138852 7.978481 8.091725 8.048280 30 C 6.498188 6.920155 6.855319 6.943190 6.804798 31 C 10.044041 10.325527 10.229839 10.459405 10.468132 32 H 5.624446 6.287787 6.981556 6.551007 5.704018 33 H 5.514423 6.119466 5.998737 4.877367 3.860802 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380037 4.355792 3.681811 2.727958 37 H 5.539046 6.326080 7.147841 7.559095 7.142761 38 H 7.240743 7.868272 8.398495 8.772562 8.478663 39 H 9.265813 9.718628 10.004048 10.373736 10.232435 40 H 8.309721 8.546264 8.204869 8.237493 8.268703 41 H 5.939116 6.334946 6.119363 6.073887 5.937225 42 H 4.303685 5.240182 5.250425 4.226595 2.929200 43 H 4.676741 5.873088 6.280573 5.507602 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721584 3.025696 2.507502 1.400684 27 C 7.281073 5.973334 4.408637 3.778660 2.421836 28 C 7.448243 6.305877 5.210210 4.268737 2.793874 29 C 6.485280 5.516002 4.953156 3.763723 2.421258 30 C 5.124018 4.129922 3.771597 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232346 32 H 6.324207 7.341397 9.051948 9.477344 10.910689 33 H 4.998291 6.448931 8.781623 8.594247 9.768837 34 H 2.970098 3.079343 4.282570 4.706843 6.058655 35 H 4.837275 5.239371 6.648682 6.261094 6.979160 36 H 1.085567 2.128806 4.482898 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291634 4.839809 2.726311 2.734085 2.161074 39 H 8.226949 6.869240 5.072842 4.655651 3.406704 40 H 6.948308 6.154772 5.896350 4.634406 3.406192 41 H 4.465004 3.728539 4.034517 2.672443 2.145048 42 H 2.753039 4.145749 6.481581 6.199495 7.340947 43 H 3.075686 4.099443 6.078716 6.108568 7.375719 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927224 13.250782 13.642160 12.773130 11.395624 33 H 11.046005 12.168954 12.156564 11.015740 9.766491 34 H 6.992539 8.273429 8.721563 8.003345 6.670858 35 H 8.112535 8.971616 8.841828 7.823237 6.825730 36 H 6.254501 7.317536 7.301003 6.214583 4.925011 37 H 2.915604 4.249230 5.284293 5.308999 4.310467 38 H 1.084783 2.134148 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405551 3.873815 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392000 3.873122 3.395842 2.149643 1.083514 42 H 8.599230 9.712142 9.736585 8.651629 7.385961 43 H 8.464767 9.675955 9.927454 9.023846 7.714091 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120232 5.568090 6.084490 0.000000 35 H 9.972319 8.027476 6.989954 4.185319 0.000000 36 H 8.620000 6.894584 4.867185 3.980560 5.076004 37 H 6.627179 9.741462 9.759454 4.971496 7.439476 38 H 4.588163 11.771709 11.254488 6.884058 8.488854 39 H 2.671707 14.061521 13.147397 9.059954 9.897071 40 H 2.672988 13.255540 11.202643 8.618623 7.984102 41 H 4.603759 10.770571 8.884717 6.262392 6.127576 42 H 11.043852 5.193271 2.569259 4.791073 6.209948 43 H 11.286497 4.795488 3.539419 4.764885 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604195 2.256720 0.000000 39 H 8.317342 4.704446 2.463046 0.000000 40 H 6.537921 6.330779 4.956913 4.297225 0.000000 41 H 4.120625 4.780245 4.292873 4.957262 2.486895 42 H 2.494096 7.490629 8.827312 10.679407 8.919858 43 H 3.224977 6.962232 8.494016 10.543562 9.465083 41 42 43 41 H 0.000000 42 H 6.569509 0.000000 43 H 7.089991 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345129607 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000020 -0.000016 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2418 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3024. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3330 328. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001881 -0.000000263 0.000000230 2 9 -0.000000598 -0.000002774 0.000000420 3 9 -0.000001872 0.000001255 -0.000000346 4 8 0.000001295 0.000000571 0.000000059 5 1 0.000001402 0.000000792 -0.000000130 6 7 -0.000000587 0.000002170 -0.000000243 7 7 0.000000681 0.000001524 -0.000000198 8 7 -0.000000117 0.000002088 -0.000000264 9 7 0.000000412 0.000000115 -0.000000061 10 7 -0.000000383 -0.000001677 0.000000128 11 6 0.000000466 0.000001951 -0.000000349 12 6 -0.000000774 0.000002495 -0.000000654 13 6 0.000000116 0.000002112 -0.000000287 14 6 0.000000343 0.000000942 -0.000000121 15 6 -0.000000726 0.000000151 -0.000000014 16 6 -0.000000253 -0.000001035 0.000000095 17 6 -0.000001029 -0.000001646 0.000000150 18 6 -0.000002041 -0.000001696 0.000000150 19 6 -0.000002452 -0.000000652 -0.000000044 20 6 -0.000001944 0.000000432 -0.000000114 21 6 -0.000000134 0.000000688 0.000000003 22 6 0.000000541 -0.000000093 -0.000000160 23 6 0.000001872 -0.000001024 0.000000159 24 6 0.000000833 -0.000000761 0.000000167 25 6 0.000000711 -0.000000795 0.000000099 26 6 0.000001379 -0.000001390 0.000000519 27 6 0.000001246 -0.000001402 0.000000354 28 6 0.000000132 -0.000001303 0.000000084 29 6 -0.000000752 -0.000000825 0.000000115 30 6 -0.000000393 -0.000000321 0.000000160 31 6 -0.000000176 -0.000001408 0.000000333 32 1 0.000000851 0.000001476 -0.000000127 33 1 -0.000001546 0.000002855 -0.000000504 34 1 0.000000616 -0.000001201 0.000000223 35 1 -0.000002579 -0.000002229 0.000000211 36 1 -0.000000635 0.000001257 -0.000000220 37 1 0.000002551 -0.000001340 0.000000358 38 1 0.000002333 -0.000001509 0.000000330 39 1 0.000001844 -0.000001840 0.000000360 40 1 -0.000001520 -0.000000604 -0.000000034 41 1 -0.000000994 -0.000000195 -0.000000093 42 1 -0.000000705 0.000002471 -0.000000403 43 1 0.000000704 0.000002640 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002855 RMS 0.000001144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000094 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 78 91 DE= 3.00D-11 DEPred=-4.75D-12 R=-6.32D+00 Trust test=-6.32D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00304 0.00384 0.00948 0.01078 Eigenvalues --- 0.01347 0.01643 0.01681 0.01716 0.01818 Eigenvalues --- 0.01898 0.01933 0.02011 0.02067 0.02098 Eigenvalues --- 0.02138 0.02146 0.02164 0.02187 0.02203 Eigenvalues --- 0.02213 0.02259 0.02305 0.02361 0.02493 Eigenvalues --- 0.02528 0.02551 0.02626 0.02675 0.03362 Eigenvalues --- 0.03466 0.04014 0.04542 0.05447 0.05823 Eigenvalues --- 0.06072 0.06222 0.06547 0.07255 0.07661 Eigenvalues --- 0.08250 0.09120 0.09222 0.10815 0.12406 Eigenvalues --- 0.13355 0.14645 0.15460 0.15820 0.15954 Eigenvalues --- 0.16003 0.16010 0.16022 0.16036 0.16145 Eigenvalues --- 0.16241 0.17442 0.18716 0.20419 0.21572 Eigenvalues --- 0.22025 0.22296 0.22581 0.22979 0.23824 Eigenvalues --- 0.23950 0.24306 0.24497 0.24779 0.25051 Eigenvalues --- 0.25376 0.25446 0.25994 0.27650 0.28786 Eigenvalues --- 0.29361 0.29881 0.31118 0.31939 0.33007 Eigenvalues --- 0.33396 0.33541 0.34326 0.34715 0.34941 Eigenvalues --- 0.35143 0.35196 0.35282 0.35389 0.35442 Eigenvalues --- 0.35477 0.35556 0.35645 0.35914 0.35985 Eigenvalues --- 0.36139 0.36954 0.37501 0.40128 0.42486 Eigenvalues --- 0.42508 0.43787 0.45798 0.46164 0.46487 Eigenvalues --- 0.47406 0.48181 0.48746 0.49188 0.50133 Eigenvalues --- 0.50975 0.51651 0.52729 0.53866 0.55081 Eigenvalues --- 0.55506 0.56677 0.58995 0.60777 0.63742 Eigenvalues --- 0.64508 0.67981 1.29660 Eigenvalue 1 is 5.09D-05 Eigenvector: D87 D88 D85 D86 D57 1 -0.42120 -0.41995 -0.39646 -0.39521 -0.15356 D51 D53 D52 D58 D54 1 0.15176 -0.15125 0.14936 -0.14691 -0.14460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.15968348D-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: 0.13513 0.86487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 0.00000 -0.00000 2.49440 R9 2.55240 0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 -0.00000 0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05502 0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93484 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 -0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 -0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 -0.00000 0.00000 2.05142 R34 2.58506 0.00000 -0.00000 0.00000 -0.00000 2.58506 R35 2.04090 0.00000 0.00000 -0.00000 0.00000 2.04090 R36 2.78733 0.00000 -0.00000 0.00000 -0.00000 2.78733 R37 2.64691 0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 0.00000 0.00000 -0.00000 0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 -0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 -0.00000 0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 0.00000 0.00000 -0.00000 0.00000 2.09538 A7 2.27737 -0.00000 -0.00000 0.00000 -0.00000 2.27737 A8 1.95016 -0.00000 -0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 0.00000 0.00000 -0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 -0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 -0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 -0.00000 0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 -0.00000 0.00000 0.00000 1.88665 A17 1.90237 0.00000 0.00000 -0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 -0.00000 0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 -0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 -0.00000 -0.00000 -0.00000 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-0.00000 3.08565 D55 -2.44255 0.00000 -0.00000 -0.00000 -0.00000 -2.44255 D56 0.53889 0.00000 -0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 -0.00000 -0.00000 -0.00000 -0.00000 1.27786 D58 -2.02388 0.00000 -0.00000 -0.00000 -0.00000 -2.02389 D59 -0.19088 0.00000 -0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 -0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 -0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 0.00000 -0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 -0.00000 0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 -0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 -0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 0.00000 -0.00000 -0.00000 -0.00000 0.53948 D69 0.51686 0.00000 0.00000 -0.00000 0.00000 0.51686 D70 -2.40518 0.00000 0.00000 -0.00000 0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 D73 2.71970 0.00000 0.00000 0.00000 0.00000 2.71971 D74 -0.25449 -0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14572 0.00000 0.00000 -0.00000 0.00000 -0.14572 D76 2.98317 0.00000 0.00000 -0.00000 0.00000 2.98317 D77 1.17053 0.00000 0.00000 -0.00000 0.00000 1.17053 D78 -1.98377 0.00000 0.00000 -0.00000 0.00000 -1.98377 D79 -2.75770 0.00000 0.00000 -0.00000 0.00000 -2.75770 D80 0.37119 0.00000 0.00000 -0.00000 0.00000 0.37119 D81 0.01200 -0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 -0.00000 -0.00000 0.00000 -0.00000 -3.13796 D83 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12438 D84 0.00884 0.00000 0.00000 0.00000 0.00000 0.00885 D85 -3.00630 0.00000 0.00003 0.00000 0.00003 -3.00627 D86 0.13597 0.00000 0.00003 0.00000 0.00003 0.13600 D87 0.14401 0.00000 0.00003 0.00000 0.00003 0.14404 D88 -2.99691 0.00000 0.00003 0.00000 0.00003 -2.99688 D89 -3.13339 -0.00000 0.00000 -0.00000 0.00000 -3.13339 D90 0.01859 0.00000 0.00000 0.00000 0.00000 0.01859 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13488 -0.00000 -0.00000 0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 0.00000 -0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.314320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578326 5.333675 7.261299 2 9 0 -1.127519 7.968445 3.817410 3 9 0 3.875571 9.622283 3.827613 4 8 0 3.099155 5.642122 4.899179 5 1 0 3.278961 5.389134 3.971798 6 7 0 5.299214 7.394285 0.962002 7 7 0 4.424375 5.993430 2.492943 8 7 0 4.969131 7.070868 3.098483 9 7 0 2.035435 7.549767 8.474667 10 7 0 -0.329104 9.373857 15.482045 11 6 0 4.644350 6.235765 1.212880 12 6 0 5.481510 7.894431 2.169878 13 6 0 4.924532 7.192406 4.546627 14 6 0 3.516941 6.947939 5.055011 15 6 0 2.405363 8.022704 4.909235 16 6 0 1.045692 7.535068 4.562279 17 6 0 0.101542 8.395017 4.137213 18 6 0 0.338424 9.827048 4.264434 19 6 0 1.627515 10.192308 4.201382 20 6 0 2.655281 9.363440 4.345393 21 6 0 3.040039 7.600903 6.286246 22 6 0 2.257435 6.937834 7.349620 23 6 0 0.953181 5.546241 8.843937 24 6 0 1.296778 6.773815 9.340235 25 6 0 0.946970 7.315624 10.666763 26 6 0 0.339278 6.516342 11.643378 27 6 0 0.007402 7.041418 12.882009 28 6 0 0.286486 8.384018 13.162364 29 6 0 0.898680 9.190801 12.197734 30 6 0 1.225260 8.656064 10.960516 31 6 0 -0.054511 8.932874 14.447542 32 1 0 4.320346 5.552480 0.441559 33 1 0 5.958823 8.830798 2.419597 34 1 0 0.815537 6.482151 4.667151 35 1 0 -0.478153 10.461981 4.602261 36 1 0 3.661859 8.394639 6.688462 37 1 0 0.371224 4.765999 9.311846 38 1 0 0.130288 5.471101 11.442010 39 1 0 -0.461922 6.420094 13.636390 40 1 0 1.113131 10.229595 12.422697 41 1 0 1.699559 9.270386 10.204439 42 1 0 5.293343 8.179796 4.814264 43 1 0 5.569273 6.427054 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954804 5.269363 0.000000 4 O 2.826247 4.944368 4.194372 0.000000 5 H 3.703519 5.108203 4.277415 0.977941 0.000000 6 N 7.600807 7.055913 3.899033 4.838564 4.142575 7 N 5.592181 6.039737 3.905266 2.769404 1.965747 8 N 5.643088 6.204163 2.870056 2.963213 2.539209 9 N 2.567542 5.645318 5.410779 4.189835 5.146894 10 N 9.356390 11.776093 12.392207 11.733536 12.703619 11 C 6.840880 6.565076 4.346994 4.040896 3.192601 12 C 6.907596 6.811689 2.883158 4.265864 3.791392 13 C 4.692699 6.145024 2.742554 2.420677 2.508012 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928762 16 C 3.523428 2.337839 3.592271 2.813087 3.152965 17 C 4.616559 1.339712 3.980619 4.140617 4.377063 18 C 5.541566 2.408988 3.569895 5.053528 5.331742 19 C 5.742110 3.561350 2.349125 4.832892 5.084335 20 C 5.089337 4.066245 1.350631 3.788392 4.040255 21 C 2.868389 4.857857 3.290740 2.400890 3.210245 22 C 1.744223 4.999658 4.714781 2.896898 3.853785 23 C 1.714856 5.955028 7.093517 4.491716 5.401080 24 C 2.544650 6.148655 6.719594 4.924659 5.887826 25 C 3.990478 7.186329 7.789182 6.379462 7.346571 26 C 4.704950 8.093570 9.123509 7.339305 8.292494 27 C 6.080836 9.182286 10.178688 8.674245 9.634573 28 C 6.767275 9.460459 10.077321 9.149280 10.118830 29 C 6.301407 8.708012 8.894211 8.408574 9.369334 30 C 4.984689 7.551977 7.670464 7.023897 7.983275 31 C 8.201370 10.727589 11.344766 10.580448 11.550382 32 H 7.353598 6.849269 5.312860 4.622740 3.684258 33 H 7.406801 7.274185 2.636076 4.949110 4.629907 34 H 2.937762 2.589710 4.464197 2.444258 2.783281 35 H 6.131811 2.693584 4.501120 6.009687 6.344065 36 H 3.746832 5.600243 3.120455 3.330843 4.069389 37 H 2.446241 6.533814 8.120391 5.261257 6.112229 38 H 4.426516 8.121166 9.446613 7.186936 8.107091 39 H 6.781202 9.962569 11.192853 9.467067 10.414481 40 H 7.129268 9.175199 9.048501 9.032858 9.976902 41 H 4.916754 7.105038 6.747056 6.577914 7.510289 42 H 5.281074 6.501219 2.250405 3.355811 3.543343 43 H 4.721239 6.970917 3.798038 2.593363 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143229 0.000000 10 N 15.698036 14.238667 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193371 14.600197 13 C 3.609803 2.430086 1.453920 4.889180 12.326508 14 C 4.486473 2.880749 2.439665 3.775064 11.375421 15 C 4.934564 3.746041 3.279896 3.615636 11.003965 16 C 5.574429 4.251387 4.213259 4.035665 11.158518 17 C 6.172457 5.211346 5.150315 4.823681 11.395122 18 C 6.436912 5.876206 5.513567 5.078574 11.246589 19 C 5.639494 5.326515 4.703847 5.040871 11.478309 20 C 4.723906 4.232993 3.487775 4.552419 11.529600 21 C 5.787412 4.346205 3.763531 2.408533 9.952749 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188480 7.251503 7.173743 2.306892 7.769130 24 C 9.305872 7.568109 7.248026 1.377289 6.864805 25 C 10.636287 8.980639 8.574179 2.458631 5.389957 26 C 11.809468 10.034536 9.734386 3.739738 4.831925 27 C 13.046622 11.337576 10.969822 4.878115 3.509088 28 C 13.227087 11.690748 11.177353 5.072406 2.596084 29 C 12.199748 10.809102 10.191126 4.224504 3.511077 30 C 10.870117 9.435239 8.851043 2.838965 4.834822 31 C 14.590730 13.100121 12.550107 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199893 33 H 2.150171 3.226541 2.130195 7.327884 14.507256 34 H 5.887570 4.241431 4.478800 4.138252 11.253182 35 H 7.486001 6.960743 6.590440 5.458447 10.935078 36 H 6.039369 4.893834 4.043424 2.559217 9.706377 37 H 10.045540 8.026958 8.065919 3.349602 7.732669 38 H 11.842593 9.939709 9.776917 4.093356 5.635994 39 H 13.956355 12.175153 11.872966 5.844342 3.485513 40 H 12.526364 11.292008 10.572949 4.859945 3.488831 41 H 10.094549 8.810802 8.125429 2.462815 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117725 43 H 4.149553 2.779418 2.084640 5.089588 12.393351 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676457 4.121069 2.677142 1.553053 0.000000 16 C 5.084978 5.052643 3.893978 2.587388 1.485555 17 C 5.818178 5.750222 4.987497 3.821170 2.458094 18 C 6.383596 5.879925 5.296542 4.360878 2.818451 19 C 5.804022 4.925498 4.470898 3.850265 2.411076 20 C 4.852977 3.857257 3.146965 2.660951 1.475788 21 C 5.493310 4.794937 2.597009 1.473003 1.573814 22 C 6.621921 6.175716 3.877497 2.617573 2.674753 23 C 8.504893 8.400168 6.078516 4.784724 4.870686 24 C 8.806227 8.377457 6.026151 4.829347 4.735235 25 C 10.208458 9.648530 7.300154 6.183180 5.981305 26 C 11.287500 10.866871 8.476171 7.327373 7.203230 27 C 12.582485 12.059985 9.678820 8.578316 8.383214 28 C 12.899462 12.168102 9.857095 8.844622 8.528443 29 C 11.976197 11.101388 8.873585 7.931218 7.533709 30 C 10.609638 9.796482 7.547507 6.560829 6.197724 31 C 14.300698 13.508031 11.218208 10.242796 9.892355 32 H 1.080182 3.133708 4.461612 4.886379 5.452457 33 H 3.149318 1.080264 2.877211 4.056272 4.413432 34 H 5.162606 5.477428 4.171669 2.768570 2.226983 35 H 7.455793 6.930108 6.315237 5.339874 3.789324 36 H 5.967246 4.896830 2.761732 2.186802 2.209699 37 H 9.274323 9.322544 7.023345 5.725124 5.841818 38 H 11.206987 10.976363 8.572862 7.378633 7.373181 39 H 13.433226 12.999190 10.594061 9.473649 9.324855 40 H 12.412904 11.386660 9.261953 8.416078 7.936772 41 H 9.936239 8.986133 6.835883 5.934076 5.485806 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891679 3.178659 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358594 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042545 3.613484 2.649809 22 C 3.097463 4.134103 4.642039 4.571630 3.881652 23 C 4.721927 5.567231 6.298816 6.602574 6.140444 24 C 4.844731 5.579276 6.000369 6.180881 5.787930 25 C 6.109226 6.671946 6.904158 7.109121 6.860875 26 C 7.188796 7.741347 8.087619 8.399737 8.168869 27 C 8.398789 8.849438 9.062666 9.375828 9.234547 28 C 8.675170 9.027053 9.014332 9.239452 9.182017 29 C 7.814297 8.138839 7.978468 8.091716 8.048274 30 C 6.498178 6.920141 6.855304 6.943179 6.804791 31 C 10.044040 10.325528 10.229840 10.459405 10.468131 32 H 5.624442 6.287780 6.981548 6.551001 5.704014 33 H 5.514422 6.119465 5.998735 4.877366 3.860802 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380038 4.355793 3.681812 2.727957 37 H 5.539047 6.326083 7.147843 7.559097 7.142761 38 H 7.240762 7.868302 8.398523 8.772581 8.478671 39 H 9.265828 9.718651 10.004071 10.373751 10.232441 40 H 8.309705 8.546241 8.204844 8.237475 8.268693 41 H 5.939095 6.334916 6.119331 6.073864 5.937212 42 H 4.303685 5.240183 5.250426 4.226597 2.929202 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096658 4.721582 3.025697 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485282 5.516003 4.953155 3.763722 2.421258 30 C 5.124020 4.129924 3.771595 2.484610 1.400184 31 C 8.829334 7.726951 6.624584 5.707197 4.232345 32 H 6.324207 7.341397 9.051950 9.477344 10.910690 33 H 4.998291 6.448931 8.781623 8.594246 9.768836 34 H 2.970098 3.079343 4.282571 4.706843 6.058655 35 H 4.837277 5.239373 6.648687 6.261098 6.979164 36 H 1.085567 2.128806 4.482898 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291630 4.839806 2.726313 2.734085 2.161074 39 H 8.226947 6.869238 5.072843 4.655651 3.406704 40 H 6.948311 6.154774 5.896347 4.634406 3.406192 41 H 4.465008 3.728541 4.034514 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199495 7.340947 43 H 3.075687 4.099444 6.078717 6.108569 7.375720 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927224 13.250782 13.642159 12.773129 11.395624 33 H 11.046000 12.168950 12.156564 11.015744 9.766495 34 H 6.992548 8.273437 8.721562 8.003335 6.670848 35 H 8.112557 8.971635 8.841830 7.823220 6.825712 36 H 6.254497 7.317533 7.301004 6.214589 4.925017 37 H 2.915607 4.249231 5.284291 5.308995 4.310464 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599223 9.712136 9.736586 8.651637 7.385969 43 H 8.464758 9.675948 9.927457 9.023859 7.714105 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120231 5.568088 6.084491 0.000000 35 H 9.972321 8.027468 6.989953 4.185319 0.000000 36 H 8.620001 6.894583 4.867184 3.980560 5.076006 37 H 6.627177 9.741464 9.759454 4.971497 7.439479 38 H 4.588163 11.771709 11.254480 6.884076 8.488890 39 H 2.671707 14.061522 13.147391 9.059967 9.897100 40 H 2.672988 13.255539 11.202650 8.618607 7.984072 41 H 4.603759 10.770570 8.884724 6.262373 6.127538 42 H 11.043854 5.193271 2.569259 4.791074 6.209950 43 H 11.286501 4.795488 3.539419 4.764884 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604187 2.256727 0.000000 39 H 8.317337 4.704449 2.463047 0.000000 40 H 6.537930 6.330774 4.956913 4.297225 0.000000 41 H 4.120637 4.780241 4.292873 4.957262 2.486895 42 H 2.494096 7.490629 8.827298 10.679397 8.919871 43 H 3.224978 6.962233 8.493997 10.543549 9.465103 41 42 43 41 H 0.000000 42 H 6.569525 0.000000 43 H 7.090015 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345606640 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000019 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2158 427. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3263 348. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001877 -0.000000465 0.000000136 2 9 -0.000000663 -0.000002786 0.000000394 3 9 -0.000002057 0.000001245 -0.000000285 4 8 0.000001321 0.000000633 -0.000000017 5 1 0.000001412 0.000000782 -0.000000049 6 7 -0.000000558 0.000002291 -0.000000387 7 7 0.000000788 0.000001666 -0.000000195 8 7 -0.000000116 0.000002065 -0.000000397 9 7 0.000000198 -0.000000079 0.000000026 10 7 -0.000000386 -0.000001644 0.000000221 11 6 0.000000385 0.000001707 -0.000000201 12 6 -0.000000816 0.000002488 -0.000000349 13 6 0.000000084 0.000002114 -0.000000354 14 6 0.000000304 0.000001013 -0.000000162 15 6 -0.000000666 0.000000130 -0.000000063 16 6 -0.000000261 -0.000000964 0.000000111 17 6 -0.000000950 -0.000001790 0.000000230 18 6 -0.000002184 -0.000001667 0.000000138 19 6 -0.000002387 -0.000000499 -0.000000072 20 6 -0.000001675 0.000000254 -0.000000129 21 6 -0.000000119 0.000000690 -0.000000085 22 6 0.000000571 0.000000102 0.000000055 23 6 0.000001888 -0.000000875 0.000000257 24 6 0.000000978 -0.000000543 0.000000103 25 6 0.000000702 -0.000000799 0.000000105 26 6 0.000001376 -0.000001267 0.000000326 27 6 0.000001145 -0.000001368 0.000000311 28 6 0.000000121 -0.000001242 0.000000204 29 6 -0.000000644 -0.000000870 0.000000155 30 6 -0.000000333 -0.000000545 0.000000113 31 6 -0.000000144 -0.000001499 0.000000124 32 1 0.000000859 0.000001455 -0.000000188 33 1 -0.000001557 0.000002872 -0.000000527 34 1 0.000000617 -0.000001181 0.000000213 35 1 -0.000002587 -0.000002216 0.000000203 36 1 -0.000000663 0.000001216 -0.000000212 37 1 0.000002556 -0.000001366 0.000000349 38 1 0.000002216 -0.000001462 0.000000311 39 1 0.000001733 -0.000001814 0.000000328 40 1 -0.000001415 -0.000000637 0.000000013 41 1 -0.000000918 -0.000000249 -0.000000002 42 1 -0.000000728 0.000002443 -0.000000400 43 1 0.000000697 0.000002664 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002872 RMS 0.000001135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000052 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 78 92 DE= -1.14D-11 DEPred=-4.31D-11 R= 2.64D-01 Trust test= 2.64D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00222 0.00280 0.00948 0.01005 Eigenvalues --- 0.01294 0.01643 0.01654 0.01708 0.01815 Eigenvalues --- 0.01872 0.01911 0.02000 0.02072 0.02097 Eigenvalues --- 0.02138 0.02148 0.02164 0.02189 0.02204 Eigenvalues --- 0.02214 0.02256 0.02287 0.02380 0.02479 Eigenvalues --- 0.02532 0.02551 0.02625 0.02664 0.03345 Eigenvalues --- 0.03425 0.03800 0.04681 0.05400 0.05797 Eigenvalues --- 0.05953 0.06157 0.06567 0.07265 0.07474 Eigenvalues --- 0.08244 0.08742 0.09214 0.10262 0.12249 Eigenvalues --- 0.13246 0.14381 0.15408 0.15820 0.15978 Eigenvalues --- 0.16003 0.16011 0.16029 0.16051 0.16120 Eigenvalues --- 0.16171 0.17285 0.18297 0.20389 0.21457 Eigenvalues --- 0.21997 0.22254 0.22602 0.23007 0.23795 Eigenvalues --- 0.23912 0.24268 0.24491 0.24629 0.25028 Eigenvalues --- 0.25243 0.25428 0.25992 0.26844 0.28656 Eigenvalues --- 0.29218 0.29896 0.30506 0.31418 0.33067 Eigenvalues --- 0.33420 0.33588 0.34329 0.34733 0.34985 Eigenvalues --- 0.35111 0.35214 0.35294 0.35391 0.35441 Eigenvalues --- 0.35493 0.35552 0.35644 0.35913 0.35963 Eigenvalues --- 0.36151 0.37037 0.37817 0.40429 0.42478 Eigenvalues --- 0.42652 0.43561 0.45745 0.45878 0.46187 Eigenvalues --- 0.46773 0.48085 0.48553 0.48921 0.49989 Eigenvalues --- 0.50873 0.51412 0.51981 0.52898 0.53954 Eigenvalues --- 0.55233 0.56001 0.57029 0.59613 0.61560 Eigenvalues --- 0.64459 0.67985 1.29806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-7.59351677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64345 0.35655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 -0.00000 0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 -0.00000 0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 0.00000 0.00000 2.74751 R13 2.45626 -0.00000 -0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 -0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 -0.00000 0.00000 0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 -0.00000 0.00000 -0.00000 2.93485 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 -0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 0.00000 2.75344 R29 2.53473 0.00000 -0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 -0.00000 -0.00000 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3.08565 D55 -2.44255 0.00000 0.00000 0.00000 0.00000 -2.44255 D56 0.53889 -0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 0.00000 0.00000 0.00000 0.00000 1.27786 D58 -2.02389 -0.00000 0.00000 0.00000 0.00000 -2.02388 D59 -0.19088 -0.00000 0.00000 -0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 -0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 -0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 -0.00000 0.00000 0.00000 0.51686 D70 -2.40518 0.00000 -0.00000 0.00000 0.00000 -2.40518 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 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-0.00000 0.01859 D91 0.00753 0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 -0.00000 -0.00000 -3.12368 D93 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.111258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578328 5.333674 7.261300 2 9 0 -1.127521 7.968439 3.817412 3 9 0 3.875566 9.622284 3.827610 4 8 0 3.099158 5.642122 4.899180 5 1 0 3.278964 5.389134 3.971799 6 7 0 5.299215 7.394287 0.962002 7 7 0 4.424377 5.993431 2.492943 8 7 0 4.969131 7.070870 3.098483 9 7 0 2.035435 7.549767 8.474667 10 7 0 -0.329103 9.373859 15.482045 11 6 0 4.644352 6.235765 1.212880 12 6 0 5.481510 7.894433 2.169877 13 6 0 4.924532 7.192409 4.546627 14 6 0 3.516942 6.947940 5.055011 15 6 0 2.405362 8.022703 4.909234 16 6 0 1.045692 7.535065 4.562279 17 6 0 0.101540 8.395012 4.137214 18 6 0 0.338419 9.827044 4.264436 19 6 0 1.627510 10.192306 4.201383 20 6 0 2.655277 9.363440 4.345392 21 6 0 3.040039 7.600903 6.286246 22 6 0 2.257436 6.937834 7.349620 23 6 0 0.953183 5.546240 8.843937 24 6 0 1.296779 6.773814 9.340235 25 6 0 0.946971 7.315624 10.666763 26 6 0 0.339267 6.516346 11.643374 27 6 0 0.007391 7.041422 12.882005 28 6 0 0.286487 8.384019 13.162364 29 6 0 0.898692 9.190798 12.197738 30 6 0 1.225272 8.656061 10.960520 31 6 0 -0.054510 8.932876 14.447541 32 1 0 4.320349 5.552480 0.441559 33 1 0 5.958821 8.830801 2.419596 34 1 0 0.815539 6.482147 4.667151 35 1 0 -0.478157 10.461976 4.602264 36 1 0 3.661858 8.394640 6.688462 37 1 0 0.371228 4.765997 9.311847 38 1 0 0.130267 5.471108 11.442003 39 1 0 -0.461942 6.420101 13.636382 40 1 0 1.113152 10.229590 12.422704 41 1 0 1.699579 9.270381 10.204446 42 1 0 5.293341 8.179801 4.814263 43 1 0 5.569275 6.427059 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111161 0.000000 3 F 5.954804 5.269363 0.000000 4 O 2.826247 4.944369 4.194372 0.000000 5 H 3.703519 5.108204 4.277415 0.977941 0.000000 6 N 7.600807 7.055916 3.899033 4.838564 4.142575 7 N 5.592182 6.039738 3.905265 2.769404 1.965747 8 N 5.643088 6.204164 2.870056 2.963214 2.539209 9 N 2.567542 5.645316 5.410780 4.189835 5.146894 10 N 9.356390 11.776092 12.392207 11.733536 12.703619 11 C 6.840880 6.565078 4.346993 4.040896 3.192601 12 C 6.907597 6.811691 2.883158 4.265865 3.791392 13 C 4.692699 6.145024 2.742554 2.420677 2.508012 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928762 16 C 3.523427 2.337839 3.592271 2.813087 3.152965 17 C 4.616557 1.339712 3.980619 4.140617 4.377063 18 C 5.541565 2.408988 3.569895 5.053528 5.331743 19 C 5.742109 3.561350 2.349125 4.832892 5.084335 20 C 5.089336 4.066245 1.350631 3.788392 4.040255 21 C 2.868389 4.857857 3.290740 2.400890 3.210245 22 C 1.744223 4.999657 4.714782 2.896898 3.853785 23 C 1.714856 5.955026 7.093518 4.491716 5.401080 24 C 2.544650 6.148653 6.719595 4.924659 5.887827 25 C 3.990478 7.186327 7.789183 6.379462 7.346571 26 C 4.704950 8.093560 9.123509 7.339306 8.292496 27 C 6.080836 9.182278 10.178688 8.674247 9.634574 28 C 6.767275 9.460457 10.077322 9.149280 10.118831 29 C 6.301407 8.708017 8.894212 8.408573 9.369334 30 C 4.984689 7.551983 7.670465 7.023896 7.983275 31 C 8.201371 10.727588 11.344766 10.580448 11.550382 32 H 7.353599 6.849272 5.312859 4.622740 3.684258 33 H 7.406801 7.274187 2.636076 4.949110 4.629907 34 H 2.937762 2.589710 4.464197 2.444258 2.783281 35 H 6.131809 2.693584 4.501120 6.009687 6.344065 36 H 3.746832 5.600243 3.120457 3.330844 4.069390 37 H 2.446241 6.533812 8.120392 5.261257 6.112229 38 H 4.426517 8.121150 9.446613 7.186939 8.107093 39 H 6.781202 9.962556 11.192853 9.467068 10.414482 40 H 7.129269 9.175210 9.048502 9.032856 9.976901 41 H 4.916754 7.105051 6.747058 6.577912 7.510288 42 H 5.281074 6.501219 2.250406 3.355811 3.543343 43 H 4.721239 6.970917 3.798038 2.593363 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143230 0.000000 10 N 15.698035 14.238666 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433468 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430086 1.453920 4.889180 12.326507 14 C 4.486473 2.880749 2.439665 3.775064 11.375420 15 C 4.934565 3.746041 3.279896 3.615636 11.003965 16 C 5.574430 4.251388 4.213259 4.035664 11.158517 17 C 6.172459 5.211347 5.150316 4.823679 11.395121 18 C 6.436914 5.876208 5.513568 5.078572 11.246587 19 C 5.639496 5.326516 4.703847 5.040870 11.478307 20 C 4.723907 4.232994 3.487775 4.552419 11.529600 21 C 5.787412 4.346205 3.763531 2.408533 9.952749 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188480 7.251503 7.173743 2.306892 7.769131 24 C 9.305873 7.568109 7.248026 1.377289 6.864805 25 C 10.636287 8.980639 8.574179 2.458631 5.389957 26 C 11.809469 10.034537 9.734388 3.739739 4.831925 27 C 13.046623 11.337577 10.969824 4.878115 3.509088 28 C 13.227087 11.690748 11.177353 5.072406 2.596084 29 C 12.199747 10.809100 10.191125 4.224503 3.511077 30 C 10.870117 9.435238 8.851041 2.838964 4.834822 31 C 14.590730 13.100121 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199893 33 H 2.150171 3.226541 2.130195 7.327884 14.507256 34 H 5.887570 4.241431 4.478800 4.138252 11.253183 35 H 7.486004 6.960745 6.590441 5.458444 10.935074 36 H 6.039370 4.893834 4.043424 2.559217 9.706376 37 H 10.045540 8.026958 8.065919 3.349602 7.732671 38 H 11.842595 9.939712 9.776921 4.093357 5.635994 39 H 13.956356 12.175154 11.872968 5.844343 3.485513 40 H 12.526362 11.292006 10.572946 4.859944 3.488831 41 H 10.094547 8.810800 8.125425 2.462813 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117724 43 H 4.149553 2.779418 2.084640 5.089587 12.393350 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676457 4.121069 2.677142 1.553053 0.000000 16 C 5.084979 5.052644 3.893978 2.587388 1.485555 17 C 5.818180 5.750224 4.987497 3.821170 2.458094 18 C 6.383598 5.879927 5.296542 4.360877 2.818451 19 C 5.804024 4.925500 4.470898 3.850265 2.411076 20 C 4.852978 3.857258 3.146965 2.660951 1.475788 21 C 5.493310 4.794938 2.597009 1.473003 1.573814 22 C 6.621921 6.175716 3.877497 2.617573 2.674753 23 C 8.504893 8.400168 6.078516 4.784724 4.870686 24 C 8.806227 8.377457 6.026151 4.829347 4.735235 25 C 10.208458 9.648530 7.300154 6.183180 5.981305 26 C 11.287501 10.866873 8.476175 7.327375 7.203228 27 C 12.582486 12.059987 9.678822 8.578317 8.383212 28 C 12.899463 12.168102 9.857095 8.844622 8.528442 29 C 11.976197 11.101386 8.873582 7.931217 7.533710 30 C 10.609637 9.796480 7.547504 6.560828 6.197726 31 C 14.300698 13.508031 11.218208 10.242796 9.892355 32 H 1.080182 3.133708 4.461612 4.886380 5.452458 33 H 3.149318 1.080264 2.877211 4.056273 4.413433 34 H 5.162606 5.477428 4.171670 2.768570 2.226983 35 H 7.455795 6.930109 6.315237 5.339873 3.789323 36 H 5.967246 4.896830 2.761732 2.186802 2.209699 37 H 9.274323 9.322544 7.023345 5.725125 5.841818 38 H 11.206989 10.976366 8.572868 7.378636 7.373178 39 H 13.433228 12.999192 10.594065 9.473651 9.324852 40 H 12.412903 11.386657 9.261948 8.416076 7.936774 41 H 9.936238 8.986130 6.835876 5.934073 5.485809 42 H 4.143720 2.666386 1.087470 2.175094 2.893807 43 H 3.891679 3.178658 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739117 2.364173 1.328181 0.000000 21 C 2.637009 3.726086 4.042544 3.613483 2.649809 22 C 3.097463 4.134102 4.642038 4.571629 3.881652 23 C 4.721926 5.567229 6.298814 6.602572 6.140444 24 C 4.844730 5.579274 6.000367 6.180880 5.787930 25 C 6.109225 6.671944 6.904156 7.109120 6.860874 26 C 7.188792 7.741339 8.087611 8.399731 8.168867 27 C 8.398785 8.849431 9.062658 9.375823 9.234545 28 C 8.675170 9.027051 9.014330 9.239450 9.182016 29 C 7.814301 8.138843 7.978471 8.091718 8.048275 30 C 6.498182 6.920146 6.855308 6.943182 6.804793 31 C 10.044040 10.325526 10.229837 10.459404 10.468130 32 H 5.624443 6.287782 6.981551 6.551003 5.704015 33 H 5.514423 6.119466 5.998737 4.877367 3.860802 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380037 4.355792 3.681811 2.727957 37 H 5.539047 6.326081 7.147841 7.559095 7.142761 38 H 7.240754 7.868289 8.398510 8.772573 8.478668 39 H 9.265822 9.718640 10.004060 10.373743 10.232438 40 H 8.309711 8.546249 8.204852 8.237480 8.268696 41 H 5.939103 6.334927 6.119343 6.073871 5.937216 42 H 4.303685 5.240182 5.250426 4.226596 2.929202 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096659 4.721583 3.025697 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778660 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485281 5.516003 4.953156 3.763723 2.421258 30 C 5.124019 4.129923 3.771596 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232346 32 H 6.324207 7.341397 9.051950 9.477345 10.910690 33 H 4.998291 6.448931 8.781623 8.594247 9.768837 34 H 2.970098 3.079343 4.282571 4.706843 6.058655 35 H 4.837276 5.239371 6.648683 6.261094 6.979160 36 H 1.085567 2.128806 4.482898 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291632 4.839807 2.726313 2.734085 2.161074 39 H 8.226948 6.869239 5.072843 4.655651 3.406704 40 H 6.948309 6.154773 5.896349 4.634406 3.406192 41 H 4.465006 3.728540 4.034515 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199495 7.340947 43 H 3.075687 4.099444 6.078717 6.108569 7.375720 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250783 13.642160 12.773129 11.395624 33 H 11.046002 12.168952 12.156564 11.015742 9.766493 34 H 6.992545 8.273434 8.721562 8.003339 6.670852 35 H 8.112546 8.971625 8.841826 7.823224 6.825717 36 H 6.254499 7.317534 7.301003 6.214586 4.925015 37 H 2.915606 4.249231 5.284292 5.308997 4.310465 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599226 9.712139 9.736585 8.651634 7.385965 43 H 8.464763 9.675952 9.927456 9.023854 7.714099 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120231 5.568088 6.084491 0.000000 35 H 9.972317 8.027470 6.989954 4.185319 0.000000 36 H 8.620000 6.894583 4.867185 3.980560 5.076005 37 H 6.627178 9.741464 9.759455 4.971497 7.439476 38 H 4.588163 11.771710 11.254484 6.884069 8.488873 39 H 2.671707 14.061523 13.147393 9.059962 9.897086 40 H 2.672988 13.255538 11.202646 8.618613 7.984081 41 H 4.603758 10.770570 8.884721 6.262381 6.127551 42 H 11.043853 5.193271 2.569259 4.791073 6.209949 43 H 11.286500 4.795488 3.539418 4.764884 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604190 2.256725 0.000000 39 H 8.317339 4.704448 2.463047 0.000000 40 H 6.537926 6.330776 4.956913 4.297224 0.000000 41 H 4.120632 4.780243 4.292873 4.957262 2.486895 42 H 2.494096 7.490629 8.827304 10.679402 8.919865 43 H 3.224978 6.962233 8.494006 10.543556 9.465095 41 42 43 41 H 0.000000 42 H 6.569518 0.000000 43 H 7.090005 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345595333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000008 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2291 1540. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2544 1765. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001853 -0.000000443 0.000000163 2 9 -0.000000683 -0.000002786 0.000000379 3 9 -0.000001980 0.000001248 -0.000000297 4 8 0.000001321 0.000000666 -0.000000017 5 1 0.000001407 0.000000767 -0.000000059 6 7 -0.000000579 0.000002251 -0.000000369 7 7 0.000000745 0.000001628 -0.000000191 8 7 -0.000000074 0.000002093 -0.000000298 9 7 0.000000230 -0.000000019 0.000000065 10 7 -0.000000399 -0.000001637 0.000000237 11 6 0.000000412 0.000001787 -0.000000277 12 6 -0.000000806 0.000002466 -0.000000445 13 6 0.000000040 0.000002124 -0.000000303 14 6 0.000000329 0.000001019 -0.000000115 15 6 -0.000000627 0.000000090 -0.000000052 16 6 -0.000000211 -0.000001020 0.000000154 17 6 -0.000001011 -0.000001732 0.000000204 18 6 -0.000002142 -0.000001613 0.000000123 19 6 -0.000002446 -0.000000527 -0.000000052 20 6 -0.000001743 0.000000277 -0.000000119 21 6 -0.000000074 0.000000686 -0.000000128 22 6 0.000000569 0.000000062 -0.000000002 23 6 0.000001866 -0.000000880 0.000000256 24 6 0.000000953 -0.000000608 0.000000140 25 6 0.000000672 -0.000000833 0.000000166 26 6 0.000001485 -0.000001279 0.000000254 27 6 0.000001201 -0.000001547 0.000000275 28 6 0.000000120 -0.000001246 0.000000183 29 6 -0.000000661 -0.000000753 0.000000026 30 6 -0.000000395 -0.000000581 0.000000036 31 6 -0.000000173 -0.000001435 0.000000268 32 1 0.000000851 0.000001463 -0.000000165 33 1 -0.000001549 0.000002860 -0.000000514 34 1 0.000000617 -0.000001183 0.000000218 35 1 -0.000002588 -0.000002229 0.000000194 36 1 -0.000000681 0.000001197 -0.000000226 37 1 0.000002575 -0.000001329 0.000000331 38 1 0.000002299 -0.000001435 0.000000353 39 1 0.000001791 -0.000001844 0.000000396 40 1 -0.000001489 -0.000000583 0.000000005 41 1 -0.000000994 -0.000000227 -0.000000021 42 1 -0.000000732 0.000002424 -0.000000412 43 1 0.000000699 0.000002662 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002860 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 0.000000246 RMS 0.000000047 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 78 93 DE= -2.41D-11 DEPred=-1.11D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00062 0.00237 0.00355 0.00763 0.01048 Eigenvalues --- 0.01276 0.01626 0.01670 0.01692 0.01816 Eigenvalues --- 0.01890 0.01922 0.02002 0.02063 0.02094 Eigenvalues --- 0.02138 0.02147 0.02164 0.02189 0.02203 Eigenvalues --- 0.02213 0.02251 0.02293 0.02374 0.02478 Eigenvalues --- 0.02514 0.02546 0.02609 0.02646 0.03212 Eigenvalues --- 0.03352 0.03773 0.04560 0.05442 0.05787 Eigenvalues --- 0.06008 0.06173 0.06557 0.07254 0.07550 Eigenvalues --- 0.08243 0.08661 0.09216 0.10113 0.12160 Eigenvalues --- 0.13166 0.14521 0.15267 0.15815 0.15959 Eigenvalues --- 0.16003 0.16009 0.16016 0.16028 0.16148 Eigenvalues --- 0.16173 0.17279 0.18324 0.20403 0.21478 Eigenvalues --- 0.21999 0.22206 0.22586 0.22979 0.23769 Eigenvalues --- 0.23890 0.24263 0.24493 0.24695 0.24959 Eigenvalues --- 0.25111 0.25449 0.25987 0.27225 0.28664 Eigenvalues --- 0.29127 0.29828 0.30769 0.31285 0.32330 Eigenvalues --- 0.33337 0.33432 0.34288 0.34684 0.34913 Eigenvalues --- 0.35098 0.35197 0.35298 0.35393 0.35440 Eigenvalues --- 0.35480 0.35544 0.35648 0.35900 0.35956 Eigenvalues --- 0.36144 0.36824 0.37735 0.40170 0.42384 Eigenvalues --- 0.42509 0.43434 0.45777 0.45996 0.46361 Eigenvalues --- 0.47001 0.48143 0.48601 0.49190 0.49428 Eigenvalues --- 0.50955 0.51250 0.51807 0.52824 0.53950 Eigenvalues --- 0.55097 0.55858 0.57047 0.59587 0.61227 Eigenvalues --- 0.64373 0.67462 1.29703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.66256790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51216 0.48784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 0.00000 2.49678 R11 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 -0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 -0.00000 0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 -0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 R31 2.50990 0.00000 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-0.00000 0.00000 0.01859 D91 0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 -0.00000 0.00000 -3.12367 D93 3.13488 -0.00000 -0.00000 0.00000 0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.803272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578324 5.333676 7.261299 2 9 0 -1.127520 7.968441 3.817407 3 9 0 3.875568 9.622284 3.827612 4 8 0 3.099156 5.642122 4.899180 5 1 0 3.278963 5.389134 3.971800 6 7 0 5.299216 7.394285 0.962003 7 7 0 4.424378 5.993430 2.492945 8 7 0 4.969131 7.070869 3.098484 9 7 0 2.035434 7.549768 8.474667 10 7 0 -0.329099 9.373856 15.482048 11 6 0 4.644353 6.235763 1.212882 12 6 0 5.481510 7.894432 2.169879 13 6 0 4.924532 7.192408 4.546628 14 6 0 3.516941 6.947940 5.055011 15 6 0 2.405362 8.022704 4.909234 16 6 0 1.045691 7.535067 4.562277 17 6 0 0.101541 8.395014 4.137211 18 6 0 0.338421 9.827046 4.264431 19 6 0 1.627512 10.192307 4.201380 20 6 0 2.655278 9.363440 4.345391 21 6 0 3.040037 7.600904 6.286246 22 6 0 2.257433 6.937835 7.349619 23 6 0 0.953180 5.546242 8.843937 24 6 0 1.296777 6.773815 9.340235 25 6 0 0.946970 7.315624 10.666764 26 6 0 0.339272 6.516344 11.643376 27 6 0 0.007397 7.041419 12.882007 28 6 0 0.286489 8.384017 13.162365 29 6 0 0.898688 9.190798 12.197738 30 6 0 1.225267 8.656062 10.960519 31 6 0 -0.054507 8.932873 14.447543 32 1 0 4.320351 5.552477 0.441561 33 1 0 5.958821 8.830800 2.419597 34 1 0 0.815537 6.482149 4.667150 35 1 0 -0.478156 10.461978 4.602258 36 1 0 3.661856 8.394641 6.688462 37 1 0 0.371223 4.765999 9.311846 38 1 0 0.130276 5.471105 11.442006 39 1 0 -0.461931 6.420097 13.636386 40 1 0 1.113145 10.229591 12.422703 41 1 0 1.699570 9.270383 10.204444 42 1 0 5.293341 8.179800 4.814264 43 1 0 5.569274 6.427058 4.988209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111161 0.000000 3 F 5.954804 5.269363 0.000000 4 O 2.826246 4.944368 4.194372 0.000000 5 H 3.703519 5.108204 4.277415 0.977941 0.000000 6 N 7.600807 7.055913 3.899033 4.838564 4.142575 7 N 5.592181 6.039738 3.905267 2.769404 1.965747 8 N 5.643088 6.204163 2.870056 2.963213 2.539209 9 N 2.567542 5.645319 5.410780 4.189835 5.146893 10 N 9.356390 11.776099 12.392208 11.733535 12.703619 11 C 6.840880 6.565077 4.346995 4.040896 3.192601 12 C 6.907596 6.811689 2.883158 4.265864 3.791391 13 C 4.692699 6.145024 2.742554 2.420677 2.508011 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928762 16 C 3.523427 2.337839 3.592271 2.813087 3.152966 17 C 4.616557 1.339712 3.980619 4.140617 4.377064 18 C 5.541565 2.408988 3.569895 5.053528 5.331743 19 C 5.742109 3.561350 2.349125 4.832892 5.084335 20 C 5.089336 4.066245 1.350631 3.788392 4.040255 21 C 2.868389 4.857857 3.290740 2.400890 3.210245 22 C 1.744223 4.999658 4.714781 2.896898 3.853785 23 C 1.714856 5.955028 7.093517 4.491715 5.401080 24 C 2.544650 6.148656 6.719594 4.924658 5.887826 25 C 3.990478 7.186332 7.789182 6.379461 7.346570 26 C 4.704950 8.093568 9.123509 7.339305 8.292494 27 C 6.080836 9.182287 10.178688 8.674245 9.634573 28 C 6.767275 9.460464 10.077322 9.149279 10.118830 29 C 6.301407 8.708021 8.894212 8.408573 9.369334 30 C 4.984689 7.551985 7.670465 7.023896 7.983275 31 C 8.201370 10.727595 11.344767 10.580447 11.550382 32 H 7.353598 6.849271 5.312861 4.622740 3.684258 33 H 7.406801 7.274184 2.636075 4.949109 4.629907 34 H 2.937761 2.589710 4.464197 2.444258 2.783282 35 H 6.131810 2.693583 4.501120 6.009687 6.344066 36 H 3.746832 5.600243 3.120455 3.330843 4.069389 37 H 2.446241 6.533814 8.120391 5.261257 6.112229 38 H 4.426516 8.121160 9.446613 7.186937 8.107091 39 H 6.781202 9.962567 11.192853 9.467067 10.414481 40 H 7.129268 9.175211 9.048503 9.032857 9.976901 41 H 4.916754 7.105050 6.747058 6.577913 7.510288 42 H 5.281074 6.501219 2.250405 3.355811 3.543343 43 H 4.721239 6.970917 3.798038 2.593363 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143229 0.000000 10 N 15.698036 14.238666 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433468 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430086 1.453920 4.889180 12.326506 14 C 4.486473 2.880749 2.439665 3.775063 11.375420 15 C 4.934565 3.746042 3.279896 3.615637 11.003967 16 C 5.574429 4.251388 4.213259 4.035666 11.158521 17 C 6.172457 5.211347 5.150316 4.823682 11.395127 18 C 6.436913 5.876208 5.513567 5.078575 11.246594 19 C 5.639495 5.326517 4.703847 5.040872 11.478312 20 C 4.723907 4.232994 3.487775 4.552420 11.529602 21 C 5.787412 4.346206 3.763531 2.408533 9.952749 22 C 7.089600 5.401374 5.044121 1.299799 8.874725 23 C 9.188480 7.251502 7.173742 2.306892 7.769131 24 C 9.305872 7.568109 7.248026 1.377289 6.864805 25 C 10.636287 8.980639 8.574179 2.458631 5.389957 26 C 11.809468 10.034536 9.734386 3.739739 4.831925 27 C 13.046623 11.337576 10.969823 4.878115 3.509088 28 C 13.227087 11.690747 11.177353 5.072406 2.596084 29 C 12.199747 10.809101 10.191125 4.224504 3.511077 30 C 10.870117 9.435239 8.851042 2.838964 4.834822 31 C 14.590730 13.100121 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199894 33 H 2.150171 3.226541 2.130195 7.327883 14.507255 34 H 5.887570 4.241432 4.478800 4.138253 11.253185 35 H 7.486002 6.960745 6.590440 5.458448 10.935084 36 H 6.039370 4.893835 4.043424 2.559216 9.706376 37 H 10.045540 8.026958 8.065919 3.349602 7.732670 38 H 11.842593 9.939710 9.776918 4.093357 5.635994 39 H 13.956355 12.175153 11.872966 5.844342 3.485513 40 H 12.526364 11.292007 10.572947 4.859944 3.488831 41 H 10.094548 8.810802 8.125427 2.462814 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117723 43 H 4.149553 2.779418 2.084640 5.089587 12.393348 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676457 4.121069 2.677142 1.553053 0.000000 16 C 5.084978 5.052643 3.893978 2.587388 1.485555 17 C 5.818179 5.750222 4.987497 3.821170 2.458094 18 C 6.383598 5.879925 5.296542 4.360878 2.818451 19 C 5.804024 4.925498 4.470898 3.850265 2.411076 20 C 4.852978 3.857257 3.146965 2.660951 1.475788 21 C 5.493310 4.794937 2.597009 1.473003 1.573814 22 C 6.621921 6.175715 3.877497 2.617573 2.674753 23 C 8.504892 8.400168 6.078516 4.784724 4.870686 24 C 8.806227 8.377457 6.026150 4.829347 4.735235 25 C 10.208458 9.648530 7.300153 6.183179 5.981306 26 C 11.287500 10.866871 8.476172 7.327374 7.203230 27 C 12.582485 12.059985 9.678820 8.578316 8.383214 28 C 12.899463 12.168102 9.857094 8.844622 8.528444 29 C 11.976197 11.101387 8.873582 7.931217 7.533711 30 C 10.609638 9.796481 7.547505 6.560828 6.197727 31 C 14.300698 13.508031 11.218207 10.242796 9.892357 32 H 1.080182 3.133707 4.461612 4.886380 5.452458 33 H 3.149318 1.080264 2.877211 4.056272 4.413432 34 H 5.162606 5.477427 4.171670 2.768570 2.226983 35 H 7.455794 6.930107 6.315237 5.339874 3.789324 36 H 5.967246 4.896830 2.761732 2.186802 2.209699 37 H 9.274323 9.322543 7.023345 5.725124 5.841818 38 H 11.206988 10.976364 8.572865 7.378634 7.373180 39 H 13.433227 12.999191 10.594062 9.473650 9.324854 40 H 12.412904 11.386658 9.261949 8.416077 7.936775 41 H 9.936240 8.986131 6.835879 5.934074 5.485809 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891679 3.178659 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042545 3.613483 2.649809 22 C 3.097463 4.134103 4.642039 4.571630 3.881652 23 C 4.721927 5.567231 6.298816 6.602574 6.140444 24 C 4.844732 5.579277 6.000370 6.180882 5.787931 25 C 6.109227 6.671948 6.904160 7.109123 6.860876 26 C 7.188796 7.741346 8.087618 8.399736 8.168869 27 C 8.398789 8.849438 9.062666 9.375829 9.234548 28 C 8.675173 9.027056 9.014336 9.239454 9.182018 29 C 7.814302 8.138846 7.978475 8.091721 8.048277 30 C 6.498182 6.920147 6.855311 6.943184 6.804794 31 C 10.044043 10.325532 10.229844 10.459409 10.468133 32 H 5.624443 6.287782 6.981550 6.551003 5.704016 33 H 5.514421 6.119464 5.998734 4.877365 3.860801 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355793 3.681812 2.727957 37 H 5.539047 6.326083 7.147843 7.559097 7.142761 38 H 7.240759 7.868297 8.398519 8.772578 8.478670 39 H 9.265827 9.718649 10.004069 10.373750 10.232441 40 H 8.309711 8.546250 8.204854 8.237482 8.268697 41 H 5.939102 6.334926 6.119342 6.073871 5.937216 42 H 4.303685 5.240182 5.250426 4.226597 2.929202 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096659 4.721583 3.025697 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485282 5.516003 4.953155 3.763722 2.421258 30 C 5.124020 4.129923 3.771596 2.484610 1.400184 31 C 8.829333 7.726951 6.624584 5.707197 4.232345 32 H 6.324207 7.341397 9.051950 9.477345 10.910690 33 H 4.998291 6.448930 8.781623 8.594246 9.768836 34 H 2.970098 3.079343 4.282571 4.706844 6.058657 35 H 4.837277 5.239373 6.648687 6.261099 6.979167 36 H 1.085567 2.128806 4.482898 3.905455 4.935764 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291631 4.839806 2.726313 2.734085 2.161074 39 H 8.226947 6.869238 5.072843 4.655651 3.406704 40 H 6.948310 6.154773 5.896348 4.634406 3.406192 41 H 4.465007 3.728541 4.034515 2.672443 2.145048 42 H 2.753040 4.145749 6.481581 6.199494 7.340946 43 H 3.075687 4.099444 6.078717 6.108568 7.375719 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250782 13.642160 12.773130 11.395624 33 H 11.046000 12.168951 12.156563 11.015742 9.766494 34 H 6.992548 8.273437 8.721564 8.003340 6.670852 35 H 8.112556 8.971635 8.841835 7.823229 6.825721 36 H 6.254498 7.317533 7.301003 6.214587 4.925016 37 H 2.915606 4.249231 5.284292 5.308996 4.310464 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599224 9.712137 9.736584 8.651635 7.385966 43 H 8.464759 9.675948 9.927454 9.023854 7.714100 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120234 5.568088 6.084490 0.000000 35 H 9.972326 8.027470 6.989952 4.185319 0.000000 36 H 8.620000 6.894583 4.867184 3.980560 5.076006 37 H 6.627177 9.741464 9.759454 4.971497 7.439479 38 H 4.588163 11.771709 11.254481 6.884073 8.488885 39 H 2.671707 14.061522 13.147391 9.059966 9.897098 40 H 2.672988 13.255539 11.202648 8.618613 7.984084 41 H 4.603759 10.770571 8.884722 6.262379 6.127551 42 H 11.043852 5.193271 2.569259 4.791074 6.209949 43 H 11.286498 4.795488 3.539419 4.764884 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604188 2.256726 0.000000 39 H 8.317337 4.704448 2.463047 0.000000 40 H 6.537927 6.330775 4.956913 4.297225 0.000000 41 H 4.120634 4.780242 4.292873 4.957262 2.486895 42 H 2.494096 7.490629 8.827300 10.679399 8.919867 43 H 3.224978 6.962233 8.494000 10.543551 9.465096 41 42 43 41 H 0.000000 42 H 6.569521 0.000000 43 H 7.090008 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344935716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000006 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2720 1745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3294 2691. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 2 cycles NFock= 2 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 0.000001864 -0.000000456 0.000000181 2 9 -0.000000678 -0.000002786 0.000000394 3 9 -0.000001991 0.000001249 -0.000000313 4 8 0.000001325 0.000000654 -0.000000024 5 1 0.000001403 0.000000772 -0.000000067 6 7 -0.000000592 0.000002231 -0.000000335 7 7 0.000000726 0.000001620 -0.000000220 8 7 -0.000000064 0.000002106 -0.000000271 9 7 0.000000219 -0.000000040 0.000000054 10 7 -0.000000401 -0.000001631 0.000000214 11 6 0.000000406 0.000001783 -0.000000301 12 6 -0.000000787 0.000002475 -0.000000464 13 6 0.000000043 0.000002119 -0.000000307 14 6 0.000000319 0.000001027 -0.000000137 15 6 -0.000000636 0.000000071 -0.000000027 16 6 -0.000000221 -0.000001005 0.000000124 17 6 -0.000001002 -0.000001767 0.000000198 18 6 -0.000002111 -0.000001588 0.000000147 19 6 -0.000002439 -0.000000567 -0.000000054 20 6 -0.000001753 0.000000323 -0.000000141 21 6 -0.000000097 0.000000695 -0.000000125 22 6 0.000000582 0.000000076 -0.000000007 23 6 0.000001882 -0.000000870 0.000000258 24 6 0.000000933 -0.000000605 0.000000149 25 6 0.000000677 -0.000000829 0.000000163 26 6 0.000001462 -0.000001250 0.000000217 27 6 0.000001139 -0.000001614 0.000000232 28 6 0.000000135 -0.000001264 0.000000127 29 6 -0.000000579 -0.000000725 -0.000000015 30 6 -0.000000359 -0.000000630 0.000000044 31 6 -0.000000211 -0.000001387 0.000000417 32 1 0.000000849 0.000001464 -0.000000165 33 1 -0.000001545 0.000002867 -0.000000507 34 1 0.000000616 -0.000001191 0.000000213 35 1 -0.000002592 -0.000002227 0.000000214 36 1 -0.000000667 0.000001213 -0.000000213 37 1 0.000002573 -0.000001335 0.000000333 38 1 0.000002255 -0.000001430 0.000000347 39 1 0.000001741 -0.000001829 0.000000401 40 1 -0.000001455 -0.000000582 0.000000037 41 1 -0.000000951 -0.000000229 -0.000000004 42 1 -0.000000728 0.000002440 -0.000000405 43 1 0.000000707 0.000002652 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002867 RMS 0.000001137 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 0.000000026 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 78 94 DE= 4.09D-12 DEPred=-4.80D-12 R=-8.52D-01 Trust test=-8.52D-01 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00212 0.00309 0.00770 0.01036 Eigenvalues --- 0.01336 0.01615 0.01649 0.01705 0.01812 Eigenvalues --- 0.01885 0.01923 0.02002 0.02071 0.02090 Eigenvalues --- 0.02135 0.02147 0.02159 0.02176 0.02193 Eigenvalues --- 0.02207 0.02226 0.02279 0.02365 0.02458 Eigenvalues --- 0.02524 0.02541 0.02619 0.02654 0.03234 Eigenvalues --- 0.03365 0.03743 0.04566 0.05344 0.05801 Eigenvalues --- 0.05961 0.06186 0.06541 0.07217 0.07490 Eigenvalues --- 0.08229 0.08767 0.09214 0.10505 0.12387 Eigenvalues --- 0.13225 0.14458 0.15266 0.15820 0.15942 Eigenvalues --- 0.16003 0.16008 0.16015 0.16030 0.16144 Eigenvalues --- 0.16178 0.17253 0.18149 0.20359 0.21469 Eigenvalues --- 0.21999 0.22250 0.22551 0.22977 0.23788 Eigenvalues --- 0.23848 0.24214 0.24486 0.24683 0.25003 Eigenvalues --- 0.25143 0.25467 0.25991 0.27086 0.28683 Eigenvalues --- 0.29208 0.29882 0.30637 0.31400 0.32873 Eigenvalues --- 0.33384 0.33460 0.34255 0.34614 0.34920 Eigenvalues --- 0.35105 0.35210 0.35284 0.35394 0.35439 Eigenvalues --- 0.35459 0.35547 0.35647 0.35911 0.35963 Eigenvalues --- 0.36126 0.37030 0.37771 0.40118 0.42373 Eigenvalues --- 0.42479 0.43889 0.45779 0.46081 0.46218 Eigenvalues --- 0.46835 0.47961 0.48618 0.49165 0.49529 Eigenvalues --- 0.50954 0.51379 0.51942 0.52702 0.53911 Eigenvalues --- 0.55022 0.56009 0.57023 0.59552 0.61573 Eigenvalues --- 0.64237 0.67647 1.29693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-8.59902826D-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: 0.84939 0.15061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 -0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 -0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 -0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 -0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 -0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58506 -0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 -0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 -0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 -0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 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0.00000 0.00000 -2.44255 D56 0.53889 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 0.00000 0.00000 0.00000 0.00000 1.27786 D58 -2.02389 0.00000 0.00000 0.00000 0.00000 -2.02388 D59 -0.19088 -0.00000 0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 -0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 -0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 D73 2.71970 0.00000 -0.00000 -0.00000 -0.00000 2.71970 D74 -0.25449 0.00000 -0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 0.00000 0.00000 0.00001 0.00001 -0.14572 D76 2.98317 0.00000 0.00000 0.00001 0.00001 2.98317 D77 1.17053 -0.00000 0.00000 0.00001 0.00001 1.17053 D78 -1.98377 0.00000 0.00000 0.00001 0.00001 -1.98377 D79 -2.75770 -0.00000 0.00000 0.00000 0.00000 -2.75770 D80 0.37119 0.00000 0.00000 0.00000 0.00001 0.37119 D81 0.01200 -0.00000 -0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 -0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12439 0.00000 -0.00000 0.00000 0.00000 -3.12439 D84 0.00885 -0.00000 -0.00000 -0.00000 -0.00000 0.00884 D85 -3.00628 -0.00000 -0.00000 0.00000 0.00000 -3.00628 D86 0.13600 -0.00000 -0.00000 0.00000 0.00000 0.13600 D87 0.14403 -0.00000 -0.00000 0.00000 0.00000 0.14403 D88 -2.99688 -0.00000 -0.00000 0.00000 0.00000 -2.99688 D89 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01859 0.00000 -0.00000 0.00000 0.00000 0.01859 D91 0.00753 0.00000 -0.00000 0.00000 0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 0.00000 -0.00000 -3.12367 D93 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 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 0.000010 0.000004 NO Predicted change in Energy=-1.416477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578336 5.333669 7.261303 2 9 0 -1.127520 7.968444 3.817427 3 9 0 3.875569 9.622281 3.827611 4 8 0 3.099158 5.642119 4.899178 5 1 0 3.278958 5.389134 3.971794 6 7 0 5.299212 7.394291 0.961998 7 7 0 4.424367 5.993436 2.492936 8 7 0 4.969129 7.070870 3.098478 9 7 0 2.035440 7.549763 8.474667 10 7 0 -0.329120 9.373868 15.482035 11 6 0 4.644342 6.235773 1.212874 12 6 0 5.481512 7.894432 2.169875 13 6 0 4.924534 7.192404 4.546623 14 6 0 3.516945 6.947936 5.055010 15 6 0 2.405366 8.022700 4.909238 16 6 0 1.045694 7.535066 4.562285 17 6 0 0.101542 8.395015 4.137226 18 6 0 0.338424 9.827046 4.264450 19 6 0 1.627515 10.192306 4.201393 20 6 0 2.655282 9.363438 4.345397 21 6 0 3.040045 7.600898 6.286247 22 6 0 2.257442 6.937829 7.349621 23 6 0 0.953189 5.546236 8.843940 24 6 0 1.296783 6.773811 9.340236 25 6 0 0.946972 7.315623 10.666762 26 6 0 0.339274 6.516344 11.643375 27 6 0 0.007393 7.041423 12.882004 28 6 0 0.286480 8.384023 13.162359 29 6 0 0.898679 9.190802 12.197730 30 6 0 1.225264 8.656063 10.960514 31 6 0 -0.054522 8.932882 14.447534 32 1 0 4.320334 5.552492 0.441551 33 1 0 5.958829 8.830796 2.419596 34 1 0 0.815540 6.482148 4.667156 35 1 0 -0.478150 10.461978 4.602283 36 1 0 3.661866 8.394634 6.688463 37 1 0 0.371233 4.765994 9.311849 38 1 0 0.130282 5.471104 11.442008 39 1 0 -0.461935 6.420101 13.636384 40 1 0 1.113131 10.229597 12.422692 41 1 0 1.699567 9.270383 10.204438 42 1 0 5.293345 8.179795 4.814260 43 1 0 5.569277 6.427052 4.988199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954806 5.269363 0.000000 4 O 2.826248 4.944369 4.194373 0.000000 5 H 3.703519 5.108201 4.277413 0.977941 0.000000 6 N 7.600810 7.055920 3.899031 4.838567 4.142578 7 N 5.592182 6.039733 3.905259 2.769404 1.965748 8 N 5.643089 6.204164 2.870053 2.963214 2.539211 9 N 2.567542 5.645308 5.410779 4.189837 5.146894 10 N 9.356390 11.776067 12.392203 11.733538 12.703620 11 C 6.840883 6.565077 4.346988 4.040898 3.192603 12 C 6.907599 6.811697 2.883159 4.265867 3.791395 13 C 4.692699 6.145024 2.742555 2.420677 2.508013 14 C 3.351386 4.913665 2.964328 1.379851 1.913075 15 C 3.667026 3.698146 2.426946 2.479641 2.928759 16 C 3.523429 2.337839 3.592270 2.813087 3.152962 17 C 4.616559 1.339712 3.980618 4.140617 4.377060 18 C 5.541565 2.408988 3.569895 5.053528 5.331739 19 C 5.742109 3.561350 2.349125 4.832892 5.084333 20 C 5.089337 4.066245 1.350631 3.788393 4.040252 21 C 2.868389 4.857856 3.290741 2.400890 3.210244 22 C 1.744223 4.999653 4.714782 2.896899 3.853786 23 C 1.714856 5.955021 7.093518 4.491717 5.401081 24 C 2.544650 6.148643 6.719594 4.924660 5.887827 25 C 3.990478 7.186313 7.789181 6.379463 7.346571 26 C 4.704950 8.093550 9.123508 7.339308 8.292497 27 C 6.080836 9.182264 10.178686 8.674248 9.634575 28 C 6.767275 9.460436 10.077319 9.149282 10.118831 29 C 6.301407 8.707992 8.894208 8.408575 9.369334 30 C 4.984689 7.551960 7.670462 7.023897 7.983275 31 C 8.201370 10.727564 11.344762 10.580450 11.550383 32 H 7.353601 6.849268 5.312853 4.622741 3.684260 33 H 7.406804 7.274196 2.636082 4.949112 4.629910 34 H 2.937764 2.589710 4.464197 2.444258 2.783278 35 H 6.131809 2.693584 4.501120 6.009686 6.344062 36 H 3.746832 5.600242 3.120458 3.330844 4.069390 37 H 2.446241 6.533807 8.120392 5.261259 6.112230 38 H 4.426517 8.121146 9.446613 7.186940 8.107094 39 H 6.781202 9.962544 11.192851 9.467070 10.414483 40 H 7.129268 9.175179 9.048497 9.032858 9.976901 41 H 4.916753 7.105025 6.747054 6.577914 7.510287 42 H 5.281074 6.501220 2.250407 3.355811 3.543344 43 H 4.721239 6.970917 3.798039 2.593363 2.712179 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192471 6.626480 6.143230 0.000000 10 N 15.698035 14.238667 13.664835 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433468 12 C 1.319978 2.199024 1.342794 7.193373 14.600198 13 C 3.609803 2.430087 1.453920 4.889182 12.326512 14 C 4.486475 2.880748 2.439665 3.775064 11.375421 15 C 4.934566 3.746036 3.279894 3.615633 11.003959 16 C 5.574433 4.251383 4.213258 4.035660 11.158506 17 C 6.172462 5.211342 5.150316 4.823672 11.395101 18 C 6.436917 5.876202 5.513567 5.078563 11.246564 19 C 5.639497 5.326510 4.703846 5.040864 11.478290 20 C 4.723907 4.232988 3.487773 4.552416 11.529591 21 C 5.787413 4.346204 3.763531 2.408533 9.952749 22 C 7.089602 5.401373 5.044121 1.299799 8.874725 23 C 9.188483 7.251504 7.173744 2.306892 7.769131 24 C 9.305874 7.568109 7.248028 1.377289 6.864805 25 C 10.636288 8.980640 8.574181 2.458631 5.389957 26 C 11.809471 10.034538 9.734389 3.739739 4.831925 27 C 13.046624 11.337578 10.969825 4.878115 3.509088 28 C 13.227088 11.690748 11.177355 5.072406 2.596085 29 C 12.199746 10.809100 10.191126 4.224503 3.511077 30 C 10.870117 9.435238 8.851043 2.838964 4.834822 31 C 14.590730 13.100122 12.550108 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199892 33 H 2.150171 3.226541 2.130195 7.327886 14.507258 34 H 5.887573 4.241427 4.478799 4.138249 11.253173 35 H 7.486007 6.960739 6.590440 5.458433 10.935044 36 H 6.039370 4.893833 4.043424 2.559218 9.706378 37 H 10.045543 8.026960 8.065921 3.349602 7.732670 38 H 11.842597 9.939713 9.776921 4.093356 5.635994 39 H 13.956358 12.175156 11.872970 5.844342 3.485514 40 H 12.526361 11.292005 10.572948 4.859944 3.488831 41 H 10.094546 8.810799 8.125427 2.462814 5.655025 42 H 3.931536 3.305122 2.068511 4.940594 12.117728 43 H 4.149552 2.779421 2.084640 5.089592 12.393361 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479589 2.540078 0.000000 14 C 4.066966 3.616543 1.516420 0.000000 15 C 4.676455 4.121072 2.677141 1.553053 0.000000 16 C 5.084976 5.052648 3.893978 2.587388 1.485555 17 C 5.818178 5.750229 4.987497 3.821170 2.458094 18 C 6.383595 5.879931 5.296542 4.360877 2.818451 19 C 5.804020 4.925503 4.470898 3.850265 2.411076 20 C 4.852974 3.857260 3.146964 2.660951 1.475788 21 C 5.493310 4.794939 2.597009 1.473003 1.573814 22 C 6.621922 6.175717 3.877498 2.617573 2.674752 23 C 8.504895 8.400171 6.078518 4.784725 4.870685 24 C 8.806228 8.377459 6.026153 4.829348 4.735232 25 C 10.208459 9.648532 7.300157 6.183180 5.981301 26 C 11.287502 10.866874 8.476176 7.327375 7.203226 27 C 12.582487 12.059988 9.678825 8.578318 8.383209 28 C 12.899462 12.168104 9.857099 8.844623 8.528437 29 C 11.976195 11.101388 8.873587 7.931218 7.533704 30 C 10.609636 9.796482 7.547509 6.560829 6.197720 31 C 14.300697 13.508033 11.218213 10.242797 9.892349 32 H 1.080182 3.133708 4.461613 4.886379 5.452454 33 H 3.149318 1.080264 2.877210 4.056275 4.413438 34 H 5.162605 5.477431 4.171669 2.768570 2.226983 35 H 7.455792 6.930114 6.315236 5.339872 3.789323 36 H 5.967245 4.896830 2.761732 2.186802 2.209699 37 H 9.274326 9.322546 7.023347 5.725125 5.841817 38 H 11.206991 10.976367 8.572868 7.378636 7.373178 39 H 13.433229 12.999194 10.594067 9.473652 9.324850 40 H 12.412901 11.386659 9.261954 8.416077 7.936766 41 H 9.936236 8.986131 6.835882 5.934074 5.485801 42 H 4.143720 2.666386 1.087470 2.175094 2.893807 43 H 3.891680 3.178656 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726086 4.042543 3.613482 2.649809 22 C 3.097461 4.134099 4.642034 4.571626 3.881651 23 C 4.721924 5.567225 6.298809 6.602569 6.140443 24 C 4.844726 5.579266 6.000358 6.180873 5.787927 25 C 6.109218 6.671933 6.904142 7.109110 6.860869 26 C 7.188787 7.741331 8.087601 8.399724 8.168863 27 C 8.398779 8.849420 9.062644 9.375813 9.234540 28 C 8.675160 9.027034 9.014310 9.239435 9.182009 29 C 7.814288 8.138823 7.978447 8.091700 8.048266 30 C 6.498170 6.920127 6.855286 6.943166 6.804785 31 C 10.044028 10.325507 10.229815 10.459388 10.468122 32 H 5.624439 6.287778 6.981545 6.550997 5.704010 33 H 5.514429 6.119475 5.998746 4.877375 3.860809 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380036 4.355790 3.681810 2.727957 37 H 5.539045 6.326077 7.147836 7.559092 7.142760 38 H 7.240754 7.868286 8.398506 8.772569 8.478666 39 H 9.265817 9.718631 10.004049 10.373735 10.232434 40 H 8.309696 8.546224 8.204823 8.237459 8.268685 41 H 5.939088 6.334905 6.119317 6.073852 5.937206 42 H 4.303685 5.240183 5.250426 4.226597 2.929202 43 H 4.676740 5.873088 6.280572 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096659 4.721583 3.025697 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485281 5.516002 4.953155 3.763722 2.421258 30 C 5.124019 4.129923 3.771596 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232346 32 H 6.324206 7.341397 9.051952 9.477345 10.910690 33 H 4.998294 6.448933 8.781626 8.594249 9.768839 34 H 2.970098 3.079342 4.282569 4.706839 6.058649 35 H 4.837273 5.239366 6.648677 6.261083 6.979143 36 H 1.085567 2.128807 4.482899 3.905456 4.935766 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291631 4.839807 2.726313 2.734085 2.161074 39 H 8.226947 6.869239 5.072843 4.655651 3.406704 40 H 6.948310 6.154773 5.896348 4.634406 3.406192 41 H 4.465007 3.728540 4.034515 2.672443 2.145048 42 H 2.753039 4.145750 6.481581 6.199496 7.340949 43 H 3.075688 4.099446 6.078720 6.108573 7.375727 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927226 13.250783 13.642159 12.773127 11.395621 33 H 11.046004 12.168954 12.156566 11.015744 9.766496 34 H 6.992541 8.273429 8.721554 8.003328 6.670842 35 H 8.112533 8.971607 8.841801 7.823194 6.825690 36 H 6.254498 7.317534 7.301005 6.214588 4.925017 37 H 2.915607 4.249231 5.284292 5.308996 4.310464 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599227 9.712140 9.736588 8.651638 7.385970 43 H 8.464767 9.675958 9.927465 9.023865 7.714109 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447754 4.164686 0.000000 34 H 10.120222 5.568086 6.084497 0.000000 35 H 9.972289 8.027465 6.989963 4.185319 0.000000 36 H 8.620002 6.894582 4.867186 3.980560 5.076002 37 H 6.627178 9.741466 9.759457 4.971496 7.439469 38 H 4.588164 11.771713 11.254485 6.884070 8.488867 39 H 2.671707 14.061524 13.147395 9.059958 9.897071 40 H 2.672988 13.255535 11.202649 8.618600 7.984045 41 H 4.603759 10.770567 8.884724 6.262368 6.127519 42 H 11.043857 5.193271 2.569258 4.791074 6.209948 43 H 11.286510 4.795490 3.539415 4.764884 7.280174 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604189 2.256727 0.000000 39 H 8.317339 4.704449 2.463047 0.000000 40 H 6.537929 6.330775 4.956913 4.297225 0.000000 41 H 4.120636 4.780242 4.292873 4.957262 2.486895 42 H 2.494096 7.490630 8.827303 10.679402 8.919871 43 H 3.224979 6.962236 8.494007 10.543560 9.465108 41 42 43 41 H 0.000000 42 H 6.569524 0.000000 43 H 7.090017 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253065 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4348646587 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000011 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2106 374. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1852 690. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 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 0.000001860 -0.000000411 0.000000151 2 9 -0.000000674 -0.000002778 0.000000365 3 9 -0.000002015 0.000001248 -0.000000276 4 8 0.000001304 0.000000677 -0.000000006 5 1 0.000001449 0.000000776 -0.000000018 6 7 -0.000000554 0.000002315 -0.000000390 7 7 0.000000720 0.000001584 -0.000000184 8 7 -0.000000020 0.000002079 -0.000000336 9 7 0.000000252 0.000000014 -0.000000090 10 7 -0.000000369 -0.000001672 0.000000202 11 6 0.000000416 0.000001768 -0.000000147 12 6 -0.000000843 0.000002471 -0.000000447 13 6 0.000000004 0.000002115 -0.000000343 14 6 0.000000295 0.000001023 -0.000000168 15 6 -0.000000540 0.000000103 -0.000000048 16 6 -0.000000275 -0.000001007 0.000000162 17 6 -0.000001025 -0.000001801 0.000000246 18 6 -0.000002114 -0.000001563 0.000000095 19 6 -0.000002389 -0.000000586 -0.000000038 20 6 -0.000001776 0.000000331 -0.000000148 21 6 -0.000000116 0.000000636 -0.000000065 22 6 0.000000593 0.000000081 0.000000031 23 6 0.000001871 -0.000000948 0.000000173 24 6 0.000000976 -0.000000623 0.000000150 25 6 0.000000667 -0.000000807 0.000000173 26 6 0.000001421 -0.000001289 0.000000339 27 6 0.000001194 -0.000001352 0.000000336 28 6 0.000000125 -0.000001269 0.000000200 29 6 -0.000000711 -0.000000841 0.000000181 30 6 -0.000000388 -0.000000509 0.000000095 31 6 -0.000000157 -0.000001477 0.000000124 32 1 0.000000849 0.000001459 -0.000000183 33 1 -0.000001548 0.000002870 -0.000000523 34 1 0.000000621 -0.000001171 0.000000210 35 1 -0.000002611 -0.000002221 0.000000190 36 1 -0.000000680 0.000001183 -0.000000226 37 1 0.000002560 -0.000001347 0.000000355 38 1 0.000002278 -0.000001468 0.000000330 39 1 0.000001787 -0.000001822 0.000000352 40 1 -0.000001462 -0.000000629 -0.000000001 41 1 -0.000000946 -0.000000225 -0.000000046 42 1 -0.000000726 0.000002428 -0.000000409 43 1 0.000000696 0.000002656 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000032 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 78 95 DE= 8.64D-12 DEPred=-1.42D-12 R=-6.10D+00 Trust test=-6.10D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00125 0.00234 0.00323 0.00760 0.01045 Eigenvalues --- 0.01310 0.01610 0.01652 0.01707 0.01810 Eigenvalues --- 0.01884 0.01925 0.02005 0.02072 0.02090 Eigenvalues --- 0.02137 0.02148 0.02163 0.02181 0.02193 Eigenvalues --- 0.02207 0.02225 0.02279 0.02370 0.02461 Eigenvalues --- 0.02524 0.02543 0.02621 0.02656 0.03266 Eigenvalues --- 0.03358 0.03717 0.04572 0.05352 0.05804 Eigenvalues --- 0.05976 0.06201 0.06546 0.07235 0.07506 Eigenvalues --- 0.08240 0.08758 0.09212 0.10453 0.12305 Eigenvalues --- 0.13253 0.14506 0.15289 0.15821 0.15962 Eigenvalues --- 0.16003 0.16009 0.16022 0.16029 0.16150 Eigenvalues --- 0.16170 0.17258 0.18298 0.20355 0.21484 Eigenvalues --- 0.21998 0.22247 0.22599 0.22988 0.23748 Eigenvalues --- 0.23857 0.24253 0.24469 0.24692 0.24980 Eigenvalues --- 0.25100 0.25481 0.25991 0.27198 0.28686 Eigenvalues --- 0.29252 0.29835 0.30688 0.31357 0.32846 Eigenvalues --- 0.33389 0.33491 0.34280 0.34635 0.34933 Eigenvalues --- 0.35108 0.35208 0.35288 0.35392 0.35440 Eigenvalues --- 0.35474 0.35545 0.35646 0.35910 0.35960 Eigenvalues --- 0.36133 0.36897 0.37705 0.40176 0.42438 Eigenvalues --- 0.42494 0.43919 0.45778 0.46036 0.46286 Eigenvalues --- 0.46903 0.48016 0.48632 0.49212 0.49492 Eigenvalues --- 0.50844 0.51418 0.51982 0.52768 0.53950 Eigenvalues --- 0.54985 0.56010 0.57036 0.59519 0.61535 Eigenvalues --- 0.64333 0.67455 1.29709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.59185537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25337848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04755 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 -0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 0.00000 0.00000 -0.00000 -0.00000 2.01263 A23 1.99970 -0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 -0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A26 2.03739 0.00000 0.00000 -0.00000 -0.00000 2.03739 A27 2.14523 0.00000 0.00000 -0.00000 -0.00000 2.14523 A28 1.94333 -0.00000 0.00000 0.00000 0.00000 1.94333 A29 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A30 2.10538 0.00000 0.00000 -0.00000 -0.00000 2.10537 A31 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A32 2.08413 0.00000 0.00000 0.00000 0.00000 2.08413 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A35 2.07479 -0.00000 0.00000 0.00000 0.00000 2.07479 A36 2.07867 0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00400 -0.00000 0.00000 0.00000 0.00000 2.00400 A38 2.06984 0.00000 0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 0.00000 0.00000 -0.00000 -0.00000 2.18573 A40 2.17565 0.00000 0.00000 -0.00000 -0.00000 2.17565 A41 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06414 A42 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A43 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A44 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-0.00000 -0.00000 2.09901 A63 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A64 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 -0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A68 2.09173 -0.00000 0.00000 -0.00000 -0.00000 2.09173 A69 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10538 A74 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A75 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 -0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D3 -0.01257 0.00000 0.00000 -0.00000 -0.00000 -0.01257 D4 3.12432 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-0.00000 -2.56342 D41 2.45548 -0.00000 0.00000 -0.00000 -0.00000 2.45548 D42 -0.06197 -0.00000 0.00000 -0.00000 -0.00000 -0.06197 D43 0.07343 0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 -0.00000 0.00000 0.00000 0.00000 2.66087 D45 -2.38611 0.00000 0.00000 0.00000 0.00000 -2.38610 D46 0.20133 -0.00000 0.00000 0.00000 0.00000 0.20133 D47 -2.89082 0.00000 0.00000 0.00000 0.00000 -2.89082 D48 0.26531 -0.00000 0.00000 0.00000 0.00000 0.26532 D49 -0.30399 0.00000 0.00000 0.00000 0.00000 -0.30398 D50 2.85215 0.00000 0.00000 0.00000 0.00000 2.85215 D51 2.26904 0.00000 0.00000 0.00000 0.00000 2.26905 D52 -0.85800 0.00000 0.00000 0.00000 0.00000 -0.85800 D53 0.10421 -0.00000 0.00000 -0.00000 -0.00000 0.10421 D54 3.08565 -0.00000 0.00000 -0.00000 -0.00000 3.08565 D55 -2.44255 -0.00000 0.00000 -0.00000 -0.00000 -2.44255 D56 0.53889 -0.00000 0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 -0.00000 0.00000 -0.00001 -0.00001 1.27786 D58 -2.02388 -0.00000 0.00000 -0.00000 -0.00000 -2.02389 D59 -0.19088 0.00000 0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51687 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40517 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71970 -0.00000 0.00000 0.00000 0.00000 2.71971 D74 -0.25449 -0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14572 -0.00000 0.00000 -0.00001 -0.00001 -0.14572 D76 2.98317 -0.00000 0.00000 -0.00001 -0.00001 2.98316 D77 1.17053 0.00000 0.00000 -0.00001 -0.00001 1.17052 D78 -1.98377 -0.00000 0.00000 -0.00001 -0.00001 -1.98378 D79 -2.75770 0.00000 0.00000 -0.00001 -0.00001 -2.75770 D80 0.37119 0.00000 0.00000 -0.00001 -0.00001 0.37118 D81 0.01200 0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12439 -0.00000 0.00000 0.00001 0.00001 -3.12438 D84 0.00884 0.00000 0.00000 0.00000 0.00000 0.00885 D85 -3.00628 0.00000 0.00000 0.00005 0.00005 -3.00622 D86 0.13600 0.00000 0.00000 0.00005 0.00005 0.13605 D87 0.14403 0.00000 0.00000 0.00006 0.00006 0.14409 D88 -2.99688 0.00000 0.00000 0.00005 0.00005 -2.99683 D89 -3.13339 -0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01859 -0.00000 0.00000 0.00001 0.00001 0.01860 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 0.00001 0.00001 -3.12367 D93 3.13487 0.00000 0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 -0.00000 -0.00000 -0.00606 D96 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 0.00000 -0.00001 -0.00001 3.12748 D100 -0.00910 -0.00000 0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.772880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578305 5.333683 7.261292 2 9 0 -1.127513 7.968468 3.817396 3 9 0 3.875586 9.622280 3.827621 4 8 0 3.099144 5.642121 4.899178 5 1 0 3.278950 5.389134 3.971797 6 7 0 5.299218 7.394278 0.962007 7 7 0 4.424371 5.993424 2.492944 8 7 0 4.969130 7.070859 3.098486 9 7 0 2.035433 7.549767 8.474667 10 7 0 -0.329098 9.373849 15.482051 11 6 0 4.644349 6.235759 1.212882 12 6 0 5.481515 7.894421 2.169883 13 6 0 4.924531 7.192395 4.546631 14 6 0 3.516938 6.947937 5.055011 15 6 0 2.405366 8.022707 4.909234 16 6 0 1.045693 7.535079 4.562272 17 6 0 0.101549 8.395033 4.137205 18 6 0 0.338438 9.827063 4.264428 19 6 0 1.627531 10.192317 4.201381 20 6 0 2.655292 9.363443 4.345395 21 6 0 3.040036 7.600901 6.286246 22 6 0 2.257427 6.937836 7.349618 23 6 0 0.953164 5.546247 8.843932 24 6 0 1.296771 6.773817 9.340233 25 6 0 0.946968 7.315624 10.666764 26 6 0 0.339324 6.516327 11.643396 27 6 0 0.007449 7.041401 12.882028 28 6 0 0.286488 8.384014 13.162367 29 6 0 0.898635 9.190811 12.197720 30 6 0 1.225214 8.656076 10.960500 31 6 0 -0.054507 8.932868 14.447546 32 1 0 4.320344 5.552477 0.441559 33 1 0 5.958830 8.830787 2.419604 34 1 0 0.815532 6.482163 4.667143 35 1 0 -0.478136 10.462000 4.602253 36 1 0 3.661859 8.394634 6.688464 37 1 0 0.371197 4.766011 9.311838 38 1 0 0.130374 5.471075 11.442041 39 1 0 -0.461837 6.420065 13.636423 40 1 0 1.113052 10.229615 12.422671 41 1 0 1.699478 9.270410 10.204411 42 1 0 5.293348 8.179783 4.814269 43 1 0 5.569266 6.427039 4.988210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111161 0.000000 3 F 5.954802 5.269364 0.000000 4 O 2.826246 4.944368 4.194373 0.000000 5 H 3.703518 5.108202 4.277417 0.977941 0.000000 6 N 7.600806 7.055907 3.899035 4.838564 4.142575 7 N 5.592182 6.039734 3.905269 2.769405 1.965747 8 N 5.643087 6.204159 2.870057 2.963213 2.539209 9 N 2.567542 5.645326 5.410777 4.189834 5.146893 10 N 9.356388 11.776108 12.392208 11.733534 12.703618 11 C 6.840880 6.565072 4.346997 4.040896 3.192601 12 C 6.907595 6.811683 2.883158 4.265864 3.791392 13 C 4.692699 6.145023 2.742554 2.420677 2.508011 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667024 3.698146 2.426946 2.479640 2.928762 16 C 3.523426 2.337839 3.592271 2.813087 3.152964 17 C 4.616557 1.339712 3.980619 4.140616 4.377062 18 C 5.541564 2.408988 3.569895 5.053528 5.331741 19 C 5.742108 3.561350 2.349125 4.832892 5.084335 20 C 5.089335 4.066245 1.350631 3.788392 4.040255 21 C 2.868389 4.857858 3.290737 2.400889 3.210245 22 C 1.744223 4.999661 4.714779 2.896898 3.853785 23 C 1.714857 5.955034 7.093516 4.491715 5.401080 24 C 2.544650 6.148664 6.719592 4.924657 5.887825 25 C 3.990478 7.186342 7.789181 6.379460 7.346569 26 C 4.704950 8.093614 9.123509 7.339299 8.292490 27 C 6.080836 9.182328 10.178689 8.674241 9.634569 28 C 6.767274 9.460473 10.077321 9.149278 10.118829 29 C 6.301405 8.707998 8.894209 8.408576 9.369336 30 C 4.984688 7.551958 7.670462 7.023899 7.983277 31 C 8.201369 10.727604 11.344766 10.580447 11.550381 32 H 7.353598 6.849265 5.312864 4.622741 3.684259 33 H 7.406799 7.274178 2.636073 4.949109 4.629906 34 H 2.937761 2.589710 4.464198 2.444257 2.783280 35 H 6.131809 2.693584 4.501120 6.009686 6.344064 36 H 3.746833 5.600244 3.120451 3.330843 4.069390 37 H 2.446242 6.533816 8.120390 5.261257 6.112229 38 H 4.426516 8.121235 9.446613 7.186926 8.107082 39 H 6.781202 9.962628 11.192855 9.467060 10.414475 40 H 7.129267 9.175166 9.048499 9.032862 9.976905 41 H 4.916752 7.104990 6.747051 6.577920 7.510293 42 H 5.281075 6.501220 2.250405 3.355811 3.543343 43 H 4.721240 6.970916 3.798038 2.593362 2.712174 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143228 0.000000 10 N 15.698036 14.238667 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433469 12 C 1.319978 2.199025 1.342794 7.193370 14.600196 13 C 3.609803 2.430086 1.453920 4.889179 12.326507 14 C 4.486472 2.880750 2.439665 3.775063 11.375421 15 C 4.934562 3.746041 3.279895 3.615638 11.003969 16 C 5.574425 4.251386 4.213257 4.035670 11.158525 17 C 6.172452 5.211344 5.150313 4.823688 11.395134 18 C 6.436907 5.876206 5.513564 5.078581 11.246602 19 C 5.639491 5.326516 4.703845 5.040876 11.478319 20 C 4.723905 4.232995 3.487775 4.552421 11.529605 21 C 5.787411 4.346206 3.763531 2.408532 9.952750 22 C 7.089599 5.401374 5.044120 1.299799 8.874725 23 C 9.188479 7.251503 7.173742 2.306892 7.769128 24 C 9.305871 7.568108 7.248025 1.377289 6.864805 25 C 10.636286 8.980639 8.574178 2.458631 5.389956 26 C 11.809463 10.034530 9.734377 3.739736 4.831925 27 C 13.046619 11.337571 10.969815 4.878113 3.509088 28 C 13.227087 11.690747 11.177352 5.072406 2.596084 29 C 12.199751 10.809106 10.191133 4.224507 3.511077 30 C 10.870120 9.435244 8.851050 2.838968 4.834822 31 C 14.590730 13.100121 12.550106 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199894 33 H 2.150171 3.226541 2.130195 7.327881 14.507256 34 H 5.887566 4.241429 4.478797 4.138258 11.253189 35 H 7.485996 6.960742 6.590437 5.458454 10.935094 36 H 6.039369 4.893835 4.043424 2.559216 9.706378 37 H 10.045540 8.026959 8.065920 3.349602 7.732665 38 H 11.842583 9.939698 9.776900 4.093350 5.635995 39 H 13.956349 12.175145 11.872954 5.844339 3.485513 40 H 12.526370 11.292016 10.572961 4.859949 3.488831 41 H 10.094555 8.810811 8.125442 2.462822 5.655025 42 H 3.931537 3.305122 2.068512 4.940591 12.117725 43 H 4.149553 2.779416 2.084640 5.089586 12.393349 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616540 1.516420 0.000000 15 C 4.676456 4.121067 2.677142 1.553053 0.000000 16 C 5.084975 5.052640 3.893977 2.587388 1.485555 17 C 5.818175 5.750217 4.987496 3.821170 2.458094 18 C 6.383594 5.879920 5.296542 4.360877 2.818451 19 C 5.804021 4.925495 4.470898 3.850266 2.411076 20 C 4.852978 3.857254 3.146965 2.660951 1.475788 21 C 5.493310 4.794936 2.597010 1.473003 1.573814 22 C 6.621921 6.175714 3.877497 2.617573 2.674753 23 C 8.504892 8.400167 6.078516 4.784724 4.870687 24 C 8.806226 8.377455 6.026149 4.829346 4.735237 25 C 10.208458 9.648528 7.300152 6.183179 5.981308 26 C 11.287496 10.866863 8.476159 7.327368 7.203239 27 C 12.582483 12.059979 9.678809 8.578312 8.383223 28 C 12.899463 12.168102 9.857094 8.844622 8.528446 29 C 11.976200 11.101393 8.873594 7.931222 7.533707 30 C 10.609641 9.796487 7.547518 6.560833 6.197721 31 C 14.300698 13.508031 11.218208 10.242796 9.892359 32 H 1.080182 3.133708 4.461612 4.886380 5.452457 33 H 3.149318 1.080264 2.877211 4.056271 4.413429 34 H 5.162603 5.477424 4.171669 2.768570 2.226983 35 H 7.455790 6.930103 6.315237 5.339873 3.789323 36 H 5.967246 4.896829 2.761733 2.186802 2.209698 37 H 9.274323 9.322543 7.023346 5.725125 5.841818 38 H 11.206980 10.976348 8.572839 7.378623 7.373194 39 H 13.433222 12.999180 10.594044 9.473643 9.324867 40 H 12.412909 11.386670 9.261970 8.416085 7.936766 41 H 9.936244 8.986144 6.835904 5.934084 5.485794 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891678 3.178659 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637010 3.726088 4.042546 3.613484 2.649808 22 C 3.097465 4.134106 4.642041 4.571631 3.881652 23 C 4.721930 5.567235 6.298819 6.602576 6.140444 24 C 4.844736 5.579284 6.000376 6.180886 5.787932 25 C 6.109233 6.671957 6.904168 7.109128 6.860878 26 C 7.188819 7.741381 8.087653 8.399760 8.168880 27 C 8.398810 8.849470 9.062698 9.375850 9.234558 28 C 8.675178 9.027064 9.014344 9.239460 9.182021 29 C 7.814290 8.138828 7.978456 8.091708 8.048270 30 C 6.498167 6.920125 6.855287 6.943168 6.804786 31 C 10.044047 10.325539 10.229852 10.459415 10.468135 32 H 5.624440 6.287777 6.981546 6.551001 5.704015 33 H 5.514417 6.119458 5.998729 4.877360 3.860797 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355793 3.681812 2.727956 37 H 5.539048 6.326084 7.147844 7.559097 7.142761 38 H 7.240797 7.868354 8.398574 8.772614 8.478686 39 H 9.265857 9.718696 10.004117 10.373782 10.232456 40 H 8.309688 8.546214 8.204815 8.237456 8.268684 41 H 5.939068 6.334876 6.119288 6.073833 5.937196 42 H 4.303686 5.240184 5.250428 4.226599 2.929204 43 H 4.676740 5.873087 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096655 4.721580 3.025699 2.507501 1.400684 27 C 7.281069 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485286 5.516005 4.953152 3.763722 2.421258 30 C 5.124024 4.129926 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624582 5.707197 4.232345 32 H 6.324207 7.341397 9.051950 9.477344 10.910690 33 H 4.998289 6.448929 8.781621 8.594244 9.768834 34 H 2.970099 3.079345 4.282574 4.706849 6.058662 35 H 4.837277 5.239375 6.648690 6.261106 6.979176 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930873 3.482096 1.079996 2.211058 2.944123 38 H 6.291622 4.839800 2.726317 2.734083 2.161073 39 H 8.226943 6.869236 5.072845 4.655651 3.406704 40 H 6.948317 6.154777 5.896344 4.634406 3.406191 41 H 4.465016 3.728546 4.034510 2.672443 2.145048 42 H 2.753041 4.145750 6.481581 6.199493 7.340945 43 H 3.075689 4.099444 6.078716 6.108566 7.375717 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927223 13.250782 13.642160 12.773131 11.395625 33 H 11.045990 12.168942 12.156563 11.015749 9.766501 34 H 6.992571 8.273457 8.721568 8.003329 6.670838 35 H 8.112599 8.971676 8.841845 7.823205 6.825692 36 H 6.254488 7.317526 7.301004 6.214596 4.925026 37 H 2.915610 4.249232 5.284287 5.308989 4.310458 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599210 9.712125 9.736585 8.651648 7.385981 43 H 8.464737 9.675930 9.927454 9.023872 7.714120 31 32 33 34 35 31 C 0.000000 32 H 15.057690 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120237 5.568085 6.084486 0.000000 35 H 9.972336 8.027465 6.989946 4.185319 0.000000 36 H 8.620001 6.894583 4.867183 3.980561 5.076006 37 H 6.627173 9.741465 9.759453 4.971499 7.439479 38 H 4.588164 11.771706 11.254462 6.884111 8.488952 39 H 2.671707 14.061521 13.147378 9.059995 9.897157 40 H 2.672988 13.255541 11.202662 8.618592 7.984035 41 H 4.603759 10.770572 8.884737 6.262349 6.127484 42 H 11.043854 5.193271 2.569259 4.791074 6.209951 43 H 11.286499 4.795487 3.539420 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604171 2.256740 0.000000 39 H 8.317326 4.704453 2.463048 0.000000 40 H 6.537943 6.330766 4.956913 4.297224 0.000000 41 H 4.120656 4.780233 4.292873 4.957263 2.486895 42 H 2.494098 7.490630 8.827273 10.679380 8.919891 43 H 3.224981 6.962234 8.493960 10.543522 9.465128 41 42 43 41 H 0.000000 42 H 6.569550 0.000000 43 H 7.090048 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344815868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000053 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2672 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3331 3252. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001814 -0.000000546 0.000000262 2 9 -0.000000495 -0.000002745 0.000000450 3 9 -0.000001783 0.000001294 -0.000000389 4 8 0.000001319 0.000000668 -0.000000013 5 1 0.000001418 0.000000803 -0.000000057 6 7 -0.000000582 0.000002276 -0.000000206 7 7 0.000000681 0.000001493 -0.000000164 8 7 0.000000049 0.000002263 -0.000000315 9 7 0.000000166 0.000000044 0.000000068 10 7 -0.000000421 -0.000001614 0.000000247 11 6 0.000000456 0.000001871 -0.000000420 12 6 -0.000000829 0.000002419 -0.000000591 13 6 0.000000029 0.000002105 -0.000000313 14 6 0.000000265 0.000000833 -0.000000114 15 6 -0.000000445 0.000000101 0.000000075 16 6 -0.000000348 -0.000000997 0.000000057 17 6 -0.000001156 -0.000001550 0.000000094 18 6 -0.000002047 -0.000001609 0.000000210 19 6 -0.000002745 -0.000000603 -0.000000012 20 6 -0.000001904 0.000000324 -0.000000105 21 6 -0.000000031 0.000000752 -0.000000217 22 6 0.000000544 0.000000077 0.000000062 23 6 0.000001896 -0.000000908 0.000000231 24 6 0.000000960 -0.000000657 0.000000084 25 6 0.000000681 -0.000000832 0.000000165 26 6 0.000001402 -0.000001291 0.000000285 27 6 0.000001146 -0.000001585 0.000000234 28 6 0.000000085 -0.000001203 0.000000287 29 6 -0.000000598 -0.000000756 0.000000045 30 6 -0.000000301 -0.000000562 0.000000046 31 6 -0.000000129 -0.000001491 0.000000189 32 1 0.000000837 0.000001444 -0.000000143 33 1 -0.000001554 0.000002810 -0.000000502 34 1 0.000000618 -0.000001288 0.000000236 35 1 -0.000002499 -0.000002318 0.000000148 36 1 -0.000000661 0.000001207 -0.000000200 37 1 0.000002607 -0.000001300 0.000000311 38 1 0.000002223 -0.000001392 0.000000336 39 1 0.000001740 -0.000001815 0.000000354 40 1 -0.000001433 -0.000000595 0.000000022 41 1 -0.000000946 -0.000000249 0.000000009 42 1 -0.000000732 0.000002464 -0.000000400 43 1 0.000000704 0.000002659 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002810 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000056 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 78 96 DE= 1.23D-11 DEPred=-9.77D-12 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00127 0.00214 0.00389 0.00743 0.01033 Eigenvalues --- 0.01324 0.01604 0.01652 0.01700 0.01812 Eigenvalues --- 0.01887 0.01920 0.02005 0.02072 0.02090 Eigenvalues --- 0.02139 0.02147 0.02165 0.02181 0.02193 Eigenvalues --- 0.02207 0.02226 0.02281 0.02369 0.02463 Eigenvalues --- 0.02517 0.02540 0.02621 0.02657 0.03261 Eigenvalues --- 0.03361 0.03740 0.04624 0.05310 0.05810 Eigenvalues --- 0.05943 0.06214 0.06522 0.07185 0.07472 Eigenvalues --- 0.08241 0.08788 0.09205 0.10382 0.12327 Eigenvalues --- 0.13171 0.14433 0.15283 0.15820 0.15958 Eigenvalues --- 0.16003 0.16009 0.16017 0.16033 0.16144 Eigenvalues --- 0.16183 0.17286 0.18292 0.20373 0.21474 Eigenvalues --- 0.21995 0.22220 0.22612 0.22988 0.23742 Eigenvalues --- 0.23862 0.24280 0.24468 0.24716 0.24977 Eigenvalues --- 0.25157 0.25430 0.25990 0.27232 0.28693 Eigenvalues --- 0.29218 0.29857 0.30471 0.31371 0.32812 Eigenvalues --- 0.33383 0.33486 0.34239 0.34606 0.34923 Eigenvalues --- 0.35115 0.35196 0.35288 0.35393 0.35440 Eigenvalues --- 0.35471 0.35545 0.35638 0.35914 0.35964 Eigenvalues --- 0.36148 0.36882 0.37707 0.40134 0.42389 Eigenvalues --- 0.42487 0.44012 0.45776 0.46030 0.46233 Eigenvalues --- 0.46873 0.48060 0.48610 0.49220 0.49389 Eigenvalues --- 0.50956 0.51436 0.51979 0.52779 0.53933 Eigenvalues --- 0.54927 0.55946 0.57036 0.59593 0.61364 Eigenvalues --- 0.64332 0.67382 1.29677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.48567400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27479396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 -0.00000 0.00000 0.00000 0.00000 2.58507 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64597 R39 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27737 0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 -0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 0.00000 0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A26 2.03739 0.00000 0.00000 -0.00000 -0.00000 2.03739 A27 2.14523 0.00000 0.00000 0.00000 0.00000 2.14523 A28 1.94333 -0.00000 0.00000 0.00000 0.00000 1.94333 A29 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10537 -0.00000 0.00000 0.00000 0.00000 2.10538 A31 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A32 2.08413 -0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A35 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 0.00000 0.00000 -0.00000 -0.00000 2.07867 A37 2.00400 0.00000 0.00000 0.00000 0.00000 2.00400 A38 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 0.00000 0.00000 0.00000 0.00000 2.18573 A40 2.17565 0.00000 0.00000 -0.00000 -0.00000 2.17565 A41 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 A42 2.13883 0.00000 0.00000 -0.00000 -0.00000 2.13883 A43 2.06842 -0.00000 0.00000 0.00000 0.00000 2.06842 A44 2.18236 0.00000 0.00000 0.00000 0.00000 2.18236 A45 2.03573 0.00000 0.00000 -0.00000 -0.00000 2.03573 A46 2.13696 -0.00000 0.00000 -0.00000 -0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A49 1.99360 -0.00000 0.00000 -0.00000 -0.00000 1.99360 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93318 A53 2.10219 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A54 2.24781 -0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10538 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 D1 0.01120 0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 0.00000 0.00000 -0.01256 D4 3.12431 -0.00000 0.00000 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D23 2.26931 0.00000 0.00000 0.00001 0.00001 2.26932 D24 0.12001 0.00000 0.00000 0.00001 0.00001 0.12002 D25 -1.95876 0.00000 0.00000 0.00001 0.00001 -1.95875 D26 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D27 -3.13675 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D28 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00362 D29 -3.13754 0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.18935 0.00000 0.00000 0.00000 0.00000 1.18935 D31 -1.32371 0.00000 0.00000 0.00000 0.00000 -1.32371 D32 -2.62643 0.00000 0.00000 0.00001 0.00001 -2.62642 D33 -2.98732 -0.00000 0.00000 0.00000 0.00000 -2.98732 D34 0.78280 0.00000 0.00000 0.00000 0.00000 0.78281 D35 -0.51991 0.00000 0.00000 0.00000 0.00000 -0.51991 D36 -0.88286 -0.00000 0.00000 0.00000 0.00000 -0.88286 D37 2.88726 -0.00000 0.00000 0.00000 0.00000 2.88726 D38 1.58455 0.00000 0.00000 0.00000 0.00000 1.58455 D39 -0.04596 -0.00000 0.00000 0.00000 0.00000 -0.04596 D40 -2.56342 0.00000 0.00000 0.00000 0.00000 -2.56341 D41 2.45548 0.00000 0.00000 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-0.00000 -0.19089 D60 -2.54820 -0.00000 0.00000 -0.00000 -0.00000 -2.54821 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 -0.00000 -0.00000 0.53947 D69 0.51686 0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 -0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 -0.00000 0.00000 0.00000 0.00000 2.71971 D74 -0.25449 -0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14572 -0.00000 0.00000 0.00002 0.00002 -0.14571 D76 2.98316 0.00000 0.00000 0.00002 0.00002 2.98318 D77 1.17052 -0.00000 0.00000 0.00002 0.00002 1.17054 D78 -1.98378 0.00000 0.00000 0.00002 0.00002 -1.98376 D79 -2.75770 -0.00000 0.00000 0.00002 0.00002 -2.75769 D80 0.37118 -0.00000 0.00000 0.00002 0.00002 0.37120 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 0.00000 0.00000 -0.00001 -0.00001 -3.12439 D84 0.00885 -0.00000 0.00000 -0.00001 -0.00001 0.00884 D85 -3.00622 -0.00000 0.00000 -0.00009 -0.00009 -3.00631 D86 0.13605 -0.00000 0.00000 -0.00009 -0.00009 0.13596 D87 0.14409 -0.00000 0.00000 -0.00010 -0.00010 0.14399 D88 -2.99683 -0.00000 0.00000 -0.00010 -0.00010 -2.99692 D89 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 -0.00001 -0.00001 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00001 -0.00001 -3.12368 D93 3.13487 -0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13672 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00001 0.00001 3.12749 D100 -0.00910 0.00000 0.00000 0.00001 0.00001 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.082973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578360 5.333658 7.261314 2 9 0 -1.127517 7.968422 3.817425 3 9 0 3.875567 9.622284 3.827622 4 8 0 3.099167 5.642117 4.899180 5 1 0 3.278963 5.389135 3.971796 6 7 0 5.299196 7.394308 0.961994 7 7 0 4.424358 5.993448 2.492932 8 7 0 4.969125 7.070878 3.098475 9 7 0 2.035442 7.549763 8.474668 10 7 0 -0.329129 9.373878 15.482029 11 6 0 4.644326 6.235789 1.212869 12 6 0 5.481504 7.894443 2.169872 13 6 0 4.924537 7.192407 4.546621 14 6 0 3.516950 6.947935 5.055012 15 6 0 2.405367 8.022697 4.909243 16 6 0 1.045697 7.535056 4.562291 17 6 0 0.101543 8.394999 4.137224 18 6 0 0.338419 9.827032 4.264441 19 6 0 1.627508 10.192298 4.201387 20 6 0 2.655278 9.363435 4.345400 21 6 0 3.040051 7.600896 6.286250 22 6 0 2.257451 6.937825 7.349626 23 6 0 0.953209 5.546227 8.843949 24 6 0 1.296790 6.773808 9.340239 25 6 0 0.946973 7.315623 10.666763 26 6 0 0.339238 6.516356 11.643364 27 6 0 0.007356 7.041437 12.881991 28 6 0 0.286475 8.384028 13.162356 29 6 0 0.898710 9.190796 12.197740 30 6 0 1.225297 8.656054 10.960525 31 6 0 -0.054529 8.932890 14.447529 32 1 0 4.320312 5.552512 0.441545 33 1 0 5.958824 8.830806 2.419595 34 1 0 0.815546 6.482138 4.667169 35 1 0 -0.478160 10.461962 4.602266 36 1 0 3.661871 8.394633 6.688464 37 1 0 0.371263 4.765979 9.311862 38 1 0 0.130217 5.471124 11.441988 39 1 0 -0.462001 6.420125 13.636360 40 1 0 1.113188 10.229583 12.422710 41 1 0 1.699627 9.270365 10.204459 42 1 0 5.293349 8.179796 4.814260 43 1 0 5.569282 6.427054 4.988191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111176 0.000000 3 F 5.954805 5.269366 0.000000 4 O 2.826247 4.944364 4.194373 0.000000 5 H 3.703519 5.108191 4.277414 0.977941 0.000000 6 N 7.600811 7.055900 3.899028 4.838568 4.142579 7 N 5.592182 6.039712 3.905256 2.769404 1.965748 8 N 5.643088 6.204153 2.870051 2.963215 2.539212 9 N 2.567542 5.645308 5.410771 4.189838 5.146894 10 N 9.356391 11.776066 12.392190 11.733539 12.703621 11 C 6.840882 6.565051 4.346984 4.040898 3.192603 12 C 6.907599 6.811685 2.883158 4.265868 3.791396 13 C 4.692697 6.145020 2.742553 2.420676 2.508013 14 C 3.351386 4.913663 2.964326 1.379851 1.913075 15 C 3.667030 3.698146 2.426946 2.479642 2.928759 16 C 3.523436 2.337839 3.592273 2.813086 3.152957 17 C 4.616572 1.339712 3.980621 4.140614 4.377052 18 C 5.541579 2.408988 3.569895 5.053527 5.331732 19 C 5.742120 3.561350 2.349125 4.832892 5.084328 20 C 5.089342 4.066245 1.350631 3.788393 4.040251 21 C 2.868389 4.857859 3.290736 2.400890 3.210244 22 C 1.744223 4.999658 4.714777 2.896900 3.853786 23 C 1.714856 5.955031 7.093514 4.491717 5.401082 24 C 2.544650 6.148646 6.719587 4.924662 5.887828 25 C 3.990479 7.186313 7.789172 6.379465 7.346572 26 C 4.704951 8.093528 9.123498 7.339313 8.292501 27 C 6.080837 9.182244 10.178675 8.674253 9.634578 28 C 6.767276 9.460436 10.077307 9.149284 10.118833 29 C 6.301408 8.708012 8.894196 8.408574 9.369333 30 C 4.984690 7.551984 7.670452 7.023896 7.983273 31 C 8.201371 10.727564 11.344749 10.580452 11.550384 32 H 7.353600 6.849235 5.312848 4.622741 3.684259 33 H 7.406804 7.274191 2.636084 4.949113 4.629912 34 H 2.937767 2.589710 4.464200 2.444256 2.783276 35 H 6.131827 2.693582 4.501120 6.009687 6.344056 36 H 3.746831 5.600246 3.120450 3.330844 4.069389 37 H 2.446240 6.533821 8.120389 5.261258 6.112229 38 H 4.426517 8.121106 9.446605 7.186949 8.107102 39 H 6.781202 9.962511 11.192840 9.467076 10.414488 40 H 7.129269 9.175214 9.048485 9.032855 9.976897 41 H 4.916755 7.105069 6.747045 6.577909 7.510283 42 H 5.281071 6.501221 2.250406 3.355810 3.543344 43 H 4.721235 6.970912 3.798037 2.593360 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192468 6.626478 6.143231 0.000000 10 N 15.698030 14.238666 13.664835 7.617197 0.000000 11 C 1.354237 1.321240 2.087673 7.827294 15.433463 12 C 1.319978 2.199025 1.342794 7.193372 14.600195 13 C 3.609803 2.430087 1.453920 4.889185 12.326515 14 C 4.486474 2.880745 2.439665 3.775064 11.375421 15 C 4.934561 3.746030 3.279892 3.615629 11.003953 16 C 5.574424 4.251371 4.213254 4.035654 11.158498 17 C 6.172444 5.211322 5.150306 4.823672 11.395099 18 C 6.436895 5.876182 5.513556 5.078568 11.246566 19 C 5.639478 5.326494 4.703837 5.040866 11.478289 20 C 4.723897 4.232978 3.487768 4.552413 11.529584 21 C 5.787410 4.346201 3.763530 2.408533 9.952748 22 C 7.089600 5.401371 5.044121 1.299799 8.874725 23 C 9.188482 7.251503 7.173744 2.306892 7.769132 24 C 9.305873 7.568109 7.248029 1.377289 6.864806 25 C 10.636286 8.980639 8.574182 2.458631 5.389957 26 C 11.809472 10.034543 9.734396 3.739741 4.831925 27 C 13.046625 11.337581 10.969832 4.878116 3.509088 28 C 13.227084 11.690747 11.177355 5.072406 2.596084 29 C 12.199739 10.809095 10.191121 4.224501 3.511077 30 C 10.870110 9.435232 8.851038 2.838961 4.834822 31 C 14.590725 13.100121 12.550108 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587241 16.199886 33 H 2.150171 3.226541 2.130195 7.327886 14.507256 34 H 5.887571 4.241421 4.478798 4.138239 11.253161 35 H 7.485982 6.960718 6.590429 5.458443 10.935053 36 H 6.039366 4.893830 4.043422 2.559219 9.706379 37 H 10.045543 8.026959 8.065920 3.349602 7.732674 38 H 11.842603 9.939723 9.776935 4.093361 5.635993 39 H 13.956360 12.175162 11.872979 5.844345 3.485513 40 H 12.526351 11.291997 10.572939 4.859941 3.488831 41 H 10.094536 8.810790 8.125416 2.462808 5.655025 42 H 3.931536 3.305122 2.068511 4.940596 12.117730 43 H 4.149553 2.779422 2.084640 5.089600 12.393372 11 12 13 14 15 11 C 0.000000 12 C 2.089941 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066964 3.616543 1.516420 0.000000 15 C 4.676447 4.121070 2.677142 1.553054 0.000000 16 C 5.084964 5.052644 3.893976 2.587387 1.485554 17 C 5.818154 5.750218 4.987495 3.821169 2.458094 18 C 6.383569 5.879918 5.296541 4.360878 2.818451 19 C 5.803998 4.925492 4.470898 3.850267 2.411077 20 C 4.852961 3.857255 3.146965 2.660952 1.475788 21 C 5.493306 4.794938 2.597010 1.473003 1.573814 22 C 6.621919 6.175717 3.877499 2.617573 2.674752 23 C 8.504894 8.400171 6.078518 4.784725 4.870686 24 C 8.806226 8.377459 6.026156 4.829348 4.735230 25 C 10.208456 9.648532 7.300160 6.183181 5.981297 26 C 11.287503 10.866879 8.476189 7.327379 7.203217 27 C 12.582487 12.059992 9.678836 8.578321 8.383200 28 C 12.899459 12.168103 9.857103 8.844623 8.528431 29 C 11.976189 11.101381 8.873583 7.931215 7.533702 30 C 10.609630 9.796476 7.547504 6.560825 6.197720 31 C 14.300693 13.508031 11.218216 10.242797 9.892343 32 H 1.080182 3.133707 4.461612 4.886376 5.452444 33 H 3.149318 1.080264 2.877210 4.056276 4.413439 34 H 5.162600 5.477432 4.171669 2.768568 2.226983 35 H 7.455764 6.930100 6.315237 5.339875 3.789324 36 H 5.967241 4.896828 2.761733 2.186802 2.209698 37 H 9.274325 9.322546 7.023345 5.725124 5.841819 38 H 11.206997 10.976379 8.572888 7.378644 7.373168 39 H 13.433231 12.999201 10.594082 9.473657 9.324839 40 H 12.412891 11.386648 9.261944 8.416071 7.936767 41 H 9.936227 8.986120 6.835868 5.934067 5.485806 42 H 4.143720 2.666386 1.087470 2.175095 2.893810 43 H 3.891681 3.178657 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364172 1.328181 0.000000 21 C 2.637009 3.726089 4.042550 3.613488 2.649810 22 C 3.097461 4.134105 4.642043 4.571633 3.881652 23 C 4.721926 5.567234 6.298821 6.602578 6.140444 24 C 4.844722 5.579269 6.000365 6.180878 5.787925 25 C 6.109212 6.671933 6.904147 7.109112 6.860865 26 C 7.188771 7.741314 8.087588 8.399714 8.168854 27 C 8.398763 8.849404 9.062632 9.375804 9.234530 28 C 8.675153 9.027033 9.014314 9.239436 9.182003 29 C 7.814292 8.138838 7.978468 8.091712 8.048265 30 C 6.498176 6.920146 6.855311 6.943181 6.804786 31 C 10.044021 10.325506 10.229818 10.459387 10.468115 32 H 5.624423 6.287749 6.981513 6.550971 5.703995 33 H 5.514429 6.119470 5.998740 4.877371 3.860808 34 H 1.082869 2.109426 3.402668 3.826424 3.433660 35 H 3.300078 2.196510 1.088147 2.160385 3.330342 36 H 3.479059 4.380041 4.355799 3.681818 2.727958 37 H 5.539049 6.326090 7.147852 7.559103 7.142763 38 H 7.240728 7.868256 8.398480 8.772552 8.478654 39 H 9.265795 9.718606 10.004027 10.373719 10.232421 40 H 8.309706 8.546251 8.204856 8.237479 8.268687 41 H 5.939106 6.334942 6.119361 6.073881 5.937214 42 H 4.303687 5.240185 5.250430 4.226602 2.929206 43 H 4.676738 5.873085 6.280573 5.507605 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096662 4.721585 3.025696 2.507503 1.400685 27 C 7.281074 5.973335 4.408637 3.778660 2.421837 28 C 7.448242 6.305877 5.210211 4.268738 2.793874 29 C 6.485279 5.516001 4.953158 3.763723 2.421259 30 C 5.124016 4.129921 3.771599 2.484610 1.400184 31 C 8.829332 7.726951 6.624586 5.707198 4.232346 32 H 6.324201 7.341394 9.051950 9.477342 10.910685 33 H 4.998294 6.448934 8.781626 8.594250 9.768839 34 H 2.970095 3.079337 4.282566 4.706830 6.058639 35 H 4.837284 5.239379 6.648695 6.261096 6.979153 36 H 1.085567 2.128807 4.482898 3.905457 4.935767 37 H 4.930873 3.482096 1.079996 2.211059 2.944127 38 H 6.291637 4.839811 2.726310 2.734086 2.161074 39 H 8.226950 6.869241 5.072842 4.655652 3.406704 40 H 6.948305 6.154770 5.896351 4.634406 3.406192 41 H 4.465001 3.728537 4.034518 2.672443 2.145048 42 H 2.753040 4.145750 6.481580 6.199498 7.340951 43 H 3.075690 4.099449 6.078721 6.108580 7.375736 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927224 13.250780 13.642153 12.773119 11.395615 33 H 11.046010 12.168959 12.156565 11.015738 9.766489 34 H 6.992520 8.273408 8.721543 8.003327 6.670842 35 H 8.112521 8.971597 8.841811 7.823226 6.825726 36 H 6.254506 7.317540 7.301006 6.214584 4.925012 37 H 2.915604 4.249231 5.284295 5.309001 4.310470 38 H 1.084783 2.134148 3.386606 3.872687 3.402174 39 H 2.150181 1.084158 2.154487 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599238 9.712150 9.736591 8.651632 7.385962 43 H 8.464789 9.675979 9.927475 9.023863 7.714106 31 32 33 34 35 31 C 0.000000 32 H 15.057682 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120211 5.568077 6.084500 0.000000 35 H 9.972298 8.027430 6.989957 4.185318 0.000000 36 H 8.620002 6.894577 4.867185 3.980557 5.076015 37 H 6.627181 9.741465 9.759457 4.971495 7.439491 38 H 4.588163 11.771714 11.254497 6.884039 8.488839 39 H 2.671707 14.061522 13.147403 9.059932 9.897048 40 H 2.672988 13.255525 11.202638 8.618605 7.984092 41 H 4.603758 10.770558 8.884711 6.262379 6.127579 42 H 11.043859 5.193270 2.569259 4.791074 6.209955 43 H 11.286520 4.795491 3.539415 4.764881 7.280177 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604202 2.256716 0.000000 39 H 8.317347 4.704446 2.463046 0.000000 40 H 6.537920 6.330782 4.956913 4.297225 0.000000 41 H 4.120623 4.780248 4.292874 4.957262 2.486895 42 H 2.494096 7.490627 8.827322 10.679417 8.919859 43 H 3.224983 6.962234 8.494041 10.543588 9.465098 41 42 43 41 H 0.000000 42 H 6.569507 0.000000 43 H 7.090001 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253069 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4351124922 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000093 -0.000064 0.000042 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2235 2151. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2240 2149. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001893 -0.000000357 0.000000103 2 9 -0.000000800 -0.000002822 0.000000333 3 9 -0.000002114 0.000001217 -0.000000235 4 8 0.000001304 0.000000719 0.000000050 5 1 0.000001419 0.000000773 -0.000000063 6 7 -0.000000571 0.000002231 -0.000000382 7 7 0.000000745 0.000001728 -0.000000271 8 7 0.000000004 0.000002041 -0.000000312 9 7 0.000000290 -0.000000128 0.000000033 10 7 -0.000000350 -0.000001664 0.000000196 11 6 0.000000346 0.000001593 -0.000000221 12 6 -0.000000859 0.000002548 -0.000000253 13 6 -0.000000038 0.000002139 -0.000000334 14 6 0.000000337 0.000001121 -0.000000231 15 6 -0.000000594 -0.000000034 -0.000000062 16 6 -0.000000293 -0.000000975 0.000000123 17 6 -0.000000827 -0.000001896 0.000000336 18 6 -0.000002152 -0.000001539 0.000000078 19 6 -0.000002328 -0.000000586 -0.000000019 20 6 -0.000001622 0.000000323 -0.000000197 21 6 -0.000000221 0.000000638 -0.000000072 22 6 0.000000642 0.000000084 -0.000000030 23 6 0.000001866 -0.000000826 0.000000217 24 6 0.000000945 -0.000000576 0.000000174 25 6 0.000000675 -0.000000798 0.000000199 26 6 0.000001481 -0.000001221 0.000000224 27 6 0.000001207 -0.000001359 0.000000329 28 6 0.000000156 -0.000001300 0.000000131 29 6 -0.000000695 -0.000000832 0.000000133 30 6 -0.000000423 -0.000000648 0.000000051 31 6 -0.000000233 -0.000001428 0.000000250 32 1 0.000000871 0.000001446 -0.000000219 33 1 -0.000001538 0.000002906 -0.000000520 34 1 0.000000638 -0.000001124 0.000000183 35 1 -0.000002629 -0.000002175 0.000000237 36 1 -0.000000685 0.000001223 -0.000000222 37 1 0.000002520 -0.000001370 0.000000369 38 1 0.000002294 -0.000001499 0.000000334 39 1 0.000001781 -0.000001842 0.000000389 40 1 -0.000001475 -0.000000604 0.000000007 41 1 -0.000000964 -0.000000214 -0.000000049 42 1 -0.000000732 0.000002442 -0.000000407 43 1 0.000000728 0.000002646 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002906 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 0.000000173 RMS 0.000000043 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 78 97 DE= -3.91D-11 DEPred=-3.08D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00116 0.00248 0.00312 0.00748 0.01044 Eigenvalues --- 0.01308 0.01612 0.01656 0.01700 0.01812 Eigenvalues --- 0.01888 0.01922 0.02005 0.02073 0.02090 Eigenvalues --- 0.02138 0.02147 0.02163 0.02180 0.02193 Eigenvalues --- 0.02207 0.02227 0.02281 0.02374 0.02465 Eigenvalues --- 0.02514 0.02541 0.02619 0.02655 0.03300 Eigenvalues --- 0.03365 0.03719 0.04559 0.05313 0.05806 Eigenvalues --- 0.05977 0.06217 0.06540 0.07226 0.07508 Eigenvalues --- 0.08242 0.08716 0.09211 0.10326 0.12300 Eigenvalues --- 0.13229 0.14468 0.15273 0.15821 0.15958 Eigenvalues --- 0.16003 0.16009 0.16017 0.16031 0.16148 Eigenvalues --- 0.16176 0.17246 0.18290 0.20374 0.21479 Eigenvalues --- 0.21998 0.22222 0.22599 0.22982 0.23762 Eigenvalues --- 0.23841 0.24264 0.24470 0.24698 0.24980 Eigenvalues --- 0.25085 0.25463 0.25990 0.27296 0.28694 Eigenvalues --- 0.29247 0.29869 0.30752 0.31394 0.32860 Eigenvalues --- 0.33357 0.33503 0.34266 0.34622 0.34923 Eigenvalues --- 0.35117 0.35211 0.35292 0.35392 0.35440 Eigenvalues --- 0.35472 0.35545 0.35652 0.35917 0.35959 Eigenvalues --- 0.36146 0.36904 0.37705 0.40147 0.42443 Eigenvalues --- 0.42485 0.43894 0.45779 0.46064 0.46290 Eigenvalues --- 0.46938 0.48043 0.48648 0.49249 0.49476 Eigenvalues --- 0.50865 0.51382 0.52012 0.52775 0.53943 Eigenvalues --- 0.54969 0.56020 0.57030 0.59513 0.61454 Eigenvalues --- 0.64344 0.67359 1.29692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.64251267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48214 0.51786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 -0.00000 0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 -0.00000 0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 -0.00000 -0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 -0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 -0.00000 -0.00000 0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 -0.00000 -0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 0.00000 0.00000 -0.00000 0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 -0.00000 -0.00000 2.64691 R38 2.64597 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 -0.00000 0.00000 2.04994 R41 2.64498 -0.00000 -0.00000 0.00000 -0.00000 2.64498 R42 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R43 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 -0.00000 0.00000 2.71832 R45 2.62074 0.00000 -0.00000 0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 0.00000 1.87155 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 0.00000 0.00000 -0.00000 0.00000 1.91040 A6 2.09538 -0.00000 -0.00000 0.00000 0.00000 2.09538 A7 2.27737 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 0.00000 -0.00000 0.00000 -0.00000 1.95016 A9 2.00083 -0.00000 -0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 -0.00000 0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 0.00000 -0.00000 0.00000 0.00000 2.21553 A14 2.14166 0.00000 0.00000 -0.00000 0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 -0.00000 -0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 -0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 -0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 3.08565 D55 -2.44256 -0.00000 0.00000 0.00000 0.00001 -2.44255 D56 0.53888 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27785 -0.00000 0.00000 0.00001 0.00001 1.27786 D58 -2.02389 0.00000 0.00000 0.00000 0.00001 -2.02388 D59 -0.19089 0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54821 0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 -0.00000 0.00000 0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53947 0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 -0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 0.00000 -0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 D73 2.71971 0.00000 -0.00000 -0.00000 -0.00000 2.71971 D74 -0.25449 0.00000 -0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14571 -0.00000 -0.00001 -0.00000 -0.00001 -0.14572 D76 2.98318 -0.00000 -0.00001 -0.00000 -0.00001 2.98317 D77 1.17054 0.00000 -0.00001 -0.00000 -0.00001 1.17053 D78 -1.98376 -0.00000 -0.00001 -0.00000 -0.00001 -1.98377 D79 -2.75769 0.00000 -0.00001 -0.00000 -0.00001 -2.75770 D80 0.37120 0.00000 -0.00001 -0.00000 -0.00001 0.37119 D81 0.01200 -0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 0.00000 -0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12439 0.00000 0.00001 0.00000 0.00001 -3.12438 D84 0.00884 0.00000 0.00000 -0.00000 0.00000 0.00885 D85 -3.00631 0.00000 0.00005 -0.00000 0.00005 -3.00627 D86 0.13596 0.00000 0.00005 -0.00000 0.00005 0.13601 D87 0.14399 0.00000 0.00005 -0.00000 0.00005 0.14404 D88 -2.99692 0.00000 0.00005 -0.00000 0.00005 -2.99687 D89 -3.13339 -0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01859 0.00000 0.00001 0.00000 0.00001 0.01860 D91 0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00001 -0.00000 0.00001 -3.12367 D93 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13672 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.774294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578328 5.333672 7.261301 2 9 0 -1.127518 7.968446 3.817413 3 9 0 3.875573 9.622282 3.827617 4 8 0 3.099155 5.642119 4.899178 5 1 0 3.278958 5.389134 3.971796 6 7 0 5.299213 7.394290 0.962001 7 7 0 4.424369 5.993434 2.492939 8 7 0 4.969129 7.070868 3.098481 9 7 0 2.035437 7.549764 8.474667 10 7 0 -0.329110 9.373863 15.482040 11 6 0 4.644344 6.235770 1.212877 12 6 0 5.481511 7.894431 2.169878 13 6 0 4.924533 7.192403 4.546626 14 6 0 3.516943 6.947937 5.055011 15 6 0 2.405365 8.022702 4.909236 16 6 0 1.045694 7.535067 4.562280 17 6 0 0.101544 8.395017 4.137217 18 6 0 0.338426 9.827048 4.264441 19 6 0 1.627517 10.192308 4.201388 20 6 0 2.655283 9.363439 4.345397 21 6 0 3.040042 7.600899 6.286247 22 6 0 2.257437 6.937831 7.349620 23 6 0 0.953183 5.546238 8.843938 24 6 0 1.296779 6.773813 9.340235 25 6 0 0.946971 7.315623 10.666763 26 6 0 0.339281 6.516342 11.643379 27 6 0 0.007403 7.041419 12.882009 28 6 0 0.286484 8.384021 13.162362 29 6 0 0.898675 9.190803 12.197730 30 6 0 1.225257 8.656065 10.960513 31 6 0 -0.054515 8.932879 14.447538 32 1 0 4.320338 5.552489 0.441554 33 1 0 5.958827 8.830797 2.419599 34 1 0 0.815538 6.482150 4.667151 35 1 0 -0.478150 10.461981 4.602270 36 1 0 3.661862 8.394635 6.688463 37 1 0 0.371225 4.765997 9.311847 38 1 0 0.130294 5.471100 11.442014 39 1 0 -0.461918 6.420095 13.636391 40 1 0 1.113123 10.229599 12.422691 41 1 0 1.699554 9.270387 10.204435 42 1 0 5.293345 8.179793 4.814264 43 1 0 5.569274 6.427050 4.988203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111164 0.000000 3 F 5.954805 5.269363 0.000000 4 O 2.826248 4.944368 4.194373 0.000000 5 H 3.703520 5.108201 4.277415 0.977941 0.000000 6 N 7.600809 7.055912 3.899032 4.838566 4.142577 7 N 5.592183 6.039731 3.905264 2.769405 1.965748 8 N 5.643089 6.204161 2.870056 2.963214 2.539210 9 N 2.567542 5.645316 5.410777 4.189836 5.146894 10 N 9.356390 11.776085 12.392202 11.733537 12.703620 11 C 6.840882 6.565072 4.346992 4.040897 3.192602 12 C 6.907598 6.811690 2.883159 4.265866 3.791394 13 C 4.692700 6.145023 2.742555 2.420677 2.508012 14 C 3.351387 4.913664 2.964328 1.379851 1.913075 15 C 3.667026 3.698146 2.426946 2.479641 2.928761 16 C 3.523429 2.337839 3.592271 2.813087 3.152962 17 C 4.616560 1.339712 3.980619 4.140617 4.377060 18 C 5.541566 2.408988 3.569895 5.053528 5.331740 19 C 5.742110 3.561350 2.349125 4.832892 5.084334 20 C 5.089337 4.066245 1.350631 3.788393 4.040254 21 C 2.868389 4.857857 3.290739 2.400890 3.210244 22 C 1.744223 4.999657 4.714780 2.896899 3.853786 23 C 1.714856 5.955028 7.093517 4.491717 5.401081 24 C 2.544650 6.148653 6.719592 4.924660 5.887827 25 C 3.990478 7.186325 7.789179 6.379463 7.346571 26 C 4.704950 8.093568 9.123507 7.339306 8.292496 27 C 6.080836 9.182283 10.178685 8.674247 9.634574 28 C 6.767275 9.460452 10.077317 9.149281 10.118831 29 C 6.301407 8.708003 8.894206 8.408575 9.369334 30 C 4.984689 7.551969 7.670460 7.023897 7.983275 31 C 8.201370 10.727582 11.344761 10.580449 11.550383 32 H 7.353601 6.849263 5.312858 4.622741 3.684259 33 H 7.406803 7.274188 2.636079 4.949111 4.629909 34 H 2.937765 2.589710 4.464198 2.444257 2.783278 35 H 6.131810 2.693584 4.501120 6.009686 6.344063 36 H 3.746832 5.600243 3.120454 3.330844 4.069389 37 H 2.446241 6.533813 8.120391 5.261259 6.112230 38 H 4.426517 8.121168 9.446612 7.186938 8.107093 39 H 6.781202 9.962567 11.192850 9.467068 10.414482 40 H 7.129268 9.175188 9.048495 9.032858 9.976901 41 H 4.916753 7.105028 6.747051 6.577914 7.510288 42 H 5.281074 6.501220 2.250406 3.355811 3.543344 43 H 4.721240 6.970916 3.798038 2.593363 2.712177 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143230 0.000000 10 N 15.698034 14.238667 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433467 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430087 1.453920 4.889181 12.326509 14 C 4.486474 2.880748 2.439665 3.775064 11.375421 15 C 4.934564 3.746038 3.279895 3.615635 11.003962 16 C 5.574428 4.251383 4.213257 4.035664 11.158513 17 C 6.172456 5.211341 5.150314 4.823678 11.395114 18 C 6.436911 5.876202 5.513565 5.078570 11.246578 19 C 5.639493 5.326511 4.703845 5.040868 11.478299 20 C 4.723905 4.232990 3.487774 4.552417 11.529594 21 C 5.787412 4.346204 3.763531 2.408533 9.952749 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188482 7.251504 7.173744 2.306892 7.769131 24 C 9.305873 7.568109 7.248027 1.377289 6.864805 25 C 10.636287 8.980640 8.574180 2.458631 5.389956 26 C 11.809469 10.034537 9.734387 3.739738 4.831925 27 C 13.046623 11.337577 10.969823 4.878115 3.509088 28 C 13.227086 11.690748 11.177354 5.072406 2.596084 29 C 12.199746 10.809101 10.191126 4.224504 3.511077 30 C 10.870116 9.435239 8.851043 2.838965 4.834822 31 C 14.590728 13.100121 12.550107 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199892 33 H 2.150171 3.226541 2.130195 7.327884 14.507255 34 H 5.887569 4.241427 4.478798 4.138252 11.253180 35 H 7.486000 6.960739 6.590438 5.458441 10.935063 36 H 6.039369 4.893833 4.043424 2.559217 9.706377 37 H 10.045542 8.026961 8.065921 3.349602 7.732670 38 H 11.842594 9.939711 9.776918 4.093356 5.635994 39 H 13.956355 12.175154 11.872967 5.844342 3.485513 40 H 12.526361 11.292007 10.572949 4.859945 3.488831 41 H 10.094546 8.810801 8.125428 2.462815 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117725 43 H 4.149552 2.779419 2.084640 5.089590 12.393356 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616542 1.516420 0.000000 15 C 4.676454 4.121069 2.677142 1.553053 0.000000 16 C 5.084974 5.052644 3.893977 2.587388 1.485555 17 C 5.818174 5.750223 4.987497 3.821170 2.458094 18 C 6.383592 5.879926 5.296542 4.360878 2.818451 19 C 5.804019 4.925499 4.470898 3.850266 2.411076 20 C 4.852974 3.857257 3.146965 2.660952 1.475788 21 C 5.493309 4.794938 2.597009 1.473003 1.573813 22 C 6.621921 6.175716 3.877497 2.617573 2.674753 23 C 8.504894 8.400170 6.078517 4.784725 4.870686 24 C 8.806227 8.377458 6.026152 4.829347 4.735234 25 C 10.208458 9.648530 7.300155 6.183180 5.981303 26 C 11.287501 10.866871 8.476173 7.327374 7.203229 27 C 12.582486 12.059986 9.678821 8.578317 8.383212 28 C 12.899462 12.168102 9.857097 8.844622 8.528440 29 C 11.976196 11.101387 8.873586 7.931218 7.533705 30 C 10.609637 9.796481 7.547509 6.560829 6.197721 31 C 14.300697 13.508031 11.218210 10.242796 9.892352 32 H 1.080182 3.133708 4.461612 4.886379 5.452454 33 H 3.149318 1.080264 2.877210 4.056274 4.413434 34 H 5.162603 5.477428 4.171669 2.768570 2.226983 35 H 7.455789 6.930108 6.315237 5.339873 3.789323 36 H 5.967245 4.896830 2.761732 2.186802 2.209698 37 H 9.274325 9.322546 7.023347 5.725125 5.841818 38 H 11.206990 10.976364 8.572863 7.378634 7.373181 39 H 13.433228 12.999191 10.594062 9.473650 9.324854 40 H 12.412901 11.386659 9.261954 8.416078 7.936767 41 H 9.936237 8.986132 6.835884 5.934075 5.485801 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891680 3.178658 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042544 3.613483 2.649809 22 C 3.097463 4.134103 4.642038 4.571628 3.881651 23 C 4.721927 5.567230 6.298813 6.602572 6.140443 24 C 4.844730 5.579274 6.000365 6.180877 5.787928 25 C 6.109224 6.671943 6.904152 7.109116 6.860871 26 C 7.188796 7.741345 8.087615 8.399732 8.168866 27 C 8.398787 8.849435 9.062659 9.375823 9.234544 28 C 8.675167 9.027046 9.014323 9.239443 9.182012 29 C 7.814293 8.138831 7.978456 8.091706 8.048268 30 C 6.498173 6.920133 6.855293 6.943170 6.804786 31 C 10.044036 10.325520 10.229829 10.459396 10.468125 32 H 5.624437 6.287775 6.981543 6.550997 5.704011 33 H 5.514424 6.119468 5.998739 4.877370 3.860804 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355792 3.681811 2.727956 37 H 5.539048 6.326082 7.147840 7.559094 7.142761 38 H 7.240763 7.868302 8.398521 8.772579 8.478670 39 H 9.265827 9.718648 10.004066 10.373746 10.232439 40 H 8.309699 8.546231 8.204830 8.237463 8.268686 41 H 5.939089 6.334907 6.119319 6.073853 5.937205 42 H 4.303686 5.240183 5.250427 4.226598 2.929203 43 H 4.676740 5.873087 6.280573 5.507603 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096658 4.721583 3.025698 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210209 4.268737 2.793873 29 C 6.485282 5.516003 4.953155 3.763722 2.421258 30 C 5.124020 4.129923 3.771595 2.484610 1.400184 31 C 8.829333 7.726951 6.624584 5.707197 4.232345 32 H 6.324206 7.341397 9.051952 9.477345 10.910690 33 H 4.998292 6.448932 8.781625 8.594247 9.768837 34 H 2.970099 3.079344 4.282572 4.706844 6.058655 35 H 4.837276 5.239370 6.648683 6.261092 6.979155 36 H 1.085567 2.128806 4.482898 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291630 4.839806 2.726314 2.734085 2.161074 39 H 8.226946 6.869238 5.072844 4.655651 3.406704 40 H 6.948311 6.154773 5.896347 4.634406 3.406192 41 H 4.465008 3.728541 4.034514 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199495 7.340947 43 H 3.075688 4.099446 6.078719 6.108571 7.375724 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927226 13.250783 13.642159 12.773127 11.395622 33 H 11.046000 12.168950 12.156563 11.015743 9.766495 34 H 6.992550 8.273437 8.721560 8.003333 6.670845 35 H 8.112551 8.971627 8.841818 7.823206 6.825699 36 H 6.254496 7.317532 7.301004 6.214588 4.925017 37 H 2.915608 4.249231 5.284291 5.308995 4.310463 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599223 9.712137 9.736586 8.651638 7.385970 43 H 8.464761 9.675952 9.927461 9.023864 7.714109 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120229 5.568084 6.084493 0.000000 35 H 9.972307 8.027462 6.989956 4.185319 0.000000 36 H 8.620000 6.894582 4.867185 3.980560 5.076005 37 H 6.627177 9.741466 9.759456 4.971499 7.439475 38 H 4.588163 11.771712 11.254480 6.884079 8.488886 39 H 2.671707 14.061524 13.147391 9.059968 9.897093 40 H 2.672988 13.255535 11.202649 8.618603 7.984054 41 H 4.603759 10.770567 8.884724 6.262369 6.127523 42 H 11.043854 5.193271 2.569259 4.791074 6.209950 43 H 11.286505 4.795489 3.539417 4.764884 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604186 2.256729 0.000000 39 H 8.317336 4.704450 2.463047 0.000000 40 H 6.537930 6.330774 4.956913 4.297225 0.000000 41 H 4.120638 4.780240 4.292873 4.957262 2.486895 42 H 2.494096 7.490629 8.827297 10.679397 8.919872 43 H 3.224980 6.962235 8.493999 10.543553 9.465108 41 42 43 41 H 0.000000 42 H 6.569526 0.000000 43 H 7.090020 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253063 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4346785696 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000051 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2179 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2878 1790. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001847 -0.000000522 0.000000138 2 9 -0.000000663 -0.000002782 0.000000382 3 9 -0.000001946 0.000001220 -0.000000338 4 8 0.000001283 0.000000629 0.000000009 5 1 0.000001428 0.000000792 -0.000000070 6 7 -0.000000586 0.000002262 -0.000000386 7 7 0.000000728 0.000001593 -0.000000243 8 7 -0.000000113 0.000002009 -0.000000280 9 7 0.000000172 -0.000000021 0.000000086 10 7 -0.000000390 -0.000001646 0.000000206 11 6 0.000000408 0.000001794 -0.000000132 12 6 -0.000000788 0.000002504 -0.000000502 13 6 0.000000091 0.000002116 -0.000000359 14 6 0.000000354 0.000000941 -0.000000180 15 6 -0.000000523 0.000000132 -0.000000009 16 6 -0.000000240 -0.000001093 0.000000165 17 6 -0.000001182 -0.000001808 0.000000191 18 6 -0.000001839 -0.000001403 0.000000079 19 6 -0.000002297 -0.000000898 -0.000000002 20 6 -0.000002051 0.000000684 -0.000000222 21 6 -0.000000102 0.000000681 -0.000000086 22 6 0.000000556 0.000000086 0.000000066 23 6 0.000001907 -0.000000858 0.000000258 24 6 0.000000968 -0.000000591 0.000000074 25 6 0.000000682 -0.000000818 0.000000137 26 6 0.000001442 -0.000001274 0.000000239 27 6 0.000001144 -0.000001468 0.000000292 28 6 0.000000134 -0.000001247 0.000000161 29 6 -0.000000632 -0.000000794 0.000000098 30 6 -0.000000360 -0.000000595 0.000000065 31 6 -0.000000179 -0.000001438 0.000000278 32 1 0.000000845 0.000001471 -0.000000175 33 1 -0.000001531 0.000002899 -0.000000504 34 1 0.000000612 -0.000001261 0.000000215 35 1 -0.000002690 -0.000002195 0.000000246 36 1 -0.000000643 0.000001240 -0.000000207 37 1 0.000002578 -0.000001338 0.000000333 38 1 0.000002241 -0.000001445 0.000000332 39 1 0.000001735 -0.000001828 0.000000372 40 1 -0.000001437 -0.000000615 0.000000024 41 1 -0.000000931 -0.000000240 -0.000000007 42 1 -0.000000724 0.000002468 -0.000000389 43 1 0.000000693 0.000002654 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002899 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000046 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 78 98 DE= 3.32D-11 DEPred=-2.77D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00179 0.00228 0.00313 0.00746 0.01031 Eigenvalues --- 0.01329 0.01611 0.01650 0.01708 0.01811 Eigenvalues --- 0.01888 0.01923 0.02004 0.02074 0.02091 Eigenvalues --- 0.02138 0.02148 0.02164 0.02182 0.02193 Eigenvalues --- 0.02207 0.02226 0.02280 0.02375 0.02464 Eigenvalues --- 0.02526 0.02542 0.02618 0.02656 0.03294 Eigenvalues --- 0.03363 0.03720 0.04605 0.05283 0.05808 Eigenvalues --- 0.05948 0.06213 0.06540 0.07234 0.07459 Eigenvalues --- 0.08244 0.08721 0.09217 0.10417 0.12323 Eigenvalues --- 0.13228 0.14476 0.15293 0.15820 0.15961 Eigenvalues --- 0.16003 0.16009 0.16018 0.16031 0.16145 Eigenvalues --- 0.16177 0.17242 0.18282 0.20370 0.21452 Eigenvalues --- 0.21997 0.22220 0.22614 0.22990 0.23750 Eigenvalues --- 0.23844 0.24265 0.24467 0.24689 0.24980 Eigenvalues --- 0.25072 0.25504 0.25987 0.27205 0.28741 Eigenvalues --- 0.29220 0.29869 0.30547 0.31412 0.32933 Eigenvalues --- 0.33371 0.33520 0.34283 0.34627 0.34931 Eigenvalues --- 0.35117 0.35207 0.35289 0.35393 0.35441 Eigenvalues --- 0.35473 0.35546 0.35640 0.35915 0.35964 Eigenvalues --- 0.36149 0.36978 0.37715 0.40158 0.42432 Eigenvalues --- 0.42487 0.43994 0.45765 0.45993 0.46229 Eigenvalues --- 0.46851 0.48035 0.48604 0.49157 0.49468 Eigenvalues --- 0.50896 0.51325 0.51906 0.52746 0.53931 Eigenvalues --- 0.54932 0.55965 0.57026 0.59537 0.61482 Eigenvalues --- 0.64369 0.67613 1.29727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.59160457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78787438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58506 -0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27737 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 -0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 -0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10516 0.00000 0.00000 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2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 -0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12432 -0.00000 0.00000 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2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38611 -0.00000 0.00000 -0.00000 -0.00000 -2.38611 D46 0.20133 -0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 -0.00000 0.00000 -0.00000 -0.00000 -2.89083 D48 0.26532 -0.00000 0.00000 -0.00000 -0.00000 0.26531 D49 -0.30398 0.00000 0.00000 -0.00000 -0.00000 -0.30399 D50 2.85215 0.00000 0.00000 -0.00000 -0.00000 2.85215 D51 2.26905 0.00000 0.00000 -0.00001 -0.00001 2.26904 D52 -0.85800 0.00000 0.00000 -0.00000 -0.00000 -0.85800 D53 0.10421 0.00000 0.00000 0.00001 0.00001 0.10422 D54 3.08565 -0.00000 0.00000 0.00000 0.00000 3.08566 D55 -2.44255 0.00000 0.00000 0.00001 0.00001 -2.44255 D56 0.53889 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 0.00000 0.00000 0.00001 0.00001 1.27787 D58 -2.02388 0.00000 0.00000 0.00001 0.00001 -2.02388 D59 -0.19088 0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00000 0.00000 -0.20459 D65 -0.01794 0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51687 -0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40517 -0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71971 -0.00000 0.00000 -0.00000 -0.00000 2.71970 D74 -0.25449 0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 -0.00000 0.00000 0.00000 0.00000 -0.14571 D76 2.98317 0.00000 0.00000 0.00000 0.00000 2.98318 D77 1.17053 -0.00000 0.00000 0.00000 0.00000 1.17053 D78 -1.98377 0.00000 0.00000 0.00000 0.00000 -1.98376 D79 -2.75770 -0.00000 0.00000 0.00000 0.00000 -2.75770 D80 0.37119 0.00000 0.00000 0.00000 0.00000 0.37119 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 -0.00000 0.00000 -0.00001 -0.00001 -3.12439 D84 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D85 -3.00627 -0.00000 0.00000 -0.00005 -0.00005 -3.00632 D86 0.13601 -0.00000 0.00000 -0.00005 -0.00005 0.13595 D87 0.14404 -0.00000 0.00000 -0.00006 -0.00006 0.14399 D88 -2.99687 -0.00000 0.00000 -0.00006 -0.00006 -2.99693 D89 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 -0.00001 -0.00001 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00001 -0.00001 -3.12368 D93 3.13487 -0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13672 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.284270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578351 5.333667 7.261306 2 9 0 -1.127526 7.968421 3.817432 3 9 0 3.875554 9.622284 3.827598 4 8 0 3.099169 5.642121 4.899182 5 1 0 3.278971 5.389135 3.971800 6 7 0 5.299210 7.394292 0.961997 7 7 0 4.424373 5.993439 2.492940 8 7 0 4.969130 7.070877 3.098478 9 7 0 2.035439 7.549767 8.474666 10 7 0 -0.329115 9.373868 15.482037 11 6 0 4.644346 6.235772 1.212877 12 6 0 5.481509 7.894438 2.169872 13 6 0 4.924535 7.192417 4.546622 14 6 0 3.516947 6.947942 5.055010 15 6 0 2.405363 8.022699 4.909236 16 6 0 1.045692 7.535055 4.562286 17 6 0 0.101534 8.394999 4.137228 18 6 0 0.338410 9.827032 4.264450 19 6 0 1.627498 10.192297 4.201388 20 6 0 2.655270 9.363436 4.345391 21 6 0 3.040045 7.600904 6.286246 22 6 0 2.257446 6.937832 7.349622 23 6 0 0.953201 5.546233 8.843942 24 6 0 1.296786 6.773812 9.340236 25 6 0 0.946972 7.315624 10.666762 26 6 0 0.339230 6.516358 11.643358 27 6 0 0.007351 7.041436 12.881988 28 6 0 0.286482 8.384024 13.162359 29 6 0 0.898723 9.190791 12.197747 30 6 0 1.225306 8.656052 10.960530 31 6 0 -0.054519 8.932883 14.447535 32 1 0 4.320340 5.552487 0.441557 33 1 0 5.958822 8.830806 2.419589 34 1 0 0.815544 6.482136 4.667159 35 1 0 -0.478167 10.461961 4.602285 36 1 0 3.661861 8.394644 6.688460 37 1 0 0.371254 4.765986 9.311854 38 1 0 0.130200 5.471128 11.441977 39 1 0 -0.462012 6.420125 13.636354 40 1 0 1.113209 10.229575 12.422722 41 1 0 1.699642 9.270363 10.204467 42 1 0 5.293339 8.179811 4.814256 43 1 0 5.569283 6.427071 4.988202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111161 0.000000 3 F 5.954807 5.269361 0.000000 4 O 2.826245 4.944371 4.194373 0.000000 5 H 3.703517 5.108205 4.277412 0.977941 0.000000 6 N 7.600807 7.055924 3.899028 4.838565 4.142576 7 N 5.592178 6.039736 3.905257 2.769403 1.965745 8 N 5.643086 6.204168 2.870053 2.963214 2.539210 9 N 2.567542 5.645303 5.410785 4.189836 5.146893 10 N 9.356391 11.776067 12.392211 11.733536 12.703619 11 C 6.840878 6.565081 4.346984 4.040896 3.192600 12 C 6.907597 6.811701 2.883158 4.265866 3.791393 13 C 4.692698 6.145026 2.742555 2.420677 2.508013 14 C 3.351385 4.913666 2.964329 1.379851 1.913075 15 C 3.667025 3.698147 2.426947 2.479641 2.928760 16 C 3.523428 2.337839 3.592270 2.813089 3.152964 17 C 4.616557 1.339712 3.980618 4.140619 4.377064 18 C 5.541564 2.408989 3.569895 5.053530 5.331742 19 C 5.742108 3.561349 2.349125 4.832891 5.084333 20 C 5.089338 4.066246 1.350631 3.788393 4.040253 21 C 2.868389 4.857855 3.290745 2.400890 3.210244 22 C 1.744223 4.999651 4.714786 2.896898 3.853785 23 C 1.714856 5.955017 7.093520 4.491715 5.401079 24 C 2.544650 6.148638 6.719599 4.924659 5.887826 25 C 3.990479 7.186307 7.789187 6.379462 7.346570 26 C 4.704951 8.093515 9.123512 7.339309 8.292498 27 C 6.080837 9.182234 10.178690 8.674249 9.634575 28 C 6.767276 9.460434 10.077325 9.149280 10.118830 29 C 6.301408 8.708017 8.894217 8.408571 9.369331 30 C 4.984690 7.551987 7.670471 7.023893 7.983272 31 C 8.201372 10.727564 11.344769 10.580449 11.550382 32 H 7.353596 6.849271 5.312848 4.622739 3.684257 33 H 7.406803 7.274201 2.636083 4.949112 4.629909 34 H 2.937764 2.589711 4.464196 2.444259 2.783280 35 H 6.131807 2.693585 4.501120 6.009687 6.344065 36 H 3.746832 5.600241 3.120464 3.330844 4.069390 37 H 2.446240 6.533805 8.120394 5.261255 6.112226 38 H 4.426517 8.121087 9.446615 7.186946 8.107098 39 H 6.781202 9.962498 11.192854 9.467073 10.414485 40 H 7.129270 9.175224 9.048508 9.032852 9.976897 41 H 4.916755 7.105079 6.747066 6.577907 7.510283 42 H 5.281073 6.501220 2.250408 3.355811 3.543344 43 H 4.721237 6.970920 3.798040 2.593364 2.712179 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192471 6.626478 6.143230 0.000000 10 N 15.698036 14.238665 13.664834 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433466 12 C 1.319978 2.199025 1.342794 7.193374 14.600199 13 C 3.609803 2.430087 1.453920 4.889182 12.326510 14 C 4.486474 2.880746 2.439665 3.775064 11.375421 15 C 4.934566 3.746035 3.279895 3.615633 11.003961 16 C 5.574434 4.251383 4.213260 4.035658 11.158507 17 C 6.172466 5.211344 5.150319 4.823668 11.395101 18 C 6.436922 5.876205 5.513570 5.078559 11.246564 19 C 5.639500 5.326511 4.703848 5.040862 11.478292 20 C 4.723908 4.232987 3.487774 4.552417 11.529595 21 C 5.787413 4.346203 3.763531 2.408533 9.952748 22 C 7.089601 5.401371 5.044121 1.299799 8.874725 23 C 9.188480 7.251500 7.173742 2.306892 7.769133 24 C 9.305874 7.568107 7.248027 1.377289 6.864806 25 C 10.636288 8.980637 8.574181 2.458631 5.389957 26 C 11.809473 10.034540 9.734395 3.739742 4.831925 27 C 13.046627 11.337579 10.969830 4.878117 3.509088 28 C 13.227088 11.690746 11.177354 5.072406 2.596085 29 C 12.199745 10.809095 10.191121 4.224501 3.511077 30 C 10.870115 9.435232 8.851037 2.838961 4.834823 31 C 14.590730 13.100119 12.550108 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587243 16.199889 33 H 2.150171 3.226541 2.130195 7.327889 14.507260 34 H 5.887573 4.241426 4.478800 4.138248 11.253175 35 H 7.486012 6.960741 6.590442 5.458427 10.935043 36 H 6.039371 4.893833 4.043425 2.559218 9.706377 37 H 10.045539 8.026954 8.065918 3.349602 7.732674 38 H 11.842602 9.939718 9.776933 4.093362 5.635994 39 H 13.956361 12.175158 11.872978 5.844345 3.485514 40 H 12.526358 11.291998 10.572938 4.859941 3.488831 41 H 10.094543 8.810791 8.125415 2.462807 5.655025 42 H 3.931536 3.305122 2.068511 4.940595 12.117727 43 H 4.149552 2.779422 2.084640 5.089591 12.393357 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066965 3.616543 1.516420 0.000000 15 C 4.676454 4.121073 2.677141 1.553053 0.000000 16 C 5.084977 5.052650 3.893979 2.587389 1.485555 17 C 5.818181 5.750233 4.987499 3.821171 2.458095 18 C 6.383599 5.879936 5.296543 4.360877 2.818451 19 C 5.804021 4.925507 4.470897 3.850264 2.411075 20 C 4.852973 3.857261 3.146964 2.660952 1.475789 21 C 5.493309 4.794940 2.597009 1.473003 1.573813 22 C 6.621919 6.175718 3.877497 2.617573 2.674752 23 C 8.504890 8.400170 6.078517 4.784724 4.870684 24 C 8.806225 8.377460 6.026153 4.829347 4.735232 25 C 10.208457 9.648533 7.300157 6.183180 5.981301 26 C 11.287501 10.866880 8.476186 7.327379 7.203220 27 C 12.582486 12.059994 9.678833 8.578321 8.383204 28 C 12.899461 12.168105 9.857098 8.844622 8.528438 29 C 11.976193 11.101384 8.873577 7.931214 7.533711 30 C 10.609634 9.796478 7.547498 6.560825 6.197728 31 C 14.300696 13.508034 11.218211 10.242796 9.892351 32 H 1.080182 3.133707 4.461613 4.886378 5.452452 33 H 3.149318 1.080264 2.877210 4.056276 4.413439 34 H 5.162604 5.477432 4.171670 2.768570 2.226984 35 H 7.455796 6.930119 6.315236 5.339872 3.789322 36 H 5.967245 4.896832 2.761732 2.186803 2.209699 37 H 9.274320 9.322544 7.023345 5.725123 5.841817 38 H 11.206993 10.976379 8.572888 7.378644 7.373167 39 H 13.433229 12.999202 10.594080 9.473656 9.324842 40 H 12.412897 11.386652 9.261937 8.416071 7.936778 41 H 9.936233 8.986123 6.835861 5.934067 5.485816 42 H 4.143720 2.666386 1.087470 2.175094 2.893806 43 H 3.891681 3.178656 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457057 0.000000 19 C 2.744026 2.358593 1.341322 0.000000 20 C 2.445560 2.739118 2.364173 1.328180 0.000000 21 C 2.637009 3.726085 4.042541 3.613480 2.649810 22 C 3.097460 4.134097 4.642032 4.571625 3.881652 23 C 4.721921 5.567222 6.298806 6.602567 6.140443 24 C 4.844723 5.579262 6.000353 6.180871 5.787928 25 C 6.109216 6.671928 6.904138 7.109108 6.860871 26 C 7.188770 7.741304 8.087574 8.399707 8.168857 27 C 8.398764 8.849397 9.062621 9.375799 9.234536 28 C 8.675160 9.027032 9.014308 9.239436 9.182012 29 C 7.814302 8.138842 7.978468 8.091717 8.048277 30 C 6.498186 6.920149 6.855309 6.943184 6.804797 31 C 10.044029 10.325507 10.229815 10.459389 10.468125 32 H 5.624438 6.287780 6.981548 6.550998 5.704008 33 H 5.514432 6.119480 5.998751 4.877380 3.860811 34 H 1.082869 2.109427 3.402670 3.826422 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380035 4.355788 3.681809 2.727959 37 H 5.539044 6.326076 7.147836 7.559091 7.142761 38 H 7.240723 7.868240 8.398461 8.772541 8.478655 39 H 9.265794 9.718596 10.004013 10.373713 10.232425 40 H 8.309720 8.546260 8.204862 8.237488 8.268702 41 H 5.939120 6.334950 6.119366 6.073889 5.937227 42 H 4.303685 5.240182 5.250424 4.226594 2.929200 43 H 4.676742 5.873089 6.280573 5.507602 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863256 3.586570 2.540365 1.474992 0.000000 26 C 6.096662 4.721585 3.025696 2.507503 1.400684 27 C 7.281074 5.973335 4.408637 3.778660 2.421837 28 C 7.448242 6.305877 5.210211 4.268738 2.793874 29 C 6.485279 5.516001 4.953158 3.763723 2.421259 30 C 5.124016 4.129921 3.771599 2.484610 1.400184 31 C 8.829333 7.726951 6.624587 5.707198 4.232346 32 H 6.324204 7.341395 9.051946 9.477341 10.910686 33 H 4.998295 6.448935 8.781626 8.594251 9.768842 34 H 2.970099 3.079342 4.282567 4.706837 6.058648 35 H 4.837270 5.239362 6.648672 6.261076 6.979135 36 H 1.085567 2.128807 4.482899 3.905456 4.935766 37 H 4.930873 3.482096 1.079996 2.211059 2.944127 38 H 6.291638 4.839811 2.726309 2.734086 2.161074 39 H 8.226951 6.869241 5.072842 4.655652 3.406704 40 H 6.948305 6.154770 5.896351 4.634406 3.406192 41 H 4.465000 3.728537 4.034519 2.672443 2.145048 42 H 2.753039 4.145750 6.481581 6.199497 7.340950 43 H 3.075687 4.099445 6.078719 6.108573 7.375726 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927223 13.250780 13.642156 12.773125 11.395619 33 H 11.046013 12.168962 12.156569 11.015741 9.766493 34 H 6.992525 8.273416 8.721555 8.003342 6.670857 35 H 8.112498 8.971576 8.841797 7.823218 6.825716 36 H 6.254506 7.317540 7.301005 6.214581 4.925009 37 H 2.915603 4.249230 5.284295 5.309002 4.310470 38 H 1.084783 2.134148 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405551 3.873815 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599239 9.712150 9.736589 8.651628 7.385958 43 H 8.464782 9.675970 9.927462 9.023847 7.714091 31 32 33 34 35 31 C 0.000000 32 H 15.057685 0.000000 33 H 13.447757 4.164686 0.000000 34 H 10.120224 5.568083 6.084498 0.000000 35 H 9.972286 8.027469 6.989968 4.185320 0.000000 36 H 8.620001 6.894581 4.867189 3.980561 5.075998 37 H 6.627181 9.741459 9.759457 4.971495 7.439468 38 H 4.588163 11.771710 11.254500 6.884040 8.488811 39 H 2.671707 14.061520 13.147406 9.059937 9.897024 40 H 2.672989 13.255533 11.202642 8.618623 7.984091 41 H 4.603759 10.770565 8.884714 6.262397 6.127577 42 H 11.043856 5.193270 2.569259 4.791073 6.209946 43 H 11.286506 4.795491 3.539414 4.764886 7.280173 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604204 2.256714 0.000000 39 H 8.317348 4.704445 2.463046 0.000000 40 H 6.537917 6.330783 4.956913 4.297225 0.000000 41 H 4.120618 4.780249 4.292874 4.957262 2.486895 42 H 2.494096 7.490629 8.827325 10.679418 8.919853 43 H 3.224978 6.962233 8.494038 10.543581 9.465079 41 42 43 41 H 0.000000 42 H 6.569501 0.000000 43 H 7.089983 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253065 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4349079536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000043 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2121 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2035 760. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001854 -0.000000380 0.000000136 2 9 -0.000000715 -0.000002780 0.000000387 3 9 -0.000002041 0.000001258 -0.000000271 4 8 0.000001347 0.000000712 -0.000000008 5 1 0.000001407 0.000000720 -0.000000089 6 7 -0.000000522 0.000002212 -0.000000366 7 7 0.000000800 0.000001689 -0.000000195 8 7 0.000000055 0.000002145 -0.000000276 9 7 0.000000237 -0.000000112 0.000000082 10 7 -0.000000414 -0.000001612 0.000000297 11 6 0.000000357 0.000001760 -0.000000380 12 6 -0.000000929 0.000002479 -0.000000390 13 6 -0.000000017 0.000002134 -0.000000305 14 6 0.000000270 0.000001076 -0.000000067 15 6 -0.000000752 0.000000152 -0.000000175 16 6 -0.000000155 -0.000000936 0.000000143 17 6 -0.000000812 -0.000001778 0.000000245 18 6 -0.000002410 -0.000001794 0.000000154 19 6 -0.000002427 -0.000000204 -0.000000114 20 6 -0.000001559 -0.000000110 0.000000026 21 6 -0.000000041 0.000000669 -0.000000127 22 6 0.000000600 0.000000077 -0.000000088 23 6 0.000001862 -0.000000878 0.000000297 24 6 0.000000927 -0.000000533 0.000000220 25 6 0.000000677 -0.000000836 0.000000147 26 6 0.000001478 -0.000001226 0.000000274 27 6 0.000001202 -0.000001511 0.000000278 28 6 0.000000112 -0.000001233 0.000000225 29 6 -0.000000653 -0.000000799 0.000000018 30 6 -0.000000412 -0.000000597 0.000000090 31 6 -0.000000129 -0.000001511 0.000000081 32 1 0.000000870 0.000001457 -0.000000159 33 1 -0.000001561 0.000002819 -0.000000527 34 1 0.000000622 -0.000001058 0.000000206 35 1 -0.000002544 -0.000002244 0.000000171 36 1 -0.000000702 0.000001171 -0.000000227 37 1 0.000002548 -0.000001346 0.000000349 38 1 0.000002299 -0.000001447 0.000000357 39 1 0.000001795 -0.000001828 0.000000378 40 1 -0.000001488 -0.000000604 0.000000004 41 1 -0.000000997 -0.000000225 -0.000000004 42 1 -0.000000733 0.000002380 -0.000000426 43 1 0.000000694 0.000002673 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002819 RMS 0.000001141 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 0.000000056 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 78 99 DE= 4.41D-11 DEPred=-1.28D-11 R=-3.43D+00 Trust test=-3.43D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00062 0.00207 0.00373 0.00762 0.01042 Eigenvalues --- 0.01328 0.01617 0.01653 0.01701 0.01812 Eigenvalues --- 0.01892 0.01919 0.02008 0.02074 0.02091 Eigenvalues --- 0.02138 0.02146 0.02162 0.02178 0.02194 Eigenvalues --- 0.02207 0.02229 0.02282 0.02362 0.02465 Eigenvalues --- 0.02522 0.02540 0.02622 0.02657 0.03291 Eigenvalues --- 0.03364 0.03794 0.04548 0.05313 0.05822 Eigenvalues --- 0.06007 0.06235 0.06522 0.07204 0.07515 Eigenvalues --- 0.08252 0.08905 0.09204 0.10483 0.12340 Eigenvalues --- 0.13168 0.14529 0.15339 0.15820 0.15959 Eigenvalues --- 0.16003 0.16010 0.16022 0.16031 0.16146 Eigenvalues --- 0.16215 0.17319 0.18435 0.20441 0.21487 Eigenvalues --- 0.22004 0.22238 0.22609 0.22989 0.23772 Eigenvalues --- 0.23886 0.24301 0.24481 0.24746 0.24987 Eigenvalues --- 0.25168 0.25442 0.25987 0.27397 0.28833 Eigenvalues --- 0.29300 0.29865 0.30765 0.31496 0.32959 Eigenvalues --- 0.33379 0.33522 0.34271 0.34636 0.34924 Eigenvalues --- 0.35117 0.35203 0.35307 0.35390 0.35441 Eigenvalues --- 0.35477 0.35550 0.35687 0.35915 0.36007 Eigenvalues --- 0.36154 0.36825 0.37681 0.40086 0.42390 Eigenvalues --- 0.42487 0.43976 0.45776 0.46005 0.46340 Eigenvalues --- 0.47059 0.48121 0.48666 0.49222 0.49710 Eigenvalues --- 0.50860 0.51494 0.52588 0.53157 0.53920 Eigenvalues --- 0.54905 0.56067 0.57203 0.59765 0.61273 Eigenvalues --- 0.64388 0.67477 1.29690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.80357268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34606 0.65394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 -0.00000 0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 -0.00000 0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 -0.00000 -0.00000 2.06702 R21 2.93484 -0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 0.00000 2.97408 R26 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 -0.00000 0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 0.00000 2.50990 R32 2.79200 0.00000 -0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 -0.00000 0.00000 -0.00000 2.05142 R34 2.58506 -0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 0.00000 0.00000 -0.00000 0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 -0.00000 0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 0.00000 2.64304 R44 2.71832 -0.00000 -0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 0.00000 2.04754 A1 1.55200 0.00000 0.00000 -0.00000 0.00000 1.55200 A2 1.87155 0.00000 0.00000 -0.00000 0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 0.00000 -0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 0.00000 -0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 -0.00000 -0.00000 0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 0.00000 -0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 -0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 -0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 -0.00000 0.00000 1.92721 A16 1.88665 -0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 -0.00000 0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 0.00000 -0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 -0.00000 -0.00000 -0.00000 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0.01859 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12368 D93 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13672 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 0.00000 -0.00000 3.12749 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.648451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578338 5.333670 7.261303 2 9 0 -1.127520 7.968439 3.817424 3 9 0 3.875567 9.622282 3.827609 4 8 0 3.099161 5.642120 4.899180 5 1 0 3.278962 5.389135 3.971797 6 7 0 5.299209 7.394291 0.961998 7 7 0 4.424370 5.993435 2.492939 8 7 0 4.969129 7.070871 3.098479 9 7 0 2.035439 7.549765 8.474667 10 7 0 -0.329117 9.373866 15.482037 11 6 0 4.644343 6.235771 1.212876 12 6 0 5.481509 7.894434 2.169874 13 6 0 4.924534 7.192408 4.546624 14 6 0 3.516945 6.947938 5.055010 15 6 0 2.405366 8.022701 4.909237 16 6 0 1.045694 7.535064 4.562284 17 6 0 0.101541 8.395011 4.137223 18 6 0 0.338421 9.827043 4.264447 19 6 0 1.627511 10.192304 4.201390 20 6 0 2.655279 9.363438 4.345395 21 6 0 3.040044 7.600901 6.286247 22 6 0 2.257442 6.937831 7.349621 23 6 0 0.953191 5.546236 8.843940 24 6 0 1.296783 6.773812 9.340236 25 6 0 0.946972 7.315623 10.666763 26 6 0 0.339264 6.516347 11.643372 27 6 0 0.007384 7.041425 12.882001 28 6 0 0.286481 8.384022 13.162360 29 6 0 0.898690 9.190799 12.197735 30 6 0 1.225274 8.656060 10.960518 31 6 0 -0.054520 8.932881 14.447535 32 1 0 4.320335 5.552488 0.441554 33 1 0 5.958824 8.830800 2.419594 34 1 0 0.815541 6.482146 4.667156 35 1 0 -0.478154 10.461974 4.602279 36 1 0 3.661864 8.394637 6.688462 37 1 0 0.371237 4.765993 9.311850 38 1 0 0.130263 5.471109 11.442001 39 1 0 -0.461952 6.420105 13.636377 40 1 0 1.113150 10.229591 12.422700 41 1 0 1.699584 9.270379 10.204446 42 1 0 5.293344 8.179799 4.814260 43 1 0 5.569278 6.427057 4.988201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954806 5.269363 0.000000 4 O 2.826247 4.944369 4.194373 0.000000 5 H 3.703518 5.108202 4.277414 0.977941 0.000000 6 N 7.600808 7.055916 3.899030 4.838565 4.142576 7 N 5.592181 6.039733 3.905261 2.769404 1.965747 8 N 5.643088 6.204164 2.870054 2.963214 2.539210 9 N 2.567542 5.645310 5.410781 4.189836 5.146894 10 N 9.356390 11.776072 12.392206 11.733537 12.703619 11 C 6.840880 6.565075 4.346988 4.040897 3.192601 12 C 6.907598 6.811693 2.883158 4.265866 3.791393 13 C 4.692699 6.145024 2.742555 2.420677 2.508013 14 C 3.351386 4.913665 2.964328 1.379851 1.913075 15 C 3.667026 3.698146 2.426947 2.479641 2.928760 16 C 3.523428 2.337839 3.592271 2.813088 3.152963 17 C 4.616559 1.339712 3.980619 4.140618 4.377062 18 C 5.541565 2.408988 3.569895 5.053529 5.331741 19 C 5.742109 3.561349 2.349125 4.832892 5.084333 20 C 5.089337 4.066245 1.350631 3.788393 4.040253 21 C 2.868389 4.857856 3.290742 2.400890 3.210244 22 C 1.744223 4.999654 4.714783 2.896899 3.853785 23 C 1.714856 5.955022 7.093518 4.491716 5.401080 24 C 2.544650 6.148645 6.719595 4.924659 5.887826 25 C 3.990478 7.186315 7.789182 6.379463 7.346571 26 C 4.704950 8.093546 9.123509 7.339307 8.292496 27 C 6.080836 9.182261 10.178687 8.674248 9.634574 28 C 6.767275 9.460441 10.077321 9.149281 10.118831 29 C 6.301407 8.708003 8.894210 8.408573 9.369333 30 C 4.984689 7.551971 7.670465 7.023896 7.983274 31 C 8.201371 10.727570 11.344765 10.580449 11.550382 32 H 7.353598 6.849266 5.312853 4.622740 3.684258 33 H 7.406803 7.274192 2.636079 4.949111 4.629909 34 H 2.937764 2.589710 4.464197 2.444258 2.783279 35 H 6.131809 2.693584 4.501120 6.009687 6.344063 36 H 3.746832 5.600242 3.120459 3.330844 4.069390 37 H 2.446241 6.533808 8.120392 5.261257 6.112228 38 H 4.426517 8.121136 9.446613 7.186940 8.107094 39 H 6.781202 9.962538 11.192852 9.467070 10.414483 40 H 7.129269 9.175195 9.048501 9.032856 9.976900 41 H 4.916754 7.105042 6.747057 6.577912 7.510287 42 H 5.281074 6.501220 2.250407 3.355811 3.543344 43 H 4.721239 6.970918 3.798039 2.593363 2.712178 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626479 6.143230 0.000000 10 N 15.698035 14.238666 13.664835 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433467 12 C 1.319978 2.199025 1.342794 7.193373 14.600198 13 C 3.609803 2.430087 1.453920 4.889182 12.326511 14 C 4.486474 2.880748 2.439665 3.775064 11.375421 15 C 4.934564 3.746037 3.279895 3.615634 11.003960 16 C 5.574430 4.251383 4.213258 4.035660 11.158508 17 C 6.172459 5.211342 5.150316 4.823673 11.395105 18 C 6.436914 5.876203 5.513567 5.078565 11.246569 19 C 5.639495 5.326511 4.703846 5.040865 11.478295 20 C 4.723906 4.232989 3.487774 4.552417 11.529593 21 C 5.787412 4.346204 3.763531 2.408533 9.952749 22 C 7.089600 5.401372 5.044121 1.299799 8.874725 23 C 9.188481 7.251502 7.173743 2.306892 7.769131 24 C 9.305873 7.568108 7.248027 1.377289 6.864805 25 C 10.636287 8.980639 8.574181 2.458631 5.389957 26 C 11.809470 10.034538 9.734390 3.739739 4.831925 27 C 13.046624 11.337577 10.969826 4.878115 3.509088 28 C 13.227087 11.690747 11.177355 5.072406 2.596084 29 C 12.199746 10.809099 10.191125 4.224503 3.511077 30 C 10.870116 9.435237 8.851042 2.838963 4.834822 31 C 14.590729 13.100121 12.550108 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199891 33 H 2.150171 3.226541 2.130195 7.327886 14.507259 34 H 5.887570 4.241427 4.478799 4.138249 11.253175 35 H 7.486004 6.960740 6.590440 5.458435 10.935051 36 H 6.039370 4.893833 4.043424 2.559218 9.706378 37 H 10.045541 8.026958 8.065920 3.349602 7.732671 38 H 11.842597 9.939713 9.776923 4.093358 5.635994 39 H 13.956357 12.175156 11.872971 5.844343 3.485513 40 H 12.526361 11.292004 10.572946 4.859943 3.488831 41 H 10.094546 8.810798 8.125425 2.462812 5.655025 42 H 3.931536 3.305122 2.068512 4.940594 12.117728 43 H 4.149553 2.779420 2.084640 5.089592 12.393359 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616542 1.516420 0.000000 15 C 4.676454 4.121070 2.677142 1.553053 0.000000 16 C 5.084975 5.052646 3.893978 2.587389 1.485555 17 C 5.818176 5.750226 4.987498 3.821170 2.458095 18 C 6.383595 5.879929 5.296543 4.360878 2.818451 19 C 5.804019 4.925501 4.470898 3.850265 2.411075 20 C 4.852974 3.857258 3.146965 2.660952 1.475789 21 C 5.493309 4.794939 2.597010 1.473003 1.573813 22 C 6.621920 6.175717 3.877498 2.617573 2.674752 23 C 8.504892 8.400169 6.078517 4.784724 4.870685 24 C 8.806226 8.377458 6.026153 4.829347 4.735233 25 C 10.208458 9.648532 7.300157 6.183180 5.981302 26 C 11.287501 10.866875 8.476178 7.327376 7.203225 27 C 12.582486 12.059989 9.678826 8.578318 8.383208 28 C 12.899461 12.168104 9.857099 8.844623 8.528438 29 C 11.976195 11.101387 8.873584 7.931217 7.533706 30 C 10.609636 9.796481 7.547507 6.560828 6.197723 31 C 14.300696 13.508033 11.218212 10.242797 9.892350 32 H 1.080182 3.133707 4.461612 4.886378 5.452453 33 H 3.149318 1.080264 2.877210 4.056274 4.413436 34 H 5.162603 5.477429 4.171670 2.768570 2.226984 35 H 7.455791 6.930112 6.315236 5.339873 3.789323 36 H 5.967245 4.896831 2.761732 2.186803 2.209699 37 H 9.274323 9.322545 7.023346 5.725124 5.841817 38 H 11.206990 10.976369 8.572872 7.378638 7.373176 39 H 13.433228 12.999195 10.594070 9.473652 9.324849 40 H 12.412900 11.386657 9.261950 8.416076 7.936770 41 H 9.936236 8.986130 6.835878 5.934073 5.485806 42 H 4.143720 2.666386 1.087470 2.175094 2.893807 43 H 3.891680 3.178657 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364173 1.328180 0.000000 21 C 2.637009 3.726086 4.042543 3.613482 2.649809 22 C 3.097462 4.134100 4.642035 4.571627 3.881652 23 C 4.721924 5.567226 6.298810 6.602570 6.140443 24 C 4.844726 5.579268 6.000359 6.180874 5.787928 25 C 6.109219 6.671935 6.904145 7.109112 6.860871 26 C 7.188785 7.741328 8.087598 8.399723 8.168863 27 C 8.398777 8.849418 9.062643 9.375813 9.234540 28 C 8.675162 9.027038 9.014314 9.239439 9.182011 29 C 7.814293 8.138831 7.978457 8.091708 8.048270 30 C 6.498175 6.920135 6.855296 6.943174 6.804789 31 C 10.044031 10.325512 10.229820 10.459392 10.468124 32 H 5.624437 6.287777 6.981545 6.550996 5.704010 33 H 5.514427 6.119471 5.998743 4.877372 3.860806 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380037 4.355791 3.681810 2.727958 37 H 5.539045 6.326079 7.147838 7.559093 7.142761 38 H 7.240748 7.868278 8.398499 8.772565 8.478664 39 H 9.265813 9.718627 10.004045 10.373733 10.232433 40 H 8.309704 8.546237 8.204837 8.237470 8.268691 41 H 5.939098 6.334919 6.119333 6.073864 5.937212 42 H 4.303686 5.240183 5.250426 4.226597 2.929202 43 H 4.676741 5.873088 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721583 3.025697 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778660 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485281 5.516002 4.953156 3.763722 2.421258 30 C 5.124019 4.129923 3.771596 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232346 32 H 6.324205 7.341396 9.051949 9.477343 10.910688 33 H 4.998293 6.448933 8.781625 8.594249 9.768839 34 H 2.970098 3.079342 4.282569 4.706840 6.058650 35 H 4.837273 5.239367 6.648678 6.261084 6.979145 36 H 1.085567 2.128807 4.482899 3.905456 4.935766 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291633 4.839807 2.726312 2.734085 2.161074 39 H 8.226948 6.869239 5.072843 4.655651 3.406704 40 H 6.948309 6.154772 5.896349 4.634406 3.406192 41 H 4.465006 3.728540 4.034516 2.672443 2.145048 42 H 2.753040 4.145750 6.481582 6.199497 7.340950 43 H 3.075688 4.099446 6.078719 6.108573 7.375726 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927224 13.250781 13.642157 12.773126 11.395621 33 H 11.046005 12.168955 12.156567 11.015744 9.766495 34 H 6.992539 8.273427 8.721555 8.003333 6.670847 35 H 8.112529 8.971605 8.841806 7.823205 6.825701 36 H 6.254500 7.317536 7.301005 6.214587 4.925015 37 H 2.915606 4.249231 5.284292 5.308997 4.310466 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599230 9.712143 9.736589 8.651637 7.385968 43 H 8.464770 9.675960 9.927464 9.023860 7.714105 31 32 33 34 35 31 C 0.000000 32 H 15.057686 0.000000 33 H 13.447755 4.164686 0.000000 34 H 10.120224 5.568083 6.084494 0.000000 35 H 9.972295 8.027465 6.989960 4.185319 0.000000 36 H 8.620002 6.894582 4.867186 3.980560 5.076002 37 H 6.627178 9.741463 9.759456 4.971496 7.439471 38 H 4.588163 11.771710 11.254487 6.884063 8.488858 39 H 2.671707 14.061522 13.147397 9.059954 9.897065 40 H 2.672988 13.255534 11.202648 8.618607 7.984062 41 H 4.603759 10.770566 8.884722 6.262376 6.127538 42 H 11.043857 5.193271 2.569259 4.791074 6.209948 43 H 11.286508 4.795490 3.539416 4.764884 7.280174 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604192 2.256724 0.000000 39 H 8.317341 4.704448 2.463047 0.000000 40 H 6.537927 6.330777 4.956913 4.297225 0.000000 41 H 4.120632 4.780243 4.292873 4.957262 2.486895 42 H 2.494097 7.490629 8.827308 10.679406 8.919868 43 H 3.224979 6.962235 8.494014 10.543564 9.465101 41 42 43 41 H 0.000000 42 H 6.569519 0.000000 43 H 7.090009 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253065 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4348442016 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000026 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3267 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1852 690. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001911 -0.000000294 0.000000238 2 9 -0.000000829 -0.000002810 0.000000343 3 9 -0.000002180 0.000001239 -0.000000227 4 8 0.000001386 0.000000737 -0.000000126 5 1 0.000001395 0.000000763 0.000000056 6 7 -0.000000517 0.000002317 -0.000000549 7 7 0.000000821 0.000001790 -0.000000249 8 7 -0.000000086 0.000001963 -0.000000417 9 7 0.000000379 0.000000022 -0.000000335 10 7 -0.000000360 -0.000001681 0.000000149 11 6 0.000000309 0.000001590 -0.000000069 12 6 -0.000000827 0.000002509 -0.000000202 13 6 -0.000000006 0.000002154 -0.000000282 14 6 0.000000219 0.000001047 -0.000000053 15 6 -0.000000672 0.000000183 -0.000000163 16 6 -0.000000141 -0.000001001 0.000000183 17 6 -0.000000819 -0.000001934 0.000000294 18 6 -0.000002311 -0.000001591 0.000000106 19 6 -0.000002287 -0.000000335 -0.000000091 20 6 -0.000001536 0.000000008 -0.000000108 21 6 -0.000000084 0.000000622 0.000000003 22 6 0.000000621 0.000000130 -0.000000007 23 6 0.000001836 -0.000001104 0.000000124 24 6 0.000000926 -0.000000643 0.000000186 25 6 0.000000664 -0.000000795 0.000000206 26 6 0.000001318 -0.000001350 0.000000445 27 6 0.000001178 -0.000001267 0.000000341 28 6 0.000000125 -0.000001240 0.000000207 29 6 -0.000000721 -0.000000891 0.000000286 30 6 -0.000000321 -0.000000394 0.000000146 31 6 -0.000000145 -0.000001505 0.000000095 32 1 0.000000862 0.000001462 -0.000000215 33 1 -0.000001537 0.000002885 -0.000000536 34 1 0.000000626 -0.000001046 0.000000187 35 1 -0.000002622 -0.000002196 0.000000208 36 1 -0.000000737 0.000001122 -0.000000260 37 1 0.000002539 -0.000001360 0.000000381 38 1 0.000002242 -0.000001467 0.000000297 39 1 0.000001757 -0.000001814 0.000000311 40 1 -0.000001425 -0.000000660 -0.000000013 41 1 -0.000000903 -0.000000234 -0.000000065 42 1 -0.000000739 0.000002377 -0.000000427 43 1 0.000000692 0.000002693 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 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 0.000000244 RMS 0.000000065 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 78 100 DE= -2.91D-11 DEPred=-2.65D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.00202 0.00281 0.00758 0.01032 Eigenvalues --- 0.01308 0.01614 0.01654 0.01700 0.01812 Eigenvalues --- 0.01889 0.01917 0.02003 0.02075 0.02091 Eigenvalues --- 0.02138 0.02148 0.02164 0.02182 0.02193 Eigenvalues --- 0.02207 0.02226 0.02279 0.02382 0.02466 Eigenvalues --- 0.02516 0.02540 0.02620 0.02654 0.03311 Eigenvalues --- 0.03385 0.03756 0.04617 0.05295 0.05814 Eigenvalues --- 0.05937 0.06210 0.06528 0.07219 0.07455 Eigenvalues --- 0.08247 0.08731 0.09214 0.10290 0.12269 Eigenvalues --- 0.13216 0.14461 0.15307 0.15821 0.15963 Eigenvalues --- 0.16003 0.16010 0.16024 0.16032 0.16152 Eigenvalues --- 0.16169 0.17254 0.18294 0.20419 0.21455 Eigenvalues --- 0.21995 0.22214 0.22643 0.23009 0.23761 Eigenvalues --- 0.23870 0.24262 0.24474 0.24702 0.24988 Eigenvalues --- 0.25088 0.25474 0.25985 0.27172 0.28719 Eigenvalues --- 0.29237 0.29900 0.30641 0.31404 0.32956 Eigenvalues --- 0.33355 0.33540 0.34294 0.34644 0.34928 Eigenvalues --- 0.35116 0.35233 0.35293 0.35391 0.35440 Eigenvalues --- 0.35484 0.35548 0.35681 0.35915 0.35965 Eigenvalues --- 0.36149 0.36924 0.37715 0.40310 0.42483 Eigenvalues --- 0.42571 0.43990 0.45764 0.46025 0.46228 Eigenvalues --- 0.46840 0.48097 0.48576 0.49159 0.49639 Eigenvalues --- 0.50844 0.51331 0.52084 0.52774 0.53922 Eigenvalues --- 0.54951 0.56043 0.57013 0.59564 0.61533 Eigenvalues --- 0.64394 0.67484 1.29753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.84242019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58646 0.41354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 -0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 -0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 -0.00000 0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 -0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 0.00000 2.75344 R29 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 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0.00000 -0.00000 0.00000 3.08565 D55 -2.44255 -0.00000 0.00000 -0.00000 -0.00000 -2.44255 D56 0.53889 -0.00000 0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 -0.00000 0.00000 -0.00000 -0.00000 1.27786 D58 -2.02388 -0.00000 0.00000 -0.00000 -0.00000 -2.02388 D59 -0.19088 -0.00000 0.00000 -0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 -0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 -0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51687 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40517 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 -0.00000 0.00000 0.00000 -0.28359 D72 2.62169 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12368 -0.00000 -0.00000 0.00000 -0.00000 -3.12368 D93 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 -0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 -0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D99 3.12749 -0.00000 0.00000 -0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 -0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 0.00000 0.00000 -0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.035502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578331 5.333675 7.261300 2 9 0 -1.127523 7.968428 3.817410 3 9 0 3.875559 9.622285 3.827606 4 8 0 3.099162 5.642123 4.899182 5 1 0 3.278970 5.389134 3.971802 6 7 0 5.299215 7.394288 0.962002 7 7 0 4.424380 5.993433 2.492946 8 7 0 4.969132 7.070874 3.098483 9 7 0 2.035434 7.549768 8.474666 10 7 0 -0.329098 9.373858 15.482047 11 6 0 4.644355 6.235765 1.212883 12 6 0 5.481509 7.894436 2.169877 13 6 0 4.924532 7.192415 4.546627 14 6 0 3.516943 6.947942 5.055011 15 6 0 2.405360 8.022702 4.909233 16 6 0 1.045691 7.535061 4.562278 17 6 0 0.101536 8.395005 4.137213 18 6 0 0.338413 9.827038 4.264433 19 6 0 1.627502 10.192302 4.201379 20 6 0 2.655272 9.363439 4.345389 21 6 0 3.040037 7.600906 6.286245 22 6 0 2.257436 6.937835 7.349619 23 6 0 0.953186 5.546240 8.843938 24 6 0 1.296779 6.773815 9.340235 25 6 0 0.946971 7.315624 10.666764 26 6 0 0.339249 6.516352 11.643367 27 6 0 0.007374 7.041428 12.881999 28 6 0 0.286489 8.384019 13.162365 29 6 0 0.898712 9.190793 12.197746 30 6 0 1.225290 8.656056 10.960527 31 6 0 -0.054506 8.932875 14.447543 32 1 0 4.320354 5.552478 0.441563 33 1 0 5.958818 8.830806 2.419594 34 1 0 0.815540 6.482142 4.667150 35 1 0 -0.478166 10.461968 4.602261 36 1 0 3.661854 8.394645 6.688460 37 1 0 0.371233 4.765995 9.311848 38 1 0 0.130233 5.471118 11.441990 39 1 0 -0.461973 6.420111 13.636370 40 1 0 1.113186 10.229580 12.422718 41 1 0 1.699611 9.270372 10.204459 42 1 0 5.293338 8.179808 4.814262 43 1 0 5.569277 6.427068 4.988209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111159 0.000000 3 F 5.954804 5.269362 0.000000 4 O 2.826246 4.944370 4.194372 0.000000 5 H 3.703518 5.108207 4.277415 0.977941 0.000000 6 N 7.600807 7.055917 3.899032 4.838564 4.142575 7 N 5.592181 6.039739 3.905264 2.769404 1.965746 8 N 5.643088 6.204165 2.870056 2.963213 2.539209 9 N 2.567542 5.645317 5.410781 4.189835 5.146893 10 N 9.356391 11.776097 12.392210 11.733535 12.703619 11 C 6.840879 6.565079 4.346992 4.040896 3.192600 12 C 6.907597 6.811692 2.883158 4.265865 3.791392 13 C 4.692699 6.145025 2.742554 2.420677 2.508012 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667024 3.698146 2.426946 2.479641 2.928762 16 C 3.523426 2.337839 3.592270 2.813088 3.152967 17 C 4.616556 1.339712 3.980618 4.140618 4.377066 18 C 5.541563 2.408988 3.569895 5.053529 5.331744 19 C 5.742107 3.561350 2.349125 4.832892 5.084336 20 C 5.089336 4.066245 1.350631 3.788393 4.040255 21 C 2.868389 4.857857 3.290741 2.400890 3.210245 22 C 1.744223 4.999656 4.714782 2.896898 3.853785 23 C 1.714856 5.955025 7.093518 4.491715 5.401080 24 C 2.544650 6.148653 6.719596 4.924659 5.887826 25 C 3.990479 7.186328 7.789184 6.379462 7.346570 26 C 4.704950 8.093549 9.123510 7.339307 8.292496 27 C 6.080837 9.182270 10.178689 8.674247 9.634574 28 C 6.767276 9.460461 10.077324 9.149279 10.118830 29 C 6.301408 8.708032 8.894215 8.408572 9.369333 30 C 4.984690 7.551998 7.670469 7.023894 7.983274 31 C 8.201371 10.727593 11.344768 10.580447 11.550382 32 H 7.353597 6.849272 5.312858 4.622739 3.684257 33 H 7.406802 7.274189 2.636077 4.949110 4.629907 34 H 2.937761 2.589710 4.464196 2.444258 2.783282 35 H 6.131807 2.693584 4.501120 6.009687 6.344067 36 H 3.746832 5.600243 3.120458 3.330843 4.069389 37 H 2.446241 6.533811 8.120392 5.261256 6.112228 38 H 4.426516 8.121128 9.446614 7.186941 8.107095 39 H 6.781202 9.962541 11.192853 9.467069 10.414483 40 H 7.129269 9.175233 9.048506 9.032854 9.976899 41 H 4.916755 7.105078 6.747062 6.577910 7.510286 42 H 5.281075 6.501219 2.250406 3.355811 3.543343 43 H 4.721240 6.970918 3.798038 2.593364 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626479 6.143229 0.000000 10 N 15.698035 14.238665 13.664832 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193372 14.600196 13 C 3.609803 2.430086 1.453920 4.889180 12.326505 14 C 4.486473 2.880748 2.439665 3.775063 11.375420 15 C 4.934565 3.746040 3.279896 3.615636 11.003967 16 C 5.574430 4.251388 4.213260 4.035665 11.158521 17 C 6.172460 5.211347 5.150318 4.823680 11.395125 18 C 6.436916 5.876209 5.513569 5.078573 11.246591 19 C 5.639497 5.326516 4.703848 5.040870 11.478310 20 C 4.723907 4.232993 3.487776 4.552420 11.529602 21 C 5.787412 4.346205 3.763531 2.408532 9.952749 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188480 7.251502 7.173742 2.306892 7.769132 24 C 9.305873 7.568108 7.248026 1.377289 6.864806 25 C 10.636287 8.980638 8.574179 2.458631 5.389957 26 C 11.809470 10.034538 9.734390 3.739741 4.831924 27 C 13.046624 11.337577 10.969826 4.878116 3.509088 28 C 13.227087 11.690747 11.177352 5.072406 2.596084 29 C 12.199746 10.809098 10.191122 4.224503 3.511077 30 C 10.870116 9.435236 8.851039 2.838963 4.834822 31 C 14.590730 13.100120 12.550105 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199893 33 H 2.150171 3.226541 2.130195 7.327885 14.507256 34 H 5.887569 4.241430 4.478800 4.138254 11.253187 35 H 7.486005 6.960745 6.590442 5.458444 10.935079 36 H 6.039370 4.893834 4.043425 2.559216 9.706375 37 H 10.045539 8.026957 8.065919 3.349602 7.732672 38 H 11.842597 9.939714 9.776926 4.093360 5.635994 39 H 13.956357 12.175156 11.872971 5.844344 3.485513 40 H 12.526361 11.292003 10.572942 4.859943 3.488831 41 H 10.094545 8.810797 8.125420 2.462811 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117722 43 H 4.149553 2.779419 2.084640 5.089586 12.393347 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616541 1.516420 0.000000 15 C 4.676457 4.121070 2.677142 1.553053 0.000000 16 C 5.084978 5.052645 3.893978 2.587389 1.485555 17 C 5.818180 5.750225 4.987498 3.821170 2.458094 18 C 6.383599 5.879928 5.296543 4.360878 2.818451 19 C 5.804024 4.925501 4.470898 3.850265 2.411076 20 C 4.852978 3.857258 3.146965 2.660951 1.475788 21 C 5.493310 4.794938 2.597009 1.473003 1.573814 22 C 6.621920 6.175716 3.877496 2.617573 2.674753 23 C 8.504891 8.400168 6.078516 4.784724 4.870686 24 C 8.806226 8.377457 6.026151 4.829347 4.735235 25 C 10.208458 9.648531 7.300153 6.183180 5.981306 26 C 11.287501 10.866875 8.476178 7.327376 7.203226 27 C 12.582486 12.059989 9.678825 8.578318 8.383211 28 C 12.899462 12.168102 9.857094 8.844622 8.528444 29 C 11.976196 11.101384 8.873577 7.931215 7.533715 30 C 10.609636 9.796478 7.547499 6.560826 6.197731 31 C 14.300697 13.508031 11.218206 10.242796 9.892357 32 H 1.080182 3.133708 4.461612 4.886379 5.452457 33 H 3.149318 1.080264 2.877211 4.056273 4.413434 34 H 5.162605 5.477428 4.171670 2.768570 2.226983 35 H 7.455796 6.930111 6.315237 5.339873 3.789323 36 H 5.967246 4.896831 2.761732 2.186802 2.209699 37 H 9.274321 9.322544 7.023345 5.725124 5.841818 38 H 11.206990 10.976371 8.572876 7.378639 7.373175 39 H 13.433228 12.999195 10.594070 9.473653 9.324850 40 H 12.412901 11.386654 9.261940 8.416074 7.936780 41 H 9.936237 8.986126 6.835867 5.934070 5.485816 42 H 4.143720 2.666386 1.087470 2.175094 2.893807 43 H 3.891679 3.178658 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364173 1.328180 0.000000 21 C 2.637009 3.726086 4.042544 3.613482 2.649809 22 C 3.097463 4.134102 4.642037 4.571628 3.881652 23 C 4.721925 5.567228 6.298812 6.602571 6.140443 24 C 4.844731 5.579274 6.000366 6.180879 5.787930 25 C 6.109226 6.671945 6.904156 7.109120 6.860875 26 C 7.188787 7.741330 8.087602 8.399726 8.168865 27 C 8.398781 8.849425 9.062651 9.375819 9.234544 28 C 8.675173 9.027054 9.014333 9.239452 9.182018 29 C 7.814309 8.138855 7.978484 8.091727 8.048281 30 C 6.498191 6.920158 6.855321 6.943191 6.804799 31 C 10.044042 10.325530 10.229841 10.459406 10.468132 32 H 5.624442 6.287783 6.981551 6.551003 5.704015 33 H 5.514424 6.119468 5.998739 4.877369 3.860804 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380037 4.355791 3.681811 2.727957 37 H 5.539046 6.326081 7.147841 7.559095 7.142761 38 H 7.240744 7.868272 8.398494 8.772562 8.478663 39 H 9.265814 9.718629 10.004048 10.373736 10.232435 40 H 8.309724 8.546268 8.204872 8.237495 8.268704 41 H 5.939118 6.334949 6.119366 6.073888 5.937226 42 H 4.303685 5.240182 5.250425 4.226596 2.929201 43 H 4.676741 5.873088 6.280573 5.507602 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586571 2.540365 1.474992 0.000000 26 C 6.096661 4.721584 3.025697 2.507502 1.400685 27 C 7.281073 5.973335 4.408637 3.778660 2.421837 28 C 7.448243 6.305877 5.210210 4.268738 2.793874 29 C 6.485280 5.516002 4.953157 3.763723 2.421259 30 C 5.124018 4.129923 3.771598 2.484611 1.400184 31 C 8.829333 7.726951 6.624586 5.707198 4.232346 32 H 6.324206 7.341396 9.051948 9.477343 10.910689 33 H 4.998292 6.448931 8.781624 8.594247 9.768838 34 H 2.970099 3.079344 4.282571 4.706844 6.058657 35 H 4.837275 5.239370 6.648682 6.261094 6.979160 36 H 1.085567 2.128806 4.482898 3.905455 4.935764 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291635 4.839809 2.726311 2.734086 2.161074 39 H 8.226949 6.869240 5.072843 4.655652 3.406704 40 H 6.948308 6.154772 5.896350 4.634406 3.406192 41 H 4.465004 3.728539 4.034517 2.672443 2.145048 42 H 2.753040 4.145749 6.481581 6.199495 7.340947 43 H 3.075687 4.099444 6.078717 6.108568 7.375719 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927224 13.250782 13.642159 12.773129 11.395623 33 H 11.046006 12.168955 12.156564 11.015740 9.766491 34 H 6.992541 8.273431 8.721565 8.003348 6.670861 35 H 8.112535 8.971616 8.841829 7.823239 6.825732 36 H 6.254501 7.317536 7.301003 6.214583 4.925011 37 H 2.915605 4.249231 5.284294 5.308999 4.310468 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150181 1.084158 2.154486 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599231 9.712142 9.736584 8.651629 7.385960 43 H 8.464768 9.675956 9.927454 9.023845 7.714091 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120235 5.568086 6.084491 0.000000 35 H 9.972321 8.027471 6.989956 4.185319 0.000000 36 H 8.619999 6.894583 4.867186 3.980560 5.076003 37 H 6.627179 9.741462 9.759455 4.971497 7.439475 38 H 4.588163 11.771709 11.254490 6.884059 8.488853 39 H 2.671707 14.061521 13.147398 9.059956 9.897070 40 H 2.672988 13.255538 11.202642 8.618626 7.984106 41 H 4.603759 10.770570 8.884716 6.262395 6.127579 42 H 11.043852 5.193271 2.569259 4.791073 6.209948 43 H 11.286497 4.795489 3.539418 4.764885 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604196 2.256720 0.000000 39 H 8.317342 4.704447 2.463047 0.000000 40 H 6.537920 6.330779 4.956913 4.297224 0.000000 41 H 4.120624 4.780246 4.292874 4.957262 2.486895 42 H 2.494096 7.490629 8.827312 10.679407 8.919857 43 H 3.224978 6.962233 8.494018 10.543563 9.465082 41 42 43 41 H 0.000000 42 H 6.569508 0.000000 43 H 7.089990 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345256584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000001 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2777 148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2492 1746. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001845 -0.000000495 0.000000105 2 9 -0.000000656 -0.000002785 0.000000406 3 9 -0.000002001 0.000001265 -0.000000297 4 8 0.000001313 0.000000629 0.000000048 5 1 0.000001396 0.000000778 -0.000000131 6 7 -0.000000587 0.000002224 -0.000000264 7 7 0.000000738 0.000001599 -0.000000163 8 7 -0.000000053 0.000002183 -0.000000297 9 7 0.000000150 -0.000000079 0.000000280 10 7 -0.000000431 -0.000001592 0.000000307 11 6 0.000000433 0.000001832 -0.000000413 12 6 -0.000000824 0.000002421 -0.000000485 13 6 0.000000057 0.000002110 -0.000000316 14 6 0.000000307 0.000001028 -0.000000138 15 6 -0.000000702 0.000000119 -0.000000051 16 6 -0.000000201 -0.000000955 0.000000123 17 6 -0.000000950 -0.000001707 0.000000177 18 6 -0.000002135 -0.000001692 0.000000175 19 6 -0.000002505 -0.000000472 -0.000000075 20 6 -0.000001696 0.000000218 -0.000000112 21 6 -0.000000060 0.000000702 -0.000000191 22 6 0.000000558 0.000000023 -0.000000029 23 6 0.000001928 -0.000000747 0.000000327 24 6 0.000000909 -0.000000547 0.000000172 25 6 0.000000699 -0.000000837 0.000000109 26 6 0.000001533 -0.000001204 0.000000166 27 6 0.000001198 -0.000001563 0.000000256 28 6 0.000000098 -0.000001195 0.000000261 29 6 -0.000000639 -0.000000781 -0.000000017 30 6 -0.000000407 -0.000000698 0.000000031 31 6 -0.000000126 -0.000001508 0.000000127 32 1 0.000000852 0.000001458 -0.000000151 33 1 -0.000001562 0.000002843 -0.000000515 34 1 0.000000596 -0.000001236 0.000000228 35 1 -0.000002556 -0.000002233 0.000000186 36 1 -0.000000656 0.000001234 -0.000000195 37 1 0.000002576 -0.000001332 0.000000320 38 1 0.000002279 -0.000001433 0.000000361 39 1 0.000001777 -0.000001840 0.000000398 40 1 -0.000001483 -0.000000580 0.000000014 41 1 -0.000000999 -0.000000231 0.000000010 42 1 -0.000000729 0.000002434 -0.000000405 43 1 0.000000714 0.000002644 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002843 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 0.000000205 RMS 0.000000046 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 78 101 DE= -2.18D-11 DEPred=-1.04D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 Eigenvalues --- 0.00107 0.00253 0.00339 0.00745 0.01040 Eigenvalues --- 0.01317 0.01619 0.01655 0.01703 0.01812 Eigenvalues --- 0.01890 0.01922 0.02005 0.02075 0.02092 Eigenvalues --- 0.02138 0.02148 0.02163 0.02181 0.02194 Eigenvalues --- 0.02207 0.02230 0.02284 0.02373 0.02465 Eigenvalues --- 0.02520 0.02540 0.02613 0.02656 0.03313 Eigenvalues --- 0.03367 0.03741 0.04550 0.05335 0.05802 Eigenvalues --- 0.05972 0.06198 0.06541 0.07224 0.07504 Eigenvalues --- 0.08245 0.08682 0.09219 0.10269 0.12286 Eigenvalues --- 0.13249 0.14497 0.15287 0.15821 0.15927 Eigenvalues --- 0.16003 0.16009 0.16017 0.16030 0.16143 Eigenvalues --- 0.16179 0.17263 0.18337 0.20460 0.21477 Eigenvalues --- 0.21991 0.22213 0.22599 0.22967 0.23769 Eigenvalues --- 0.23834 0.24275 0.24486 0.24692 0.24993 Eigenvalues --- 0.25086 0.25513 0.25984 0.27386 0.28699 Eigenvalues --- 0.29249 0.29862 0.30710 0.31416 0.32717 Eigenvalues --- 0.33332 0.33469 0.34268 0.34657 0.34922 Eigenvalues --- 0.35122 0.35210 0.35303 0.35392 0.35441 Eigenvalues --- 0.35474 0.35559 0.35653 0.35913 0.35953 Eigenvalues --- 0.36126 0.36835 0.37784 0.40149 0.42421 Eigenvalues --- 0.42483 0.44000 0.45769 0.46033 0.46279 Eigenvalues --- 0.46891 0.48079 0.48683 0.48984 0.49359 Eigenvalues --- 0.50784 0.51361 0.52083 0.52643 0.53880 Eigenvalues --- 0.54957 0.55971 0.57013 0.59544 0.61452 Eigenvalues --- 0.64340 0.67292 1.29715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.19576754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47378 0.52622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 0.00000 2.06702 R21 2.93485 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 -0.00000 0.00000 2.04633 R28 2.75344 -0.00000 -0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 -0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 0.00000 -0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 -0.00000 0.00000 2.05142 R34 2.58507 -0.00000 -0.00000 0.00000 -0.00000 2.58507 R35 2.04090 -0.00000 -0.00000 0.00000 0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 0.00000 -0.00000 2.64691 R38 2.64597 -0.00000 -0.00000 0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 0.00000 2.61852 R40 2.04994 -0.00000 -0.00000 0.00000 0.00000 2.04994 R41 2.64498 0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 -0.00000 -0.00000 0.00000 0.00000 2.04754 A1 1.55200 -0.00000 -0.00000 0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 0.00000 1.79405 A4 1.79353 -0.00000 -0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 0.00000 -0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27737 0.00000 -0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 -0.00000 -0.00000 0.00000 -0.00000 1.95016 A9 2.00083 -0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 -0.00000 0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 -0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 -0.00000 0.00000 -0.00000 2.14166 A15 1.92721 0.00000 -0.00000 0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 -0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 -0.00000 0.00000 1.90237 A18 1.95916 0.00000 -0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 -0.00000 -0.00000 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-0.00000 3.08565 D55 -2.44255 0.00000 0.00000 -0.00000 -0.00000 -2.44255 D56 0.53889 0.00000 0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 -0.00000 0.00000 -0.00000 -0.00000 1.27786 D58 -2.02388 0.00000 0.00000 -0.00000 -0.00000 -2.02388 D59 -0.19088 0.00000 -0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 -0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 -0.00000 0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 -0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 -0.00000 0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 -0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51686 0.00000 0.00000 -0.00000 0.00000 0.51686 D70 -2.40518 0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 0.00000 -0.00000 -0.28359 D72 2.62169 0.00000 -0.00000 0.00000 0.00000 2.62169 D73 2.71970 0.00000 0.00000 0.00000 0.00000 2.71970 D74 -0.25449 0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14572 0.00000 0.00000 0.00000 0.00000 -0.14572 D76 2.98317 0.00000 0.00000 0.00000 0.00000 2.98317 D77 1.17052 0.00000 0.00000 0.00000 0.00000 1.17053 D78 -1.98377 0.00000 0.00000 0.00000 0.00000 -1.98377 D79 -2.75770 0.00000 0.00000 0.00000 0.00000 -2.75770 D80 0.37119 0.00000 0.00000 -0.00000 0.00000 0.37119 D81 0.01200 -0.00000 -0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 -0.00000 0.00000 -0.00000 -3.13796 D83 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D84 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D85 -3.00630 0.00000 0.00001 -0.00000 0.00001 -3.00629 D86 0.13597 0.00000 0.00001 -0.00000 0.00001 0.13598 D87 0.14401 0.00000 0.00001 -0.00000 0.00001 0.14401 D88 -2.99691 0.00000 0.00001 -0.00000 0.00001 -2.99690 D89 -3.13339 -0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01859 0.00000 0.00000 -0.00000 0.00000 0.01859 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12368 D93 3.13488 -0.00000 -0.00000 0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12749 0.00000 -0.00000 -0.00000 -0.00000 3.12749 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.365926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578335 5.333672 7.261302 2 9 0 -1.127521 7.968433 3.817416 3 9 0 3.875564 9.622284 3.827610 4 8 0 3.099161 5.642121 4.899181 5 1 0 3.278965 5.389134 3.971799 6 7 0 5.299212 7.394290 0.962001 7 7 0 4.424374 5.993435 2.492941 8 7 0 4.969130 7.070873 3.098481 9 7 0 2.035437 7.549766 8.474667 10 7 0 -0.329107 9.373862 15.482042 11 6 0 4.644348 6.235769 1.212879 12 6 0 5.481510 7.894435 2.169876 13 6 0 4.924533 7.192411 4.546626 14 6 0 3.516944 6.947940 5.055011 15 6 0 2.405363 8.022701 4.909235 16 6 0 1.045692 7.535062 4.562281 17 6 0 0.101539 8.395008 4.137217 18 6 0 0.338417 9.827040 4.264438 19 6 0 1.627507 10.192303 4.201384 20 6 0 2.655276 9.363438 4.345393 21 6 0 3.040041 7.600903 6.286246 22 6 0 2.257439 6.937833 7.349620 23 6 0 0.953189 5.546238 8.843939 24 6 0 1.296781 6.773813 9.340236 25 6 0 0.946971 7.315624 10.666763 26 6 0 0.339257 6.516349 11.643370 27 6 0 0.007380 7.041426 12.882000 28 6 0 0.286485 8.384021 13.162362 29 6 0 0.898701 9.190796 12.197741 30 6 0 1.225282 8.656058 10.960523 31 6 0 -0.054513 8.932878 14.447539 32 1 0 4.320343 5.552485 0.441557 33 1 0 5.958822 8.830802 2.419595 34 1 0 0.815541 6.482144 4.667154 35 1 0 -0.478160 10.461971 4.602267 36 1 0 3.661859 8.394641 6.688462 37 1 0 0.371235 4.765994 9.311849 38 1 0 0.130249 5.471113 11.441996 39 1 0 -0.461961 6.420108 13.636374 40 1 0 1.113168 10.229586 12.422709 41 1 0 1.699597 9.270375 10.204452 42 1 0 5.293342 8.179802 4.814261 43 1 0 5.569277 6.427061 4.988204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954804 5.269363 0.000000 4 O 2.826247 4.944369 4.194372 0.000000 5 H 3.703518 5.108202 4.277414 0.977941 0.000000 6 N 7.600808 7.055915 3.899032 4.838565 4.142576 7 N 5.592181 6.039734 3.905262 2.769404 1.965747 8 N 5.643088 6.204163 2.870055 2.963214 2.539210 9 N 2.567542 5.645314 5.410779 4.189835 5.146893 10 N 9.356390 11.776086 12.392205 11.733536 12.703619 11 C 6.840880 6.565075 4.346991 4.040897 3.192601 12 C 6.907597 6.811692 2.883159 4.265865 3.791393 13 C 4.692699 6.145024 2.742554 2.420677 2.508012 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928761 16 C 3.523427 2.337839 3.592271 2.813087 3.152964 17 C 4.616558 1.339712 3.980619 4.140617 4.377062 18 C 5.541565 2.408988 3.569895 5.053528 5.331741 19 C 5.742109 3.561350 2.349125 4.832892 5.084334 20 C 5.089337 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857857 3.290740 2.400890 3.210244 22 C 1.744223 4.999656 4.714781 2.896898 3.853785 23 C 1.714856 5.955025 7.093517 4.491716 5.401080 24 C 2.544650 6.148650 6.719594 4.924659 5.887826 25 C 3.990479 7.186323 7.789182 6.379462 7.346571 26 C 4.704950 8.093550 9.123508 7.339307 8.292496 27 C 6.080837 9.182267 10.178686 8.674248 9.634574 28 C 6.767275 9.460452 10.077320 9.149280 10.118831 29 C 6.301407 8.708019 8.894210 8.408573 9.369333 30 C 4.984690 7.551986 7.670465 7.023895 7.983274 31 C 8.201371 10.727583 11.344764 10.580448 11.550382 32 H 7.353598 6.849266 5.312856 4.622740 3.684258 33 H 7.406802 7.274191 2.636079 4.949111 4.629908 34 H 2.937762 2.589710 4.464197 2.444258 2.783280 35 H 6.131810 2.693584 4.501120 6.009687 6.344064 36 H 3.746832 5.600243 3.120456 3.330844 4.069389 37 H 2.446241 6.533811 8.120391 5.261257 6.112228 38 H 4.426517 8.121134 9.446612 7.186941 8.107095 39 H 6.781202 9.962541 11.192851 9.467070 10.414483 40 H 7.129269 9.175215 9.048501 9.032855 9.976899 41 H 4.916754 7.105060 6.747057 6.577911 7.510286 42 H 5.281074 6.501220 2.250406 3.355811 3.543343 43 H 4.721239 6.970917 3.798038 2.593363 2.712177 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626479 6.143230 0.000000 10 N 15.698035 14.238666 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433467 12 C 1.319978 2.199025 1.342794 7.193372 14.600196 13 C 3.609803 2.430086 1.453920 4.889181 12.326508 14 C 4.486474 2.880748 2.439665 3.775063 11.375420 15 C 4.934565 3.746038 3.279895 3.615635 11.003963 16 C 5.574430 4.251384 4.213258 4.035663 11.158514 17 C 6.172458 5.211342 5.150315 4.823677 11.395116 18 C 6.436913 5.876203 5.513567 5.078570 11.246582 19 C 5.639494 5.326512 4.703846 5.040869 11.478303 20 C 4.723906 4.232990 3.487774 4.552418 11.529597 21 C 5.787412 4.346204 3.763531 2.408533 9.952749 22 C 7.089600 5.401372 5.044121 1.299799 8.874725 23 C 9.188481 7.251502 7.173743 2.306892 7.769131 24 C 9.305873 7.568108 7.248027 1.377289 6.864805 25 C 10.636287 8.980639 8.574180 2.458631 5.389956 26 C 11.809470 10.034538 9.734390 3.739740 4.831924 27 C 13.046624 11.337577 10.969826 4.878116 3.509088 28 C 13.227087 11.690747 11.177353 5.072406 2.596084 29 C 12.199746 10.809099 10.191123 4.224503 3.511077 30 C 10.870116 9.435236 8.851040 2.838963 4.834822 31 C 14.590729 13.100120 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199891 33 H 2.150171 3.226541 2.130195 7.327885 14.507256 34 H 5.887570 4.241428 4.478799 4.138251 11.253180 35 H 7.486003 6.960740 6.590439 5.458442 10.935068 36 H 6.039369 4.893833 4.043424 2.559217 9.706376 37 H 10.045541 8.026958 8.065919 3.349602 7.732671 38 H 11.842597 9.939714 9.776924 4.093359 5.635994 39 H 13.956357 12.175156 11.872971 5.844343 3.485513 40 H 12.526360 11.292003 10.572944 4.859943 3.488831 41 H 10.094545 8.810797 8.125422 2.462812 5.655025 42 H 3.931536 3.305122 2.068511 4.940593 12.117725 43 H 4.149552 2.779420 2.084640 5.089589 12.393353 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616542 1.516420 0.000000 15 C 4.676455 4.121070 2.677142 1.553053 0.000000 16 C 5.084976 5.052645 3.893978 2.587388 1.485555 17 C 5.818176 5.750225 4.987497 3.821170 2.458094 18 C 6.383594 5.879928 5.296542 4.360878 2.818451 19 C 5.804020 4.925500 4.470898 3.850265 2.411076 20 C 4.852975 3.857258 3.146965 2.660951 1.475788 21 C 5.493309 4.794938 2.597009 1.473003 1.573814 22 C 6.621920 6.175716 3.877497 2.617573 2.674753 23 C 8.504892 8.400169 6.078517 4.784724 4.870685 24 C 8.806226 8.377458 6.026152 4.829347 4.735234 25 C 10.208458 9.648531 7.300155 6.183180 5.981304 26 C 11.287501 10.866875 8.476178 7.327376 7.203226 27 C 12.582486 12.059988 9.678826 8.578318 8.383210 28 C 12.899462 12.168103 9.857096 8.844622 8.528441 29 C 11.976195 11.101385 8.873581 7.931216 7.533710 30 C 10.609636 9.796479 7.547503 6.560827 6.197726 31 C 14.300696 13.508031 11.218209 10.242796 9.892353 32 H 1.080182 3.133708 4.461612 4.886379 5.452454 33 H 3.149318 1.080264 2.877211 4.056274 4.413435 34 H 5.162604 5.477429 4.171669 2.768570 2.226983 35 H 7.455791 6.930110 6.315237 5.339873 3.789323 36 H 5.967245 4.896830 2.761732 2.186802 2.209699 37 H 9.274323 9.322545 7.023346 5.725124 5.841818 38 H 11.206991 10.976370 8.572874 7.378638 7.373175 39 H 13.433228 12.999195 10.594069 9.473652 9.324849 40 H 12.412900 11.386655 9.261945 8.416074 7.936775 41 H 9.936236 8.986127 6.835872 5.934071 5.485811 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891680 3.178657 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042544 3.613483 2.649809 22 C 3.097462 4.134102 4.642038 4.571629 3.881652 23 C 4.721925 5.567228 6.298813 6.602572 6.140443 24 C 4.844729 5.579272 6.000365 6.180878 5.787929 25 C 6.109223 6.671941 6.904152 7.109117 6.860873 26 C 7.188786 7.741331 8.087602 8.399725 8.168864 27 C 8.398780 8.849423 9.062649 9.375817 9.234542 28 C 8.675167 9.027047 9.014325 9.239446 9.182014 29 C 7.814301 8.138844 7.978472 8.091718 8.048275 30 C 6.498183 6.920148 6.855310 6.943183 6.804793 31 C 10.044036 10.325522 10.229832 10.459400 10.468128 32 H 5.624439 6.287777 6.981545 6.550997 5.704011 33 H 5.514426 6.119470 5.998741 4.877371 3.860805 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380037 4.355792 3.681811 2.727957 37 H 5.539046 6.326081 7.147841 7.559095 7.142761 38 H 7.240746 7.868277 8.398498 8.772565 8.478664 39 H 9.265814 9.718629 10.004048 10.373736 10.232434 40 H 8.309713 8.546253 8.204856 8.237483 8.268697 41 H 5.939108 6.334935 6.119351 6.073877 5.937218 42 H 4.303685 5.240183 5.250426 4.226597 2.929202 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721584 3.025697 2.507502 1.400684 27 C 7.281073 5.973334 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210210 4.268737 2.793873 29 C 6.485281 5.516002 4.953156 3.763723 2.421258 30 C 5.124018 4.129923 3.771597 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232345 32 H 6.324205 7.341396 9.051949 9.477344 10.910689 33 H 4.998293 6.448932 8.781625 8.594248 9.768838 34 H 2.970098 3.079342 4.282570 4.706842 6.058653 35 H 4.837276 5.239371 6.648682 6.261092 6.979156 36 H 1.085567 2.128806 4.482899 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291634 4.839808 2.726312 2.734086 2.161074 39 H 8.226948 6.869239 5.072843 4.655652 3.406704 40 H 6.948308 6.154772 5.896349 4.634406 3.406192 41 H 4.465005 3.728539 4.034516 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199495 7.340948 43 H 3.075688 4.099445 6.078718 6.108571 7.375723 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250782 13.642158 12.773127 11.395622 33 H 11.046005 12.168955 12.156565 11.015741 9.766493 34 H 6.992539 8.273429 8.721560 8.003340 6.670853 35 H 8.112536 8.971614 8.841821 7.823225 6.825720 36 H 6.254501 7.317536 7.301004 6.214585 4.925013 37 H 2.915605 4.249231 5.284293 5.308998 4.310467 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150181 1.084158 2.154486 3.405551 3.873815 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599230 9.712142 9.736586 8.651632 7.385963 43 H 8.464769 9.675958 9.927459 9.023853 7.714098 31 32 33 34 35 31 C 0.000000 32 H 15.057687 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120229 5.568085 6.084494 0.000000 35 H 9.972311 8.027464 6.989958 4.185319 0.000000 36 H 8.620000 6.894582 4.867186 3.980560 5.076005 37 H 6.627179 9.741463 9.759456 4.971497 7.439476 38 H 4.588163 11.771711 11.254488 6.884061 8.488859 39 H 2.671707 14.061522 13.147397 9.059955 9.897071 40 H 2.672988 13.255536 11.202644 8.618616 7.984087 41 H 4.603758 10.770568 8.884718 6.262385 6.127561 42 H 11.043854 5.193271 2.569259 4.791074 6.209949 43 H 11.286503 4.795489 3.539417 4.764884 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604194 2.256722 0.000000 39 H 8.317341 4.704448 2.463047 0.000000 40 H 6.537923 6.330778 4.956913 4.297224 0.000000 41 H 4.120628 4.780245 4.292873 4.957262 2.486895 42 H 2.494096 7.490629 8.827310 10.679406 8.919862 43 H 3.224979 6.962234 8.494016 10.543564 9.465092 41 42 43 41 H 0.000000 42 H 6.569513 0.000000 43 H 7.090000 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253062 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4347107825 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000000 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2484 2428. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2035 760. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001831 -0.000000536 0.000000095 2 9 -0.000000615 -0.000002777 0.000000395 3 9 -0.000002021 0.000001246 -0.000000294 4 8 0.000001297 0.000000609 0.000000033 5 1 0.000001433 0.000000766 -0.000000096 6 7 -0.000000600 0.000002238 -0.000000171 7 7 0.000000733 0.000001496 -0.000000108 8 7 -0.000000002 0.000002306 -0.000000279 9 7 0.000000096 -0.000000093 0.000000337 10 7 -0.000000404 -0.000001598 0.000000373 11 6 0.000000513 0.000001861 -0.000000490 12 6 -0.000000886 0.000002410 -0.000000559 13 6 0.000000039 0.000002098 -0.000000346 14 6 0.000000302 0.000001046 -0.000000202 15 6 -0.000000611 0.000000119 -0.000000019 16 6 -0.000000294 -0.000000932 0.000000112 17 6 -0.000000980 -0.000001721 0.000000207 18 6 -0.000002152 -0.000001660 0.000000143 19 6 -0.000002495 -0.000000560 -0.000000057 20 6 -0.000001674 0.000000288 -0.000000118 21 6 -0.000000094 0.000000735 -0.000000185 22 6 0.000000569 0.000000020 -0.000000059 23 6 0.000001920 -0.000000679 0.000000336 24 6 0.000000933 -0.000000559 0.000000201 25 6 0.000000694 -0.000000830 0.000000089 26 6 0.000001507 -0.000001160 0.000000116 27 6 0.000001157 -0.000001506 0.000000265 28 6 0.000000093 -0.000001197 0.000000325 29 6 -0.000000603 -0.000000807 0.000000035 30 6 -0.000000393 -0.000000761 0.000000032 31 6 -0.000000118 -0.000001548 -0.000000034 32 1 0.000000861 0.000001440 -0.000000139 33 1 -0.000001593 0.000002819 -0.000000514 34 1 0.000000607 -0.000001245 0.000000221 35 1 -0.000002555 -0.000002239 0.000000179 36 1 -0.000000647 0.000001235 -0.000000187 37 1 0.000002585 -0.000001329 0.000000310 38 1 0.000002239 -0.000001418 0.000000356 39 1 0.000001752 -0.000001826 0.000000372 40 1 -0.000001438 -0.000000599 0.000000027 41 1 -0.000000967 -0.000000237 0.000000037 42 1 -0.000000731 0.000002447 -0.000000403 43 1 0.000000712 0.000002637 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002819 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 0.000000241 RMS 0.000000055 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 78 102 DE= 3.23D-11 DEPred=-6.37D-12 R=-5.07D+00 Trust test=-5.07D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00101 0.00200 0.00478 0.00757 0.01038 Eigenvalues --- 0.01326 0.01612 0.01649 0.01699 0.01812 Eigenvalues --- 0.01891 0.01913 0.02007 0.02075 0.02090 Eigenvalues --- 0.02136 0.02147 0.02159 0.02173 0.02194 Eigenvalues --- 0.02207 0.02227 0.02282 0.02372 0.02468 Eigenvalues --- 0.02526 0.02540 0.02619 0.02657 0.03286 Eigenvalues --- 0.03365 0.03769 0.04676 0.05208 0.05808 Eigenvalues --- 0.05928 0.06188 0.06508 0.07190 0.07460 Eigenvalues --- 0.08247 0.08887 0.09201 0.10492 0.12323 Eigenvalues --- 0.13126 0.14507 0.15297 0.15820 0.15959 Eigenvalues --- 0.16003 0.16010 0.16024 0.16030 0.16139 Eigenvalues --- 0.16205 0.17308 0.18354 0.20433 0.21466 Eigenvalues --- 0.21994 0.22230 0.22623 0.23000 0.23746 Eigenvalues --- 0.23884 0.24317 0.24475 0.24699 0.24994 Eigenvalues --- 0.25169 0.25448 0.25984 0.27319 0.28730 Eigenvalues --- 0.29252 0.29883 0.30421 0.31400 0.32814 Eigenvalues --- 0.33351 0.33475 0.34252 0.34647 0.34939 Eigenvalues --- 0.35116 0.35203 0.35306 0.35389 0.35442 Eigenvalues --- 0.35480 0.35551 0.35648 0.35916 0.35971 Eigenvalues --- 0.36120 0.36843 0.37797 0.40092 0.42423 Eigenvalues --- 0.42491 0.44124 0.45679 0.45828 0.46262 Eigenvalues --- 0.46899 0.48175 0.48525 0.49109 0.49316 Eigenvalues --- 0.50964 0.51397 0.52161 0.52771 0.53826 Eigenvalues --- 0.54924 0.55920 0.57053 0.59534 0.61171 Eigenvalues --- 0.64373 0.67347 1.29734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.07271180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00694331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 -0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27738 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 -0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 -0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A26 2.03739 0.00000 0.00000 0.00000 0.00000 2.03739 A27 2.14523 -0.00000 0.00000 0.00000 0.00000 2.14523 A28 1.94333 -0.00000 0.00000 -0.00000 -0.00000 1.94333 A29 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10538 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A31 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 -0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 -0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00400 0.00000 0.00000 -0.00000 -0.00000 2.00400 A38 2.06984 0.00000 0.00000 0.00000 0.00000 2.06984 A39 2.18573 -0.00000 0.00000 0.00000 0.00000 2.18573 A40 2.17565 0.00000 0.00000 0.00000 0.00000 2.17565 A41 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 A42 2.13883 0.00000 0.00000 -0.00000 -0.00000 2.13883 A43 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A44 2.18236 0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 0.00000 0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 -0.00000 0.00000 0.00000 0.00000 1.99360 A50 2.19265 0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93318 A53 2.10219 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A54 2.24781 -0.00000 0.00000 -0.00000 -0.00000 2.24781 A55 1.99575 0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A57 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 -0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 -0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D4 3.12432 0.00000 0.00000 0.00000 0.00000 3.12432 D5 -0.87221 -0.00000 0.00000 0.00001 0.00001 -0.87220 D6 1.68098 -0.00000 0.00000 0.00001 0.00001 1.68099 D7 2.90136 0.00000 0.00000 0.00001 0.00001 2.90137 D8 -0.00777 0.00000 0.00000 0.00000 0.00000 -0.00777 D9 3.13390 0.00000 0.00000 -0.00000 -0.00000 3.13390 D10 0.00722 -0.00000 0.00000 -0.00000 -0.00000 0.00722 D11 -3.12391 -0.00000 0.00000 0.00000 0.00000 -3.12391 D12 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D13 3.13386 0.00000 0.00000 -0.00000 -0.00000 3.13386 D14 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 -0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 -0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 -0.00000 0.00000 -0.00000 -0.00000 3.12694 D18 -3.13769 -0.00000 0.00000 0.00000 0.00000 -3.13769 D19 -0.00604 -0.00000 0.00000 0.00000 0.00000 -0.00604 D20 -0.86289 -0.00000 0.00000 -0.00001 -0.00001 -0.86290 D21 -3.01219 -0.00000 0.00000 -0.00001 -0.00001 -3.01219 D22 1.19222 -0.00000 0.00000 -0.00001 -0.00001 1.19221 D23 2.26932 -0.00000 0.00000 -0.00001 -0.00001 2.26931 D24 0.12002 -0.00000 0.00000 -0.00001 -0.00001 0.12001 D25 -1.95876 -0.00000 0.00000 -0.00001 -0.00001 -1.95876 D26 -0.00649 -0.00000 0.00000 0.00000 0.00000 -0.00649 D27 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D28 -0.00362 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D29 -3.13754 -0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.18935 -0.00000 0.00000 -0.00000 -0.00000 1.18934 D31 -1.32372 -0.00000 0.00000 -0.00001 -0.00001 -1.32372 D32 -2.62643 -0.00000 0.00000 -0.00001 -0.00001 -2.62643 D33 -2.98732 -0.00000 0.00000 -0.00000 -0.00000 -2.98733 D34 0.78280 -0.00000 0.00000 -0.00001 -0.00001 0.78280 D35 -0.51991 -0.00000 0.00000 -0.00001 -0.00001 -0.51992 D36 -0.88286 -0.00000 0.00000 -0.00000 -0.00000 -0.88287 D37 2.88726 -0.00000 0.00000 -0.00000 -0.00000 2.88725 D38 1.58455 -0.00000 0.00000 -0.00001 -0.00001 1.58454 D39 -0.04596 -0.00000 0.00000 0.00000 0.00000 -0.04596 D40 -2.56341 -0.00000 0.00000 -0.00000 -0.00000 -2.56342 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38611 -0.00000 0.00000 0.00000 0.00000 -2.38610 D46 0.20133 -0.00000 0.00000 0.00000 0.00000 0.20133 D47 -2.89082 0.00000 0.00000 -0.00000 -0.00000 -2.89083 D48 0.26532 0.00000 0.00000 -0.00001 -0.00001 0.26531 D49 -0.30398 -0.00000 0.00000 -0.00000 -0.00000 -0.30399 D50 2.85215 -0.00000 0.00000 -0.00000 -0.00000 2.85215 D51 2.26905 0.00000 0.00000 -0.00000 -0.00000 2.26904 D52 -0.85800 -0.00000 0.00000 -0.00001 -0.00001 -0.85801 D53 0.10421 0.00000 0.00000 0.00001 0.00001 0.10422 D54 3.08565 -0.00000 0.00000 0.00000 0.00000 3.08566 D55 -2.44255 0.00000 0.00000 0.00000 0.00000 -2.44255 D56 0.53889 -0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 -0.00000 0.00000 0.00001 0.00001 1.27787 D58 -2.02388 -0.00000 0.00000 0.00001 0.00001 -2.02388 D59 -0.19088 -0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20459 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 -0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71970 -0.00000 0.00000 -0.00000 -0.00000 2.71970 D74 -0.25449 0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 -0.00000 0.00000 -0.00002 -0.00002 -0.14573 D76 2.98317 -0.00000 0.00000 -0.00002 -0.00002 2.98315 D77 1.17053 -0.00000 0.00000 -0.00002 -0.00002 1.17051 D78 -1.98377 -0.00000 0.00000 -0.00002 -0.00002 -1.98379 D79 -2.75770 -0.00000 0.00000 -0.00001 -0.00001 -2.75771 D80 0.37119 -0.00000 0.00000 -0.00001 -0.00001 0.37118 D81 0.01200 0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13795 D83 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D84 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D85 -3.00629 -0.00000 0.00000 -0.00002 -0.00002 -3.00631 D86 0.13598 -0.00000 0.00000 -0.00002 -0.00002 0.13596 D87 0.14401 -0.00000 0.00000 -0.00002 -0.00002 0.14399 D88 -2.99690 -0.00000 0.00000 -0.00002 -0.00002 -2.99692 D89 -3.13339 -0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01859 -0.00000 0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 -0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12368 -0.00000 0.00000 -0.00000 -0.00000 -3.12368 D93 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 -0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.121750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578312 5.333687 7.261292 2 9 0 -1.127527 7.968417 3.817388 3 9 0 3.875548 9.622289 3.827595 4 8 0 3.099162 5.642128 4.899186 5 1 0 3.278981 5.389134 3.971810 6 7 0 5.299229 7.394278 0.962011 7 7 0 4.424400 5.993424 2.492960 8 7 0 4.969138 7.070875 3.098493 9 7 0 2.035424 7.549775 8.474664 10 7 0 -0.329061 9.373840 15.482067 11 6 0 4.644380 6.235750 1.212896 12 6 0 5.481512 7.894436 2.169883 13 6 0 4.924529 7.192426 4.546636 14 6 0 3.516937 6.947950 5.055012 15 6 0 2.405352 8.022704 4.909224 16 6 0 1.045685 7.535057 4.562264 17 6 0 0.101529 8.394998 4.137195 18 6 0 0.338400 9.827032 4.264413 19 6 0 1.627489 10.192301 4.201363 20 6 0 2.655260 9.363440 4.345377 21 6 0 3.040023 7.600916 6.286241 22 6 0 2.257421 6.937845 7.349615 23 6 0 0.953169 5.546250 8.843931 24 6 0 1.296769 6.773822 9.340232 25 6 0 0.946968 7.315627 10.666764 26 6 0 0.339235 6.516356 11.643362 27 6 0 0.007370 7.041427 12.881998 28 6 0 0.286506 8.384012 13.162375 29 6 0 0.898739 9.190784 12.197762 30 6 0 1.225308 8.656052 10.960538 31 6 0 -0.054479 8.932863 14.447558 32 1 0 4.320389 5.552454 0.441579 33 1 0 5.958809 8.830813 2.419597 34 1 0 0.815538 6.482138 4.667136 35 1 0 -0.478181 10.461960 4.602236 36 1 0 3.661835 8.394659 6.688457 37 1 0 0.371215 4.766005 9.311840 38 1 0 0.130203 5.471127 11.441977 39 1 0 -0.461986 6.420111 13.636366 40 1 0 1.113229 10.229566 12.422741 41 1 0 1.699636 9.270366 10.204474 42 1 0 5.293328 8.179823 4.814266 43 1 0 5.569275 6.427085 4.988226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111149 0.000000 3 F 5.954803 5.269361 0.000000 4 O 2.826246 4.944372 4.194372 0.000000 5 H 3.703518 5.108215 4.277417 0.977941 0.000000 6 N 7.600803 7.055920 3.899035 4.838561 4.142571 7 N 5.592179 6.039752 3.905272 2.769403 1.965744 8 N 5.643087 6.204170 2.870059 2.963212 2.539206 9 N 2.567542 5.645330 5.410787 4.189833 5.146893 10 N 9.356391 11.776141 12.392223 11.733532 12.703617 11 C 6.840876 6.565091 4.346999 4.040893 3.192597 12 C 6.907594 6.811692 2.883158 4.265862 3.791388 13 C 4.692701 6.145026 2.742556 2.420677 2.508010 14 C 3.351386 4.913666 2.964328 1.379851 1.913076 15 C 3.667020 3.698146 2.426946 2.479640 2.928765 16 C 3.523418 2.337839 3.592269 2.813089 3.152973 17 C 4.616546 1.339712 3.980617 4.140619 4.377073 18 C 5.541554 2.408988 3.569894 5.053530 5.331751 19 C 5.742100 3.561350 2.349124 4.832892 5.084342 20 C 5.089331 4.066245 1.350630 3.788393 4.040259 21 C 2.868389 4.857857 3.290743 2.400890 3.210246 22 C 1.744223 4.999658 4.714785 2.896897 3.853785 23 C 1.714856 5.955025 7.093519 4.491713 5.401079 24 C 2.544651 6.148665 6.719601 4.924656 5.887825 25 C 3.990479 7.186350 7.789191 6.379459 7.346569 26 C 4.704950 8.093562 9.123516 7.339304 8.292494 27 C 6.080837 9.182291 10.178697 8.674244 9.634572 28 C 6.767276 9.460497 10.077334 9.149276 10.118829 29 C 6.301408 8.708077 8.894227 8.408568 9.369332 30 C 4.984691 7.552037 7.670479 7.023891 7.983273 31 C 8.201372 10.727633 11.344780 10.580444 11.550380 32 H 7.353593 6.849289 5.312866 4.622737 3.684255 33 H 7.406799 7.274181 2.636071 4.949106 4.629903 34 H 2.937756 2.589711 4.464195 2.444259 2.783287 35 H 6.131797 2.693584 4.501119 6.009688 6.344074 36 H 3.746834 5.600242 3.120461 3.330843 4.069390 37 H 2.446240 6.533810 8.120393 5.261255 6.112227 38 H 4.426516 8.121127 9.446617 7.186938 8.107092 39 H 6.781201 9.962556 11.192860 9.467066 10.414480 40 H 7.129270 9.175287 9.048520 9.032851 9.976899 41 H 4.916756 7.105124 6.747075 6.577907 7.510286 42 H 5.281077 6.501218 2.250406 3.355811 3.543342 43 H 4.721244 6.970920 3.798039 2.593365 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626479 6.143227 0.000000 10 N 15.698036 14.238663 13.664826 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433469 12 C 1.319978 2.199025 1.342794 7.193370 14.600193 13 C 3.609803 2.430086 1.453920 4.889175 12.326493 14 C 4.486472 2.880750 2.439665 3.775062 11.375418 15 C 4.934565 3.746047 3.279897 3.615643 11.003981 16 C 5.574431 4.251397 4.213262 4.035675 11.158546 17 C 6.172464 5.211361 5.150322 4.823691 11.395160 18 C 6.436922 5.876222 5.513574 5.078583 11.246629 19 C 5.639504 5.326529 4.703853 5.040878 11.478338 20 C 4.723911 4.233003 3.487779 4.552427 11.529620 21 C 5.787412 4.346207 3.763532 2.408532 9.952748 22 C 7.089599 5.401373 5.044120 1.299799 8.874725 23 C 9.188477 7.251500 7.173740 2.306891 7.769132 24 C 9.305871 7.568107 7.248024 1.377289 6.864806 25 C 10.636287 8.980637 8.574176 2.458631 5.389957 26 C 11.809468 10.034535 9.734387 3.739741 4.831925 27 C 13.046623 11.337574 10.969822 4.878116 3.509088 28 C 13.227088 11.690744 11.177348 5.072406 2.596085 29 C 12.199747 10.809097 10.191117 4.224502 3.511078 30 C 10.870117 9.435235 8.851034 2.838962 4.834823 31 C 14.590730 13.100118 12.550100 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199897 33 H 2.150171 3.226541 2.130194 7.327882 14.507251 34 H 5.887566 4.241435 4.478800 4.138265 11.253212 35 H 7.486013 6.960759 6.590447 5.458455 10.935125 36 H 6.039371 4.893836 4.043425 2.559214 9.706370 37 H 10.045535 8.026954 8.065916 3.349601 7.732673 38 H 11.842594 9.939711 9.776923 4.093360 5.635993 39 H 13.956355 12.175152 11.872968 5.844344 3.485513 40 H 12.526363 11.292002 10.572935 4.859942 3.488832 41 H 10.094547 8.810797 8.125415 2.462809 5.655026 42 H 3.931537 3.305122 2.068512 4.940588 12.117711 43 H 4.149553 2.779416 2.084639 5.089576 12.393323 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616539 1.516420 0.000000 15 C 4.676461 4.121068 2.677141 1.553052 0.000000 16 C 5.084985 5.052643 3.893979 2.587389 1.485555 17 C 5.818192 5.750225 4.987499 3.821170 2.458095 18 C 6.383613 5.879930 5.296543 4.360877 2.818451 19 C 5.804038 4.925503 4.470898 3.850265 2.411076 20 C 4.852987 3.857259 3.146965 2.660951 1.475788 21 C 5.493311 4.794937 2.597009 1.473003 1.573814 22 C 6.621920 6.175714 3.877495 2.617573 2.674755 23 C 8.504889 8.400165 6.078514 4.784723 4.870686 24 C 8.806226 8.377455 6.026146 4.829346 4.735240 25 C 10.208458 9.648528 7.300147 6.183178 5.981314 26 C 11.287499 10.866872 8.476173 7.327375 7.203231 27 C 12.582485 12.059986 9.678818 8.578317 8.383219 28 C 12.899463 12.168100 9.857084 8.844620 8.528456 29 C 11.976198 11.101381 8.873565 7.931213 7.533729 30 C 10.609639 9.796476 7.547488 6.560824 6.197744 31 C 14.300698 13.508028 11.218195 10.242794 9.892370 32 H 1.080182 3.133707 4.461612 4.886380 5.452463 33 H 3.149318 1.080264 2.877211 4.056270 4.413428 34 H 5.162607 5.477423 4.171670 2.768571 2.226984 35 H 7.455811 6.930113 6.315237 5.339873 3.789324 36 H 5.967248 4.896831 2.761731 2.186803 2.209699 37 H 9.274318 9.322540 7.023344 5.725123 5.841817 38 H 11.206987 10.976369 8.572874 7.378639 7.373176 39 H 13.433225 12.999193 10.594064 9.473652 9.324856 40 H 12.412905 11.386651 9.261925 8.416071 7.936798 41 H 9.936241 8.986123 6.835854 5.934068 5.485833 42 H 4.143720 2.666387 1.087470 2.175094 2.893805 43 H 3.891678 3.178660 1.093822 2.118455 3.544383 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457057 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739117 2.364173 1.328180 0.000000 21 C 2.637010 3.726086 4.042542 3.613481 2.649809 22 C 3.097466 4.134103 4.642038 4.571628 3.881653 23 C 4.721926 5.567228 6.298811 6.602570 6.140443 24 C 4.844739 5.579284 6.000375 6.180886 5.787936 25 C 6.109240 6.671963 6.904174 7.109133 6.860885 26 C 7.188795 7.741340 8.087612 8.399733 8.168871 27 C 8.398794 8.849441 9.062668 9.375832 9.234553 28 C 8.675194 9.027083 9.014363 9.239474 9.182033 29 C 7.814336 8.138892 7.978522 8.091755 8.048299 30 C 6.498215 6.920190 6.855354 6.943216 6.804815 31 C 10.044066 10.325562 10.229875 10.459432 10.468149 32 H 5.624451 6.287798 6.981569 6.551020 5.704026 33 H 5.514418 6.119461 5.998733 4.877364 3.860798 34 H 1.082869 2.109426 3.402670 3.826423 3.433658 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380036 4.355789 3.681808 2.727957 37 H 5.539046 6.326079 7.147838 7.559093 7.142760 38 H 7.240744 7.868271 8.398493 8.772562 8.478665 39 H 9.265824 9.718641 10.004060 10.373745 10.232442 40 H 8.309755 8.546312 8.204920 8.237530 8.268727 41 H 5.939148 6.334989 6.119409 6.073920 5.937246 42 H 4.303684 5.240181 5.250423 4.226593 2.929199 43 H 4.676742 5.873090 6.280573 5.507602 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888237 2.422930 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721584 3.025696 2.507502 1.400684 27 C 7.281073 5.973335 4.408637 3.778660 2.421837 28 C 7.448242 6.305877 5.210210 4.268738 2.793874 29 C 6.485279 5.516002 4.953158 3.763723 2.421259 30 C 5.124017 4.129922 3.771598 2.484610 1.400184 31 C 8.829333 7.726951 6.624586 5.707198 4.232346 32 H 6.324209 7.341397 9.051946 9.477344 10.910690 33 H 4.998290 6.448929 8.781620 8.594244 9.768834 34 H 2.970101 3.079349 4.282574 4.706855 6.058672 35 H 4.837273 5.239370 6.648680 6.261103 6.979181 36 H 1.085567 2.128806 4.482898 3.905453 4.935761 37 H 4.930872 3.482095 1.079996 2.211059 2.944126 38 H 6.291635 4.839809 2.726310 2.734086 2.161074 39 H 8.226949 6.869240 5.072842 4.655651 3.406704 40 H 6.948306 6.154772 5.896351 4.634406 3.406192 41 H 4.465002 3.728538 4.034518 2.672443 2.145048 42 H 2.753039 4.145748 6.481580 6.199491 7.340941 43 H 3.075686 4.099440 6.078714 6.108559 7.375705 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927223 13.250781 13.642162 12.773134 11.395628 33 H 11.046003 12.168951 12.156560 11.015734 9.766486 34 H 6.992550 8.273445 8.721587 8.003374 6.670885 35 H 8.112547 8.971637 8.841866 7.823286 6.825773 36 H 6.254500 7.317534 7.300998 6.214576 4.925004 37 H 2.915603 4.249230 5.284294 5.309000 4.310468 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150941 41 H 3.392000 3.873122 3.395842 2.149644 1.083514 42 H 8.599227 9.712137 9.736575 8.651616 7.385949 43 H 8.464758 9.675942 9.927433 9.023821 7.714069 31 32 33 34 35 31 C 0.000000 32 H 15.057692 0.000000 33 H 13.447747 4.164686 0.000000 34 H 10.120259 5.568090 6.084484 0.000000 35 H 9.972363 8.027490 6.989950 4.185320 0.000000 36 H 8.619994 6.894585 4.867185 3.980562 5.076001 37 H 6.627180 9.741458 9.759451 4.971500 7.439472 38 H 4.588163 11.771705 11.254488 6.884061 8.488852 39 H 2.671707 14.061520 13.147395 9.059966 9.897085 40 H 2.672989 13.255546 11.202636 8.618657 7.984165 41 H 4.603759 10.770577 8.884710 6.262424 6.127630 42 H 11.043841 5.193271 2.569259 4.791073 6.209945 43 H 11.286474 4.795487 3.539421 4.764887 7.280174 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604197 2.256716 0.000000 39 H 8.317341 4.704446 2.463046 0.000000 40 H 6.537911 6.330781 4.956913 4.297224 0.000000 41 H 4.120614 4.780247 4.292873 4.957262 2.486895 42 H 2.494096 7.490628 8.827313 10.679403 8.919841 43 H 3.224975 6.962230 8.494014 10.543551 9.465053 41 42 43 41 H 0.000000 42 H 6.569493 0.000000 43 H 7.089965 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253051 0.0636595 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4340106942 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000010 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2112 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3118 512. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001851 -0.000000272 0.000000237 2 9 -0.000000679 -0.000002786 0.000000416 3 9 -0.000001823 0.000001238 -0.000000334 4 8 0.000001266 0.000000707 0.000000236 5 1 0.000001398 0.000000796 -0.000000267 6 7 -0.000000550 0.000002041 -0.000000367 7 7 0.000000843 0.000001724 -0.000000301 8 7 -0.000000099 0.000001921 -0.000000343 9 7 0.000000386 -0.000000025 -0.000000078 10 7 -0.000000423 -0.000001638 0.000000131 11 6 0.000000304 0.000001825 -0.000000410 12 6 -0.000000825 0.000002696 -0.000000417 13 6 0.000000091 0.000002146 -0.000000249 14 6 0.000000392 0.000000804 0.000000031 15 6 -0.000000927 0.000000219 0.000000119 16 6 0.000000105 -0.000001156 0.000000147 17 6 -0.000001067 -0.000001605 0.000000068 18 6 -0.000002149 -0.000001581 0.000000207 19 6 -0.000002576 -0.000000626 -0.000000063 20 6 -0.000001764 0.000000271 -0.000000122 21 6 -0.000000024 0.000000680 -0.000000317 22 6 0.000000561 0.000000143 -0.000000010 23 6 0.000001780 -0.000001173 0.000000407 24 6 0.000000907 -0.000000585 -0.000000062 25 6 0.000000662 -0.000000901 0.000000181 26 6 0.000001347 -0.000001363 0.000000555 27 6 0.000001237 -0.000001606 0.000000189 28 6 0.000000097 -0.000001091 0.000000240 29 6 -0.000000679 -0.000000843 0.000000013 30 6 -0.000000320 -0.000000247 0.000000200 31 6 -0.000000091 -0.000001519 0.000000172 32 1 0.000000872 0.000001472 -0.000000119 33 1 -0.000001498 0.000002876 -0.000000520 34 1 0.000000588 -0.000001155 0.000000246 35 1 -0.000002569 -0.000002240 0.000000202 36 1 -0.000000690 0.000001184 -0.000000246 37 1 0.000002576 -0.000001352 0.000000330 38 1 0.000002270 -0.000001436 0.000000339 39 1 0.000001788 -0.000001838 0.000000360 40 1 -0.000001492 -0.000000618 -0.000000027 41 1 -0.000001011 -0.000000235 0.000000003 42 1 -0.000000701 0.000002419 -0.000000436 43 1 0.000000637 0.000002730 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000075 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 78 103 DE= -2.23D-11 DEPred=-1.12D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00062 0.00179 0.00364 0.00802 0.01048 Eigenvalues --- 0.01314 0.01630 0.01668 0.01701 0.01815 Eigenvalues --- 0.01896 0.01917 0.02008 0.02076 0.02094 Eigenvalues --- 0.02140 0.02148 0.02166 0.02187 0.02199 Eigenvalues --- 0.02210 0.02237 0.02282 0.02376 0.02477 Eigenvalues --- 0.02525 0.02550 0.02624 0.02675 0.03324 Eigenvalues --- 0.03400 0.03785 0.04572 0.05289 0.05815 Eigenvalues --- 0.05958 0.06204 0.06549 0.07211 0.07505 Eigenvalues --- 0.08264 0.09014 0.09204 0.10339 0.12336 Eigenvalues --- 0.13171 0.14485 0.15440 0.15820 0.15928 Eigenvalues --- 0.16004 0.16012 0.16018 0.16031 0.16147 Eigenvalues --- 0.16209 0.17356 0.18372 0.20474 0.21524 Eigenvalues --- 0.21976 0.22230 0.22647 0.22975 0.23754 Eigenvalues --- 0.23877 0.24311 0.24472 0.24801 0.24997 Eigenvalues --- 0.25192 0.25494 0.25986 0.27410 0.28791 Eigenvalues --- 0.29204 0.29848 0.30612 0.31464 0.32604 Eigenvalues --- 0.33317 0.33465 0.34313 0.34661 0.34920 Eigenvalues --- 0.35129 0.35240 0.35312 0.35389 0.35442 Eigenvalues --- 0.35473 0.35551 0.35666 0.35923 0.35945 Eigenvalues --- 0.36118 0.36793 0.37673 0.40321 0.42479 Eigenvalues --- 0.42621 0.43641 0.45777 0.46134 0.46342 Eigenvalues --- 0.47077 0.48061 0.48631 0.49098 0.50071 Eigenvalues --- 0.50879 0.51688 0.52645 0.53105 0.53935 Eigenvalues --- 0.54927 0.56269 0.57280 0.59746 0.61743 Eigenvalues --- 0.64377 0.67264 1.29685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.26616680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30356 0.69644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 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0.00000 -0.00000 3.08565 D55 -2.44255 0.00000 -0.00000 0.00000 -0.00000 -2.44255 D56 0.53889 0.00000 -0.00000 0.00000 -0.00000 0.53889 D57 1.27787 -0.00000 -0.00000 0.00000 -0.00000 1.27786 D58 -2.02388 0.00000 -0.00000 0.00000 -0.00000 -2.02388 D59 -0.19088 0.00000 -0.00000 0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 -0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 -0.00000 0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D63 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D64 -0.20459 -0.00000 -0.00000 0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 -0.00000 0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 -0.00000 0.00000 -0.00000 2.92234 D67 -2.82167 -0.00000 -0.00000 0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 -0.00000 0.00000 -0.00000 0.53948 D69 0.51686 0.00000 0.00000 -0.00000 0.00000 0.51686 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 D73 2.71970 0.00000 0.00000 -0.00000 0.00000 2.71970 D74 -0.25449 0.00000 0.00000 -0.00000 0.00000 -0.25449 D75 -0.14573 0.00000 0.00001 -0.00001 0.00000 -0.14573 D76 2.98315 0.00000 0.00001 -0.00001 0.00000 2.98316 D77 1.17051 0.00000 0.00001 -0.00001 0.00000 1.17051 D78 -1.98379 0.00000 0.00001 -0.00001 0.00000 -1.98378 D79 -2.75771 0.00000 0.00001 -0.00001 0.00000 -2.75771 D80 0.37118 0.00000 0.00001 -0.00001 0.00000 0.37118 D81 0.01200 -0.00000 -0.00000 0.00000 -0.00000 0.01200 D82 -3.13795 -0.00000 -0.00000 0.00000 -0.00000 -3.13795 D83 -3.12439 -0.00000 0.00000 0.00000 0.00000 -3.12439 D84 0.00884 0.00000 -0.00000 0.00000 0.00000 0.00884 D85 -3.00631 0.00000 0.00001 0.00000 0.00001 -3.00629 D86 0.13596 0.00000 0.00001 0.00000 0.00001 0.13598 D87 0.14399 0.00000 0.00001 0.00000 0.00002 0.14401 D88 -2.99692 0.00000 0.00001 0.00000 0.00002 -2.99690 D89 -3.13339 0.00000 0.00000 -0.00000 0.00000 -3.13339 D90 0.01859 0.00000 0.00000 -0.00000 0.00000 0.01859 D91 0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12368 -0.00000 0.00000 0.00000 0.00000 -3.12368 D93 3.13488 -0.00000 -0.00000 0.00000 -0.00000 3.13488 D94 -0.00554 -0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12749 0.00000 -0.00000 -0.00000 -0.00000 3.12749 D100 -0.00910 0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 0.00000 -0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 -0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.387917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578312 5.333684 7.261293 2 9 0 -1.127525 7.968426 3.817392 3 9 0 3.875555 9.622287 3.827601 4 8 0 3.099159 5.642126 4.899184 5 1 0 3.278974 5.389134 3.971806 6 7 0 5.299226 7.394280 0.962009 7 7 0 4.424396 5.993424 2.492955 8 7 0 4.969136 7.070873 3.098490 9 7 0 2.035428 7.549772 8.474665 10 7 0 -0.329073 9.373845 15.482061 11 6 0 4.644374 6.235753 1.212892 12 6 0 5.481510 7.894435 2.169882 13 6 0 4.924529 7.192420 4.546633 14 6 0 3.516937 6.947947 5.055011 15 6 0 2.405355 8.022704 4.909227 16 6 0 1.045686 7.535062 4.562267 17 6 0 0.101533 8.395004 4.137198 18 6 0 0.338407 9.827038 4.264418 19 6 0 1.627497 10.192303 4.201368 20 6 0 2.655267 9.363441 4.345382 21 6 0 3.040027 7.600912 6.286243 22 6 0 2.257424 6.937842 7.349616 23 6 0 0.953170 5.546248 8.843932 24 6 0 1.296771 6.773819 9.340233 25 6 0 0.946969 7.315625 10.666765 26 6 0 0.339250 6.516351 11.643368 27 6 0 0.007382 7.041423 12.882003 28 6 0 0.286501 8.384013 13.162373 29 6 0 0.898721 9.190789 12.197754 30 6 0 1.225293 8.656056 10.960531 31 6 0 -0.054487 8.932866 14.447554 32 1 0 4.320381 5.552459 0.441573 33 1 0 5.958811 8.830810 2.419597 34 1 0 0.815537 6.482143 4.667139 35 1 0 -0.478173 10.461967 4.602242 36 1 0 3.661841 8.394653 6.688459 37 1 0 0.371214 4.766005 9.311841 38 1 0 0.130231 5.471118 11.441989 39 1 0 -0.461962 6.420105 13.636375 40 1 0 1.113198 10.229575 12.422727 41 1 0 1.699611 9.270373 10.204463 42 1 0 5.293331 8.179815 4.814266 43 1 0 5.569274 6.427076 4.988221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111152 0.000000 3 F 5.954803 5.269361 0.000000 4 O 2.826247 4.944370 4.194372 0.000000 5 H 3.703519 5.108211 4.277416 0.977941 0.000000 6 N 7.600805 7.055917 3.899035 4.838562 4.142572 7 N 5.592182 6.039750 3.905272 2.769404 1.965746 8 N 5.643088 6.204168 2.870059 2.963213 2.539207 9 N 2.567542 5.645329 5.410785 4.189834 5.146893 10 N 9.356390 11.776130 12.392217 11.733533 12.703618 11 C 6.840879 6.565089 4.346999 4.040895 3.192599 12 C 6.907595 6.811689 2.883158 4.265862 3.791389 13 C 4.692701 6.145025 2.742555 2.420677 2.508011 14 C 3.351387 4.913665 2.964328 1.379851 1.913076 15 C 3.667021 3.698146 2.426946 2.479641 2.928765 16 C 3.523420 2.337839 3.592270 2.813088 3.152971 17 C 4.616549 1.339712 3.980618 4.140618 4.377070 18 C 5.541556 2.408988 3.569894 5.053529 5.331749 19 C 5.742102 3.561349 2.349125 4.832892 5.084340 20 C 5.089333 4.066245 1.350631 3.788393 4.040258 21 C 2.868389 4.857857 3.290742 2.400890 3.210246 22 C 1.744223 4.999659 4.714784 2.896897 3.853786 23 C 1.714856 5.955028 7.093519 4.491715 5.401080 24 C 2.544650 6.148664 6.719599 4.924658 5.887826 25 C 3.990479 7.186347 7.789189 6.379460 7.346570 26 C 4.704950 8.093569 9.123514 7.339304 8.292494 27 C 6.080836 9.182294 10.178694 8.674244 9.634572 28 C 6.767275 9.460489 10.077330 9.149277 10.118830 29 C 6.301408 8.708060 8.894222 8.408570 9.369333 30 C 4.984690 7.552021 7.670475 7.023893 7.983274 31 C 8.201371 10.727624 11.344775 10.580445 11.550381 32 H 7.353597 6.849286 5.312867 4.622739 3.684256 33 H 7.406799 7.274179 2.636070 4.949107 4.629904 34 H 2.937757 2.589710 4.464195 2.444258 2.783286 35 H 6.131800 2.693584 4.501120 6.009687 6.344072 36 H 3.746833 5.600243 3.120459 3.330843 4.069390 37 H 2.446240 6.533812 8.120392 5.261256 6.112228 38 H 4.426516 8.121144 9.446616 7.186938 8.107092 39 H 6.781201 9.962565 11.192858 9.467066 10.414480 40 H 7.129269 9.175262 9.048514 9.032853 9.976900 41 H 4.916755 7.105099 6.747069 6.577910 7.510287 42 H 5.281077 6.501218 2.250405 3.355811 3.543342 43 H 4.721243 6.970919 3.798039 2.593365 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626481 6.143228 0.000000 10 N 15.698036 14.238665 13.664828 7.617197 0.000000 11 C 1.354237 1.321240 2.087673 7.827299 15.433470 12 C 1.319978 2.199025 1.342794 7.193370 14.600193 13 C 3.609803 2.430086 1.453920 4.889176 12.326497 14 C 4.486472 2.880751 2.439666 3.775063 11.375418 15 C 4.934566 3.746048 3.279898 3.615641 11.003976 16 C 5.574430 4.251397 4.213262 4.035674 11.158539 17 C 6.172462 5.211359 5.150320 4.823690 11.395151 18 C 6.436919 5.876221 5.513573 5.078583 11.246619 19 C 5.639501 5.326528 4.703852 5.040878 11.478330 20 C 4.723910 4.233003 3.487779 4.552425 11.529614 21 C 5.787412 4.346208 3.763532 2.408533 9.952748 22 C 7.089599 5.401375 5.044121 1.299799 8.874725 23 C 9.188478 7.251502 7.173742 2.306892 7.769131 24 C 9.305872 7.568109 7.248025 1.377289 6.864805 25 C 10.636287 8.980639 8.574177 2.458631 5.389957 26 C 11.809469 10.034537 9.734387 3.739740 4.831924 27 C 13.046623 11.337576 10.969822 4.878116 3.509088 28 C 13.227088 11.690747 11.177349 5.072406 2.596084 29 C 12.199748 10.809100 10.191120 4.224503 3.511077 30 C 10.870117 9.435238 8.851037 2.838963 4.834822 31 C 14.590730 13.100120 12.550102 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587249 16.199898 33 H 2.150171 3.226541 2.130195 7.327881 14.507251 34 H 5.887567 4.241437 4.478800 4.138263 11.253204 35 H 7.486009 6.960758 6.590445 5.458455 10.935113 36 H 6.039371 4.893837 4.043425 2.559214 9.706372 37 H 10.045538 8.026958 8.065918 3.349602 7.732672 38 H 11.842594 9.939711 9.776921 4.093359 5.635993 39 H 13.956355 12.175153 11.872967 5.844343 3.485513 40 H 12.526364 11.292005 10.572940 4.859943 3.488831 41 H 10.094548 8.810800 8.125420 2.462811 5.655025 42 H 3.931537 3.305123 2.068512 4.940589 12.117714 43 H 4.149554 2.779416 2.084640 5.089579 12.393330 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066967 3.616539 1.516420 0.000000 15 C 4.676462 4.121068 2.677142 1.553053 0.000000 16 C 5.084985 5.052642 3.893978 2.587389 1.485555 17 C 5.818190 5.750222 4.987498 3.821170 2.458094 18 C 6.383611 5.879927 5.296543 4.360878 2.818451 19 C 5.804036 4.925500 4.470898 3.850265 2.411075 20 C 4.852986 3.857257 3.146965 2.660951 1.475788 21 C 5.493312 4.794937 2.597009 1.473003 1.573814 22 C 6.621922 6.175714 3.877495 2.617573 2.674754 23 C 8.504892 8.400166 6.078516 4.784724 4.870686 24 C 8.806227 8.377455 6.026148 4.829346 4.735239 25 C 10.208459 9.648528 7.300148 6.183179 5.981312 26 C 11.287500 10.866871 8.476172 7.327374 7.203232 27 C 12.582486 12.059985 9.678818 8.578317 8.383218 28 C 12.899464 12.168100 9.857087 8.844620 8.528452 29 C 11.976199 11.101383 8.873570 7.931215 7.533723 30 C 10.609640 9.796477 7.547494 6.560826 6.197738 31 C 14.300699 13.508028 11.218198 10.242794 9.892365 32 H 1.080182 3.133707 4.461612 4.886381 5.452464 33 H 3.149318 1.080264 2.877211 4.056270 4.413427 34 H 5.162608 5.477424 4.171670 2.768570 2.226984 35 H 7.455808 6.930110 6.315237 5.339873 3.789324 36 H 5.967248 4.896830 2.761731 2.186803 2.209699 37 H 9.274321 9.322542 7.023345 5.725124 5.841818 38 H 11.206988 10.976366 8.572870 7.378637 7.373178 39 H 13.433227 12.999191 10.594062 9.473651 9.324856 40 H 12.412906 11.386653 9.261933 8.416073 7.936790 41 H 9.936242 8.986126 6.835863 5.934070 5.485825 42 H 4.143720 2.666386 1.087470 2.175094 2.893806 43 H 3.891678 3.178660 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739117 2.364173 1.328180 0.000000 21 C 2.637010 3.726086 4.042543 3.613482 2.649809 22 C 3.097466 4.134104 4.642039 4.571629 3.881653 23 C 4.721927 5.567230 6.298813 6.602571 6.140444 24 C 4.844738 5.579284 6.000375 6.180885 5.787935 25 C 6.109238 6.671961 6.904171 7.109131 6.860882 26 C 7.188798 7.741346 8.087617 8.399736 8.168871 27 C 8.398795 8.849444 9.062671 9.375832 9.234552 28 C 8.675188 9.027076 9.014356 9.239469 9.182029 29 C 7.814325 8.138878 7.978507 8.091744 8.048292 30 C 6.498205 6.920177 6.855341 6.943206 6.804808 31 C 10.044059 10.325554 10.229867 10.459425 10.468144 32 H 5.624452 6.287797 6.981567 6.551018 5.704026 33 H 5.514416 6.119459 5.998731 4.877361 3.860796 34 H 1.082869 2.109426 3.402669 3.826423 3.433658 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380037 4.355791 3.681810 2.727957 37 H 5.539047 6.326081 7.147840 7.559094 7.142761 38 H 7.240752 7.868285 8.398506 8.772570 8.478668 39 H 9.265828 9.718648 10.004067 10.373749 10.232443 40 H 8.309741 8.546292 8.204898 8.237514 8.268716 41 H 5.939132 6.334968 6.119386 6.073903 5.937236 42 H 4.303684 5.240181 5.250424 4.226594 2.929199 43 H 4.676742 5.873089 6.280573 5.507602 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721584 3.025696 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210210 4.268737 2.793874 29 C 6.485280 5.516002 4.953156 3.763723 2.421258 30 C 5.124018 4.129923 3.771597 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232346 32 H 6.324209 7.341398 9.051949 9.477346 10.910692 33 H 4.998289 6.448928 8.781621 8.594244 9.768833 34 H 2.970100 3.079347 4.282574 4.706853 6.058669 35 H 4.837274 5.239372 6.648683 6.261104 6.979178 36 H 1.085567 2.128806 4.482898 3.905453 4.935762 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291633 4.839808 2.726311 2.734085 2.161074 39 H 8.226948 6.869239 5.072842 4.655651 3.406704 40 H 6.948308 6.154772 5.896350 4.634406 3.406192 41 H 4.465004 3.728540 4.034517 2.672443 2.145048 42 H 2.753040 4.145749 6.481581 6.199492 7.340942 43 H 3.075686 4.099441 6.078715 6.108561 7.375709 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250783 13.642163 12.773135 11.395629 33 H 11.046001 12.168950 12.156560 11.015736 9.766488 34 H 6.992552 8.273445 8.721581 8.003364 6.670875 35 H 8.112554 8.971640 8.841858 7.823268 6.825756 36 H 6.254499 7.317533 7.301000 6.214579 4.925008 37 H 2.915605 4.249230 5.284293 5.308999 4.310467 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150181 1.084158 2.154486 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599225 9.712136 9.736577 8.651622 7.385955 43 H 8.464756 9.675942 9.927439 9.023832 7.714079 31 32 33 34 35 31 C 0.000000 32 H 15.057693 0.000000 33 H 13.447747 4.164686 0.000000 34 H 10.120252 5.568092 6.084484 0.000000 35 H 9.972353 8.027488 6.989948 4.185320 0.000000 36 H 8.619996 6.894586 4.867184 3.980562 5.076003 37 H 6.627179 9.741462 9.759452 4.971500 7.439474 38 H 4.588163 11.771708 11.254484 6.884069 8.488867 39 H 2.671707 14.061522 13.147392 9.059969 9.897094 40 H 2.672988 13.255546 11.202639 8.618642 7.984138 41 H 4.603758 10.770577 8.884713 6.262409 6.127603 42 H 11.043844 5.193271 2.569259 4.791073 6.209946 43 H 11.286481 4.795486 3.539421 4.764886 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604193 2.256720 0.000000 39 H 8.317339 4.704447 2.463046 0.000000 40 H 6.537917 6.330778 4.956913 4.297224 0.000000 41 H 4.120621 4.780245 4.292873 4.957262 2.486895 42 H 2.494096 7.490629 8.827307 10.679401 8.919850 43 H 3.224975 6.962232 8.494007 10.543549 9.465067 41 42 43 41 H 0.000000 42 H 6.569503 0.000000 43 H 7.089979 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253053 0.0636595 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4340436246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000007 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2856 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2746 1302. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001872 -0.000000410 0.000000184 2 9 -0.000000686 -0.000002793 0.000000389 3 9 -0.000001951 0.000001253 -0.000000305 4 8 0.000001322 0.000000678 0.000000092 5 1 0.000001406 0.000000773 -0.000000160 6 7 -0.000000565 0.000002175 -0.000000358 7 7 0.000000764 0.000001656 -0.000000245 8 7 -0.000000138 0.000002048 -0.000000306 9 7 0.000000259 -0.000000067 -0.000000026 10 7 -0.000000377 -0.000001661 0.000000183 11 6 0.000000371 0.000001756 -0.000000296 12 6 -0.000000768 0.000002556 -0.000000402 13 6 0.000000059 0.000002125 -0.000000289 14 6 0.000000333 0.000000998 -0.000000080 15 6 -0.000000747 0.000000111 -0.000000003 16 6 -0.000000112 -0.000001050 0.000000139 17 6 -0.000001010 -0.000001695 0.000000178 18 6 -0.000002138 -0.000001668 0.000000168 19 6 -0.000002493 -0.000000474 -0.000000096 20 6 -0.000001715 0.000000227 -0.000000107 21 6 -0.000000064 0.000000659 -0.000000194 22 6 0.000000575 0.000000152 0.000000025 23 6 0.000001841 -0.000000955 0.000000308 24 6 0.000000942 -0.000000579 0.000000076 25 6 0.000000656 -0.000000859 0.000000176 26 6 0.000001431 -0.000001264 0.000000291 27 6 0.000001151 -0.000001665 0.000000183 28 6 0.000000133 -0.000001219 0.000000149 29 6 -0.000000566 -0.000000746 -0.000000050 30 6 -0.000000345 -0.000000533 0.000000075 31 6 -0.000000220 -0.000001363 0.000000435 32 1 0.000000862 0.000001460 -0.000000164 33 1 -0.000001538 0.000002893 -0.000000518 34 1 0.000000607 -0.000001167 0.000000229 35 1 -0.000002585 -0.000002222 0.000000201 36 1 -0.000000675 0.000001199 -0.000000227 37 1 0.000002570 -0.000001350 0.000000335 38 1 0.000002235 -0.000001432 0.000000342 39 1 0.000001733 -0.000001832 0.000000403 40 1 -0.000001444 -0.000000585 0.000000037 41 1 -0.000000954 -0.000000233 0.000000010 42 1 -0.000000718 0.000002426 -0.000000417 43 1 0.000000686 0.000002677 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002893 RMS 0.000001137 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 0.000000033 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 78 104 DE= 9.09D-12 DEPred=-1.39D-11 R=-6.55D-01 Trust test=-6.55D-01 RLast= 3.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00175 0.00201 0.00288 0.00795 0.01040 Eigenvalues --- 0.01317 0.01626 0.01670 0.01701 0.01815 Eigenvalues --- 0.01890 0.01915 0.02003 0.02076 0.02094 Eigenvalues --- 0.02140 0.02149 0.02167 0.02188 0.02199 Eigenvalues --- 0.02210 0.02232 0.02280 0.02390 0.02474 Eigenvalues --- 0.02529 0.02553 0.02621 0.02670 0.03299 Eigenvalues --- 0.03381 0.03787 0.04668 0.05205 0.05804 Eigenvalues --- 0.05951 0.06207 0.06554 0.07221 0.07467 Eigenvalues --- 0.08261 0.08828 0.09216 0.10278 0.12276 Eigenvalues --- 0.13215 0.14498 0.15352 0.15824 0.15961 Eigenvalues --- 0.16004 0.16012 0.16025 0.16031 0.16154 Eigenvalues --- 0.16169 0.17276 0.18346 0.20463 0.21535 Eigenvalues --- 0.22010 0.22346 0.22653 0.23002 0.23774 Eigenvalues --- 0.23861 0.24248 0.24481 0.24681 0.25005 Eigenvalues --- 0.25123 0.25549 0.25980 0.27261 0.28671 Eigenvalues --- 0.29245 0.29905 0.30604 0.31404 0.32916 Eigenvalues --- 0.33340 0.33473 0.34330 0.34680 0.34924 Eigenvalues --- 0.35115 0.35252 0.35327 0.35391 0.35442 Eigenvalues --- 0.35498 0.35549 0.35663 0.35918 0.35932 Eigenvalues --- 0.36124 0.36854 0.37923 0.40360 0.42481 Eigenvalues --- 0.42592 0.44212 0.45773 0.46140 0.46393 Eigenvalues --- 0.46940 0.48011 0.48686 0.48974 0.49913 Eigenvalues --- 0.50826 0.51425 0.51958 0.52662 0.53991 Eigenvalues --- 0.54957 0.56155 0.56996 0.59510 0.61865 Eigenvalues --- 0.64381 0.67429 1.29767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.09300248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74572006D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93484 0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58507 R35 2.04090 0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27738 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 -0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10515 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 -0.00000 -0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A49 1.99360 -0.00000 0.00000 -0.00000 -0.00000 1.99359 A50 2.19265 0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93318 -0.00000 0.00000 0.00000 0.00000 1.93318 A53 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A54 2.24781 0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 -0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12432 -0.00000 0.00000 0.00000 0.00000 3.12432 D5 -0.87220 -0.00000 0.00000 -0.00000 -0.00000 -0.87221 D6 1.68099 -0.00000 0.00000 -0.00000 -0.00000 1.68098 D7 2.90137 -0.00000 0.00000 -0.00000 -0.00000 2.90136 D8 -0.00777 -0.00000 0.00000 0.00000 0.00000 -0.00777 D9 3.13390 0.00000 0.00000 -0.00000 -0.00000 3.13390 D10 0.00722 0.00000 0.00000 -0.00000 -0.00000 0.00722 D11 -3.12391 -0.00000 0.00000 -0.00000 -0.00000 -3.12391 D12 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D13 3.13386 0.00000 0.00000 0.00000 0.00000 3.13386 D14 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D15 -3.13665 -0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 -0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D18 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D19 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D20 -0.86290 0.00000 0.00000 0.00000 0.00000 -0.86290 D21 -3.01220 -0.00000 0.00000 0.00000 0.00000 -3.01219 D22 1.19221 0.00000 0.00000 0.00000 0.00000 1.19222 D23 2.26931 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0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38610 -0.00000 0.00000 -0.00000 -0.00000 -2.38610 D46 0.20133 -0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 -0.00000 0.00000 -0.00000 -0.00000 -2.89083 D48 0.26531 0.00000 0.00000 -0.00000 -0.00000 0.26531 D49 -0.30399 -0.00000 0.00000 -0.00000 -0.00000 -0.30399 D50 2.85215 -0.00000 0.00000 -0.00000 -0.00000 2.85215 D51 2.26904 0.00000 0.00000 -0.00000 -0.00000 2.26904 D52 -0.85800 0.00000 0.00000 -0.00000 -0.00000 -0.85800 D53 0.10421 -0.00000 0.00000 0.00000 0.00000 0.10422 D54 3.08565 -0.00000 0.00000 0.00000 0.00000 3.08565 D55 -2.44255 0.00000 0.00000 0.00000 0.00000 -2.44255 D56 0.53889 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 -0.00000 0.00000 0.00000 0.00000 1.27787 D58 -2.02388 -0.00000 0.00000 0.00000 0.00000 -2.02388 D59 -0.19088 -0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20459 D65 -0.01794 -0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51686 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71970 0.00000 0.00000 -0.00000 -0.00000 2.71970 D74 -0.25449 0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14573 -0.00000 0.00000 0.00000 0.00000 -0.14573 D76 2.98316 -0.00000 0.00000 0.00000 0.00000 2.98316 D77 1.17051 -0.00000 0.00000 0.00000 0.00000 1.17052 D78 -1.98378 -0.00000 0.00000 0.00000 0.00000 -1.98378 D79 -2.75771 -0.00000 0.00000 0.00000 0.00000 -2.75771 D80 0.37118 -0.00000 0.00000 0.00000 0.00000 0.37118 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D83 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D84 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D85 -3.00629 -0.00000 0.00000 -0.00003 -0.00003 -3.00632 D86 0.13598 -0.00000 0.00000 -0.00003 -0.00003 0.13595 D87 0.14401 -0.00000 0.00000 -0.00003 -0.00003 0.14398 D88 -2.99690 -0.00000 0.00000 -0.00003 -0.00003 -2.99694 D89 -3.13339 -0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01859 -0.00000 0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12368 -0.00000 0.00000 -0.00000 -0.00000 -3.12368 D93 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13672 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12749 0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.464193D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578323 5.333681 7.261297 2 9 0 -1.127529 7.968409 3.817397 3 9 0 3.875545 9.622288 3.827595 4 8 0 3.099166 5.642127 4.899186 5 1 0 3.278980 5.389135 3.971808 6 7 0 5.299228 7.394283 0.962008 7 7 0 4.424396 5.993430 2.492955 8 7 0 4.969137 7.070879 3.098489 9 7 0 2.035427 7.549773 8.474665 10 7 0 -0.329070 9.373848 15.482061 11 6 0 4.644375 6.235757 1.212891 12 6 0 5.481512 7.894440 2.169881 13 6 0 4.924529 7.192427 4.546632 14 6 0 3.516939 6.947949 5.055011 15 6 0 2.405352 8.022702 4.909227 16 6 0 1.045685 7.535054 4.562269 17 6 0 0.101528 8.394992 4.137201 18 6 0 0.338397 9.827027 4.264419 19 6 0 1.627485 10.192297 4.201366 20 6 0 2.655258 9.363439 4.345379 21 6 0 3.040027 7.600914 6.286242 22 6 0 2.257427 6.937842 7.349617 23 6 0 0.953179 5.546245 8.843935 24 6 0 1.296773 6.773819 9.340233 25 6 0 0.946969 7.315626 10.666764 26 6 0 0.339221 6.516361 11.643357 27 6 0 0.007353 7.041433 12.881992 28 6 0 0.286502 8.384015 13.162372 29 6 0 0.898750 9.190782 12.197764 30 6 0 1.225321 8.656048 10.960541 31 6 0 -0.054485 8.932868 14.447554 32 1 0 4.320383 5.552463 0.441574 33 1 0 5.958813 8.830814 2.419595 34 1 0 0.815540 6.482134 4.667143 35 1 0 -0.478185 10.461954 4.602244 36 1 0 3.661839 8.394657 6.688457 37 1 0 0.371229 4.765998 9.311845 38 1 0 0.130176 5.471135 11.441969 39 1 0 -0.462014 6.420122 13.636355 40 1 0 1.113250 10.229562 12.422746 41 1 0 1.699661 9.270359 10.204481 42 1 0 5.293328 8.179824 4.814263 43 1 0 5.569278 6.427087 4.988221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111152 0.000000 3 F 5.954804 5.269361 0.000000 4 O 2.826247 4.944371 4.194372 0.000000 5 H 3.703519 5.108211 4.277415 0.977941 0.000000 6 N 7.600806 7.055924 3.899034 4.838563 4.142574 7 N 5.592181 6.039748 3.905267 2.769404 1.965746 8 N 5.643088 6.204169 2.870057 2.963213 2.539208 9 N 2.567542 5.645325 5.410786 4.189834 5.146893 10 N 9.356392 11.776128 12.392219 11.733533 12.703618 11 C 6.840879 6.565090 4.346995 4.040895 3.192599 12 C 6.907596 6.811696 2.883159 4.265864 3.791390 13 C 4.692701 6.145026 2.742555 2.420677 2.508011 14 C 3.351386 4.913666 2.964328 1.379851 1.913075 15 C 3.667021 3.698146 2.426947 2.479641 2.928764 16 C 3.523420 2.337839 3.592269 2.813088 3.152970 17 C 4.616549 1.339712 3.980617 4.140618 4.377070 18 C 5.541556 2.408989 3.569895 5.053530 5.331748 19 C 5.742102 3.561349 2.349125 4.832892 5.084338 20 C 5.089333 4.066245 1.350630 3.788392 4.040257 21 C 2.868389 4.857857 3.290743 2.400890 3.210245 22 C 1.744223 4.999657 4.714785 2.896897 3.853785 23 C 1.714856 5.955024 7.093520 4.491714 5.401080 24 C 2.544650 6.148659 6.719600 4.924658 5.887826 25 C 3.990479 7.186341 7.789190 6.379460 7.346570 26 C 4.704950 8.093544 9.123514 7.339307 8.292496 27 C 6.080837 9.182272 10.178694 8.674247 9.634574 28 C 6.767276 9.460485 10.077332 9.149278 10.118830 29 C 6.301409 8.708074 8.894225 8.408568 9.369331 30 C 4.984691 7.552037 7.670478 7.023891 7.983272 31 C 8.201372 10.727621 11.344777 10.580446 11.550381 32 H 7.353597 6.849286 5.312862 4.622739 3.684257 33 H 7.406801 7.274189 2.636076 4.949109 4.629905 34 H 2.937757 2.589710 4.464195 2.444259 2.783285 35 H 6.131799 2.693585 4.501120 6.009688 6.344071 36 H 3.746833 5.600242 3.120462 3.330843 4.069389 37 H 2.446240 6.533810 8.120393 5.261255 6.112227 38 H 4.426516 8.121103 9.446616 7.186943 8.107096 39 H 6.781202 9.962532 11.192858 9.467069 10.414483 40 H 7.129270 9.175289 9.048518 9.032850 9.976897 41 H 4.916756 7.105133 6.747074 6.577906 7.510284 42 H 5.281076 6.501218 2.250405 3.355811 3.543342 43 H 4.721242 6.970919 3.798038 2.593365 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192471 6.626480 6.143228 0.000000 10 N 15.698037 14.238664 13.664828 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827299 15.433470 12 C 1.319978 2.199025 1.342794 7.193372 14.600194 13 C 3.609803 2.430086 1.453920 4.889176 12.326496 14 C 4.486473 2.880750 2.439666 3.775063 11.375418 15 C 4.934568 3.746045 3.279898 3.615640 11.003976 16 C 5.574435 4.251394 4.213263 4.035672 11.158538 17 C 6.172467 5.211356 5.150322 4.823687 11.395149 18 C 6.436925 5.876218 5.513574 5.078579 11.246617 19 C 5.639505 5.326524 4.703852 5.040876 11.478329 20 C 4.723912 4.232999 3.487778 4.552425 11.529615 21 C 5.787414 4.346207 3.763532 2.408533 9.952748 22 C 7.089601 5.401374 5.044121 1.299799 8.874725 23 C 9.188480 7.251501 7.173742 2.306892 7.769133 24 C 9.305874 7.568108 7.248025 1.377289 6.864806 25 C 10.636289 8.980638 8.574178 2.458631 5.389957 26 C 11.809472 10.034539 9.734392 3.739742 4.831925 27 C 13.046626 11.337578 10.969826 4.878117 3.509088 28 C 13.227089 11.690746 11.177349 5.072406 2.596085 29 C 12.199747 10.809096 10.191116 4.224501 3.511078 30 C 10.870117 9.435234 8.851033 2.838961 4.834823 31 C 14.590731 13.100119 12.550102 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587248 16.199897 33 H 2.150171 3.226541 2.130195 7.327884 14.507252 34 H 5.887571 4.241434 4.478801 4.138261 11.253204 35 H 7.486015 6.960755 6.590446 5.458451 10.935110 36 H 6.039372 4.893836 4.043425 2.559215 9.706371 37 H 10.045539 8.026956 8.065918 3.349602 7.732675 38 H 11.842600 9.939717 9.776931 4.093362 5.635994 39 H 13.956360 12.175157 11.872974 5.844345 3.485514 40 H 12.526361 11.291999 10.572933 4.859940 3.488832 41 H 10.094546 8.810794 8.125411 2.462807 5.655025 42 H 3.931536 3.305122 2.068511 4.940589 12.117713 43 H 4.149553 2.779418 2.084640 5.089579 12.393329 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676462 4.121071 2.677141 1.553053 0.000000 16 C 5.084985 5.052647 3.893979 2.587389 1.485555 17 C 5.818191 5.750228 4.987498 3.821170 2.458095 18 C 6.383611 5.879933 5.296543 4.360878 2.818451 19 C 5.804034 4.925505 4.470898 3.850264 2.411075 20 C 4.852984 3.857261 3.146964 2.660951 1.475788 21 C 5.493312 4.794939 2.597009 1.473003 1.573814 22 C 6.621921 6.175716 3.877495 2.617573 2.674754 23 C 8.504892 8.400168 6.078516 4.784724 4.870686 24 C 8.806227 8.377457 6.026148 4.829347 4.735238 25 C 10.208459 9.648530 7.300149 6.183179 5.981311 26 C 11.287502 10.866877 8.476180 7.327377 7.203227 27 C 12.582487 12.059990 9.678824 8.578319 8.383214 28 C 12.899464 12.168101 9.857087 8.844620 8.528452 29 C 11.976197 11.101380 8.873564 7.931212 7.533726 30 C 10.609638 9.796475 7.547487 6.560823 6.197742 31 C 14.300699 13.508029 11.218198 10.242794 9.892365 32 H 1.080182 3.133707 4.461612 4.886380 5.452463 33 H 3.149318 1.080264 2.877211 4.056272 4.413433 34 H 5.162609 5.477428 4.171670 2.768570 2.226984 35 H 7.455808 6.930116 6.315237 5.339873 3.789323 36 H 5.967248 4.896832 2.761731 2.186803 2.209699 37 H 9.274321 9.322543 7.023344 5.725124 5.841817 38 H 11.206992 10.976376 8.572884 7.378643 7.373171 39 H 13.433229 12.999198 10.594072 9.473655 9.324850 40 H 12.412903 11.386648 9.261922 8.416069 7.936796 41 H 9.936239 8.986120 6.835849 5.934065 5.485833 42 H 4.143720 2.666386 1.087470 2.175094 2.893805 43 H 3.891679 3.178658 1.093822 2.118455 3.544383 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457057 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739117 2.364173 1.328180 0.000000 21 C 2.637009 3.726086 4.042543 3.613481 2.649809 22 C 3.097464 4.134103 4.642037 4.571628 3.881653 23 C 4.721925 5.567227 6.298811 6.602570 6.140444 24 C 4.844736 5.579280 6.000371 6.180883 5.787934 25 C 6.109235 6.671956 6.904167 7.109128 6.860882 26 C 7.188785 7.741326 8.087598 8.399724 8.168866 27 C 8.398784 8.849427 9.062653 9.375821 9.234547 28 C 8.675187 9.027073 9.014353 9.239467 9.182028 29 C 7.814333 8.138889 7.978519 8.091752 8.048296 30 C 6.498214 6.920190 6.855354 6.943215 6.804814 31 C 10.044059 10.325552 10.229864 10.459424 10.468144 32 H 5.624451 6.287796 6.981565 6.551015 5.704023 33 H 5.514424 6.119468 5.998740 4.877370 3.860803 34 H 1.082869 2.109426 3.402669 3.826422 3.433658 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380036 4.355790 3.681809 2.727958 37 H 5.539046 6.326080 7.147839 7.559093 7.142761 38 H 7.240731 7.868253 8.398475 8.772550 8.478659 39 H 9.265812 9.718622 10.004042 10.373732 10.232435 40 H 8.309755 8.546314 8.204921 8.237530 8.268725 41 H 5.939152 6.334997 6.119417 6.073925 5.937247 42 H 4.303684 5.240181 5.250423 4.226593 2.929199 43 H 4.676742 5.873089 6.280573 5.507601 4.186516 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096662 4.721585 3.025695 2.507502 1.400684 27 C 7.281074 5.973335 4.408637 3.778660 2.421837 28 C 7.448242 6.305877 5.210211 4.268738 2.793874 29 C 6.485278 5.516001 4.953159 3.763723 2.421259 30 C 5.124016 4.129921 3.771599 2.484610 1.400184 31 C 8.829333 7.726952 6.624587 5.707198 4.232346 32 H 6.324209 7.341398 9.051949 9.477346 10.910692 33 H 4.998292 6.448931 8.781623 8.594247 9.768836 34 H 2.970100 3.079347 4.282573 4.706851 6.058667 35 H 4.837273 5.239370 6.648680 6.261099 6.979172 36 H 1.085567 2.128806 4.482898 3.905454 4.935763 37 H 4.930873 3.482096 1.079996 2.211059 2.944127 38 H 6.291638 4.839811 2.726308 2.734086 2.161074 39 H 8.226951 6.869241 5.072842 4.655652 3.406704 40 H 6.948304 6.154770 5.896352 4.634406 3.406192 41 H 4.465000 3.728537 4.034519 2.672443 2.145048 42 H 2.753039 4.145749 6.481581 6.199493 7.340943 43 H 3.075685 4.099441 6.078715 6.108562 7.375710 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927225 13.250783 13.642163 12.773134 11.395628 33 H 11.046008 12.168956 12.156562 11.015734 9.766486 34 H 6.992540 8.273435 8.721580 8.003371 6.670884 35 H 8.112529 8.971618 8.841853 7.823282 6.825772 36 H 6.254504 7.317537 7.300999 6.214574 4.925002 37 H 2.915603 4.249230 5.284296 5.309003 4.310471 38 H 1.084783 2.134148 3.386605 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405551 3.873815 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392000 3.873122 3.395842 2.149643 1.083514 42 H 8.599233 9.712142 9.736577 8.651615 7.385947 43 H 8.464768 9.675952 9.927439 9.023821 7.714068 31 32 33 34 35 31 C 0.000000 32 H 15.057692 0.000000 33 H 13.447749 4.164686 0.000000 34 H 10.120251 5.568092 6.084490 0.000000 35 H 9.972349 8.027486 6.989957 4.185320 0.000000 36 H 8.619995 6.894585 4.867186 3.980562 5.076002 37 H 6.627182 9.741461 9.759454 4.971499 7.439473 38 H 4.588163 11.771710 11.254496 6.884048 8.488829 39 H 2.671707 14.061522 13.147401 9.059954 9.897062 40 H 2.672989 13.255544 11.202633 8.618656 7.984166 41 H 4.603759 10.770576 8.884707 6.262426 6.127640 42 H 11.043843 5.193271 2.569259 4.791073 6.209946 43 H 11.286480 4.795488 3.539418 4.764886 7.280174 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604203 2.256712 0.000000 39 H 8.317346 4.704445 2.463046 0.000000 40 H 6.537908 6.330784 4.956913 4.297225 0.000000 41 H 4.120609 4.780251 4.292874 4.957262 2.486895 42 H 2.494096 7.490629 8.827323 10.679411 8.919837 43 H 3.224975 6.962231 8.494029 10.543565 9.465050 41 42 43 41 H 0.000000 42 H 6.569487 0.000000 43 H 7.089958 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253053 0.0636595 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4340493700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000025 -0.000019 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2853 1713. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2498 1725. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001840 -0.000000372 0.000000152 2 9 -0.000000650 -0.000002773 0.000000398 3 9 -0.000001927 0.000001258 -0.000000314 4 8 0.000001326 0.000000651 0.000000050 5 1 0.000001384 0.000000761 -0.000000152 6 7 -0.000000585 0.000002222 -0.000000331 7 7 0.000000810 0.000001650 -0.000000220 8 7 -0.000000098 0.000002122 -0.000000273 9 7 0.000000309 -0.000000034 0.000000058 10 7 -0.000000424 -0.000001626 0.000000224 11 6 0.000000365 0.000001761 -0.000000326 12 6 -0.000000808 0.000002479 -0.000000427 13 6 0.000000072 0.000002114 -0.000000318 14 6 0.000000349 0.000001010 -0.000000073 15 6 -0.000000723 0.000000130 -0.000000050 16 6 -0.000000099 -0.000001025 0.000000162 17 6 -0.000001071 -0.000001718 0.000000158 18 6 -0.000002101 -0.000001669 0.000000142 19 6 -0.000002419 -0.000000495 -0.000000080 20 6 -0.000001840 0.000000247 -0.000000072 21 6 -0.000000064 0.000000662 -0.000000184 22 6 0.000000575 0.000000067 -0.000000037 23 6 0.000001858 -0.000000942 0.000000255 24 6 0.000000919 -0.000000610 0.000000131 25 6 0.000000679 -0.000000852 0.000000166 26 6 0.000001466 -0.000001284 0.000000407 27 6 0.000001293 -0.000001290 0.000000349 28 6 0.000000080 -0.000001171 0.000000313 29 6 -0.000000819 -0.000000921 0.000000194 30 6 -0.000000428 -0.000000448 0.000000144 31 6 -0.000000040 -0.000001622 -0.000000148 32 1 0.000000856 0.000001455 -0.000000170 33 1 -0.000001557 0.000002873 -0.000000516 34 1 0.000000594 -0.000001183 0.000000228 35 1 -0.000002597 -0.000002229 0.000000205 36 1 -0.000000677 0.000001218 -0.000000216 37 1 0.000002553 -0.000001337 0.000000349 38 1 0.000002332 -0.000001480 0.000000345 39 1 0.000001850 -0.000001835 0.000000349 40 1 -0.000001532 -0.000000630 -0.000000048 41 1 -0.000001019 -0.000000211 -0.000000062 42 1 -0.000000730 0.000002416 -0.000000407 43 1 0.000000700 0.000002661 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002873 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000094 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 78 105 DE= -1.73D-11 DEPred=-4.46D-12 R= 3.87D+00 Trust test= 3.87D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00011 0.00312 0.00382 0.00864 0.01049 Eigenvalues --- 0.01346 0.01650 0.01674 0.01694 0.01814 Eigenvalues --- 0.01896 0.01917 0.02009 0.02077 0.02094 Eigenvalues --- 0.02138 0.02147 0.02163 0.02180 0.02197 Eigenvalues --- 0.02209 0.02239 0.02290 0.02357 0.02464 Eigenvalues --- 0.02533 0.02548 0.02618 0.02673 0.03245 Eigenvalues --- 0.03348 0.04033 0.04572 0.05315 0.05799 Eigenvalues --- 0.06057 0.06288 0.06556 0.07163 0.07606 Eigenvalues --- 0.08267 0.09194 0.09251 0.10703 0.12342 Eigenvalues --- 0.13236 0.14499 0.15483 0.15821 0.15965 Eigenvalues --- 0.16004 0.16013 0.16031 0.16037 0.16149 Eigenvalues --- 0.16308 0.17392 0.18688 0.20577 0.21636 Eigenvalues --- 0.22007 0.22217 0.22579 0.22974 0.23786 Eigenvalues --- 0.23856 0.24302 0.24486 0.24742 0.25019 Eigenvalues --- 0.25217 0.25435 0.25983 0.27469 0.28869 Eigenvalues --- 0.29390 0.29830 0.30850 0.31757 0.33156 Eigenvalues --- 0.33347 0.33542 0.34285 0.34688 0.34912 Eigenvalues --- 0.35112 0.35242 0.35332 0.35387 0.35443 Eigenvalues --- 0.35511 0.35549 0.35668 0.35917 0.35946 Eigenvalues --- 0.36139 0.36708 0.38139 0.40407 0.42502 Eigenvalues --- 0.42739 0.43740 0.45752 0.45905 0.46327 Eigenvalues --- 0.47110 0.48035 0.48629 0.48940 0.50084 Eigenvalues --- 0.50944 0.51783 0.52550 0.53802 0.54607 Eigenvalues --- 0.54984 0.56394 0.58126 0.60112 0.61634 Eigenvalues --- 0.64391 0.67625 1.29689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.27210661D-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: 0.13759 0.86241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 -0.00000 0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 -0.00000 0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 0.00000 2.45626 R14 2.60270 0.00000 -0.00000 0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 -0.00000 0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 0.00000 2.06702 R21 2.93484 0.00000 0.00000 0.00000 0.00000 2.93484 R22 2.78357 0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 0.00000 2.04633 R28 2.75344 -0.00000 -0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 0.00000 -0.00000 0.00000 -0.00000 2.58507 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 -0.00000 0.00000 -0.00000 2.78733 R37 2.64691 0.00000 -0.00000 0.00000 -0.00000 2.64691 R38 2.64596 0.00000 -0.00000 0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 -0.00000 0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 0.00000 0.00000 2.64304 R44 2.71832 -0.00000 -0.00000 0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 -0.00000 0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04754 A1 1.55200 0.00000 -0.00000 0.00000 0.00000 1.55200 A2 1.87155 0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 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2.71970 0.00000 0.00000 0.00000 0.00000 2.71970 D74 -0.25449 0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14573 0.00000 -0.00000 0.00000 0.00000 -0.14573 D76 2.98316 0.00000 -0.00000 0.00000 0.00000 2.98316 D77 1.17052 0.00000 -0.00000 0.00000 0.00000 1.17052 D78 -1.98378 0.00000 -0.00000 0.00000 0.00000 -1.98378 D79 -2.75771 0.00000 -0.00000 0.00000 -0.00000 -2.75771 D80 0.37118 0.00000 -0.00000 0.00000 -0.00000 0.37118 D81 0.01200 -0.00000 0.00000 -0.00000 0.00000 0.01200 D82 -3.13795 -0.00000 -0.00000 -0.00000 -0.00000 -3.13795 D83 -3.12439 0.00000 0.00000 0.00000 0.00000 -3.12439 D84 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D85 -3.00632 0.00000 0.00003 0.00000 0.00003 -3.00630 D86 0.13595 0.00000 0.00003 0.00000 0.00003 0.13597 D87 0.14398 0.00000 0.00003 0.00000 0.00003 0.14401 D88 -2.99694 0.00000 0.00003 0.00000 0.00003 -2.99691 D89 -3.13339 -0.00000 0.00000 -0.00000 0.00000 -3.13339 D90 0.01859 0.00000 0.00000 -0.00000 0.00000 0.01859 D91 0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 -0.00000 0.00000 -3.12368 D93 3.13488 -0.00000 -0.00000 0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13672 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 0.00000 -0.00000 0.00000 -0.00000 3.12749 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 0.00000 -0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.549549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578316 5.333682 7.261295 2 9 0 -1.127524 7.968423 3.817394 3 9 0 3.875556 9.622287 3.827604 4 8 0 3.099160 5.642125 4.899184 5 1 0 3.278972 5.389135 3.971804 6 7 0 5.299225 7.394283 0.962008 7 7 0 4.424390 5.993429 2.492952 8 7 0 4.969135 7.070874 3.098489 9 7 0 2.035429 7.549771 8.474666 10 7 0 -0.329076 9.373849 15.482059 11 6 0 4.644369 6.235758 1.212889 12 6 0 5.481512 7.894436 2.169882 13 6 0 4.924530 7.192419 4.546632 14 6 0 3.516939 6.947946 5.055012 15 6 0 2.405355 8.022703 4.909229 16 6 0 1.045687 7.535060 4.562269 17 6 0 0.101534 8.395002 4.137200 18 6 0 0.338407 9.827035 4.264419 19 6 0 1.627497 10.192302 4.201369 20 6 0 2.655267 9.363440 4.345384 21 6 0 3.040029 7.600910 6.286243 22 6 0 2.257426 6.937840 7.349617 23 6 0 0.953173 5.546246 8.843934 24 6 0 1.296772 6.773818 9.340234 25 6 0 0.946969 7.315625 10.666764 26 6 0 0.339247 6.516352 11.643367 27 6 0 0.007378 7.041425 12.882002 28 6 0 0.286499 8.384015 13.162371 29 6 0 0.898721 9.190789 12.197753 30 6 0 1.225294 8.656055 10.960531 31 6 0 -0.054489 8.932868 14.447552 32 1 0 4.320374 5.552467 0.441570 33 1 0 5.958816 8.830809 2.419598 34 1 0 0.815538 6.482141 4.667143 35 1 0 -0.478173 10.461965 4.602243 36 1 0 3.661843 8.394651 6.688459 37 1 0 0.371218 4.766002 9.311843 38 1 0 0.130227 5.471120 11.441988 39 1 0 -0.461968 6.420108 13.636373 40 1 0 1.113200 10.229576 12.422727 41 1 0 1.699614 9.270372 10.204463 42 1 0 5.293333 8.179813 4.814265 43 1 0 5.569274 6.427074 4.988218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111153 0.000000 3 F 5.954803 5.269362 0.000000 4 O 2.826248 4.944369 4.194372 0.000000 5 H 3.703520 5.108207 4.277415 0.977941 0.000000 6 N 7.600807 7.055918 3.899035 4.838564 4.142574 7 N 5.592182 6.039744 3.905269 2.769404 1.965746 8 N 5.643089 6.204165 2.870057 2.963213 2.539208 9 N 2.567542 5.645327 5.410783 4.189834 5.146893 10 N 9.356391 11.776126 12.392214 11.733534 12.703618 11 C 6.840880 6.565084 4.346997 4.040896 3.192600 12 C 6.907597 6.811691 2.883159 4.265864 3.791391 13 C 4.692701 6.145024 2.742554 2.420677 2.508011 14 C 3.351387 4.913665 2.964327 1.379851 1.913075 15 C 3.667022 3.698146 2.426946 2.479641 2.928763 16 C 3.523421 2.337839 3.592270 2.813087 3.152967 17 C 4.616550 1.339712 3.980618 4.140617 4.377066 18 C 5.541558 2.408988 3.569895 5.053529 5.331745 19 C 5.742103 3.561350 2.349125 4.832892 5.084337 20 C 5.089333 4.066245 1.350631 3.788392 4.040256 21 C 2.868389 4.857857 3.290741 2.400890 3.210245 22 C 1.744223 4.999659 4.714782 2.896898 3.853786 23 C 1.714856 5.955027 7.093518 4.491716 5.401081 24 C 2.544650 6.148662 6.719597 4.924658 5.887826 25 C 3.990479 7.186344 7.789186 6.379461 7.346570 26 C 4.704950 8.093564 9.123512 7.339306 8.292495 27 C 6.080836 9.182289 10.178691 8.674246 9.634573 28 C 6.767276 9.460485 10.077327 9.149278 10.118830 29 C 6.301408 8.708057 8.894219 8.408571 9.369333 30 C 4.984690 7.552019 7.670472 7.023894 7.983274 31 C 8.201371 10.727620 11.344772 10.580446 11.550381 32 H 7.353598 6.849280 5.312864 4.622740 3.684258 33 H 7.406801 7.274184 2.636075 4.949109 4.629906 34 H 2.937757 2.589710 4.464196 2.444258 2.783283 35 H 6.131801 2.693584 4.501120 6.009687 6.344068 36 H 3.746833 5.600243 3.120457 3.330843 4.069390 37 H 2.446240 6.533812 8.120392 5.261257 6.112229 38 H 4.426516 8.121139 9.446614 7.186939 8.107093 39 H 6.781202 9.962559 11.192855 9.467068 10.414482 40 H 7.129269 9.175260 9.048510 9.032853 9.976899 41 H 4.916755 7.105099 6.747066 6.577909 7.510287 42 H 5.281077 6.501219 2.250405 3.355811 3.543343 43 H 4.721243 6.970918 3.798038 2.593364 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143228 0.000000 10 N 15.698036 14.238665 13.664829 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827299 15.433470 12 C 1.319978 2.199025 1.342794 7.193371 14.600194 13 C 3.609803 2.430086 1.453920 4.889177 12.326499 14 C 4.486473 2.880750 2.439666 3.775063 11.375419 15 C 4.934566 3.746045 3.279897 3.615640 11.003974 16 C 5.574431 4.251392 4.213260 4.035672 11.158536 17 C 6.172461 5.211352 5.150318 4.823689 11.395148 18 C 6.436918 5.876214 5.513570 5.078581 11.246615 19 C 5.639500 5.326522 4.703850 5.040877 11.478328 20 C 4.723910 4.232998 3.487777 4.552424 11.529612 21 C 5.787413 4.346207 3.763531 2.408533 9.952748 22 C 7.089600 5.401374 5.044121 1.299799 8.874725 23 C 9.188480 7.251503 7.173743 2.306892 7.769132 24 C 9.305873 7.568109 7.248025 1.377289 6.864806 25 C 10.636288 8.980639 8.574178 2.458631 5.389957 26 C 11.809470 10.034538 9.734388 3.739740 4.831925 27 C 13.046624 11.337577 10.969823 4.878116 3.509088 28 C 13.227088 11.690747 11.177350 5.072406 2.596085 29 C 12.199747 10.809099 10.191119 4.224502 3.511077 30 C 10.870117 9.435237 8.851037 2.838963 4.834823 31 C 14.590730 13.100120 12.550102 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587248 16.199897 33 H 2.150171 3.226541 2.130195 7.327883 14.507252 34 H 5.887570 4.241433 4.478800 4.138261 11.253201 35 H 7.486008 6.960751 6.590443 5.458454 10.935109 36 H 6.039371 4.893836 4.043425 2.559215 9.706372 37 H 10.045540 8.026958 8.065919 3.349602 7.732672 38 H 11.842596 9.939713 9.776923 4.093359 5.635994 39 H 13.956357 12.175155 11.872969 5.844344 3.485513 40 H 12.526363 11.292004 10.572939 4.859943 3.488831 41 H 10.094547 8.810798 8.125419 2.462811 5.655025 42 H 3.931537 3.305122 2.068512 4.940589 12.117715 43 H 4.149553 2.779417 2.084640 5.089581 12.393334 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066967 3.616541 1.516420 0.000000 15 C 4.676460 4.121069 2.677142 1.553053 0.000000 16 C 5.084982 5.052644 3.893978 2.587389 1.485555 17 C 5.818186 5.750224 4.987497 3.821170 2.458094 18 C 6.383605 5.879928 5.296543 4.360877 2.818451 19 C 5.804030 4.925501 4.470898 3.850265 2.411076 20 C 4.852983 3.857258 3.146965 2.660951 1.475788 21 C 5.493312 4.794938 2.597009 1.473003 1.573814 22 C 6.621922 6.175715 3.877496 2.617573 2.674754 23 C 8.504893 8.400168 6.078516 4.784724 4.870686 24 C 8.806228 8.377457 6.026149 4.829347 4.735238 25 C 10.208459 9.648529 7.300150 6.183179 5.981310 26 C 11.287501 10.866873 8.476174 7.327375 7.203230 27 C 12.582487 12.059987 9.678820 8.578317 8.383216 28 C 12.899464 12.168100 9.857088 8.844621 8.528450 29 C 11.976198 11.101383 8.873571 7.931214 7.533721 30 C 10.609639 9.796477 7.547494 6.560826 6.197737 31 C 14.300699 13.508029 11.218200 10.242794 9.892364 32 H 1.080182 3.133708 4.461612 4.886381 5.452462 33 H 3.149318 1.080264 2.877211 4.056272 4.413431 34 H 5.162608 5.477426 4.171670 2.768570 2.226983 35 H 7.455802 6.930110 6.315237 5.339873 3.789323 36 H 5.967248 4.896830 2.761732 2.186802 2.209699 37 H 9.274323 9.322543 7.023345 5.725124 5.841817 38 H 11.206990 10.976369 8.572873 7.378638 7.373177 39 H 13.433228 12.999193 10.594065 9.473652 9.324854 40 H 12.412904 11.386652 9.261934 8.416073 7.936788 41 H 9.936240 8.986125 6.835863 5.934070 5.485823 42 H 4.143720 2.666386 1.087470 2.175094 2.893807 43 H 3.891678 3.178659 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739117 2.364173 1.328180 0.000000 21 C 2.637010 3.726087 4.042544 3.613482 2.649809 22 C 3.097465 4.134104 4.642039 4.571629 3.881653 23 C 4.721927 5.567230 6.298813 6.602572 6.140443 24 C 4.844737 5.579282 6.000374 6.180885 5.787933 25 C 6.109235 6.671958 6.904169 7.109129 6.860880 26 C 7.188795 7.741342 8.087614 8.399734 8.168869 27 C 8.398792 8.849440 9.062667 9.375830 9.234550 28 C 8.675186 9.027073 9.014353 9.239466 9.182026 29 C 7.814323 8.138876 7.978505 8.091742 8.048289 30 C 6.498203 6.920176 6.855339 6.943204 6.804806 31 C 10.044057 10.325551 10.229863 10.459423 10.468141 32 H 5.624448 6.287790 6.981559 6.551011 5.704021 33 H 5.514421 6.119464 5.998735 4.877366 3.860801 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380037 4.355792 3.681811 2.727957 37 H 5.539047 6.326081 7.147840 7.559094 7.142761 38 H 7.240749 7.868281 8.398502 8.772567 8.478666 39 H 9.265824 9.718643 10.004063 10.373746 10.232441 40 H 8.309739 8.546291 8.204896 8.237512 8.268714 41 H 5.939131 6.334968 6.119386 6.073903 5.937234 42 H 4.303685 5.240182 5.250425 4.226595 2.929201 43 H 4.676741 5.873088 6.280573 5.507602 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721584 3.025696 2.507502 1.400684 27 C 7.281073 5.973334 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210210 4.268738 2.793874 29 C 6.485280 5.516002 4.953157 3.763723 2.421259 30 C 5.124018 4.129922 3.771597 2.484610 1.400184 31 C 8.829333 7.726951 6.624586 5.707198 4.232346 32 H 6.324209 7.341399 9.051951 9.477346 10.910692 33 H 4.998291 6.448930 8.781623 8.594246 9.768835 34 H 2.970099 3.079346 4.282573 4.706851 6.058666 35 H 4.837275 5.239372 6.648683 6.261103 6.979176 36 H 1.085567 2.128806 4.482898 3.905454 4.935763 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291634 4.839809 2.726311 2.734086 2.161074 39 H 8.226949 6.869240 5.072843 4.655652 3.406704 40 H 6.948307 6.154772 5.896350 4.634406 3.406192 41 H 4.465004 3.728539 4.034517 2.672443 2.145048 42 H 2.753040 4.145749 6.481581 6.199493 7.340943 43 H 3.075686 4.099442 6.078717 6.108564 7.375712 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927226 13.250784 13.642163 12.773134 11.395628 33 H 11.046003 12.168952 12.156561 11.015736 9.766488 34 H 6.992549 8.273441 8.721578 8.003361 6.670873 35 H 8.112550 8.971636 8.841855 7.823266 6.825755 36 H 6.254500 7.317534 7.301000 6.214579 4.925008 37 H 2.915605 4.249230 5.284294 5.308999 4.310467 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599227 9.712137 9.736578 8.651622 7.385955 43 H 8.464761 9.675946 9.927443 9.023834 7.714081 31 32 33 34 35 31 C 0.000000 32 H 15.057692 0.000000 33 H 13.447748 4.164686 0.000000 34 H 10.120249 5.568091 6.084488 0.000000 35 H 9.972350 8.027480 6.989952 4.185319 0.000000 36 H 8.619996 6.894585 4.867185 3.980561 5.076004 37 H 6.627180 9.741464 9.759454 4.971498 7.439475 38 H 4.588163 11.771710 11.254487 6.884065 8.488863 39 H 2.671707 14.061523 13.147394 9.059965 9.897089 40 H 2.672989 13.255543 11.202639 8.618640 7.984136 41 H 4.603759 10.770575 8.884713 6.262407 6.127603 42 H 11.043845 5.193271 2.569259 4.791073 6.209948 43 H 11.286485 4.795487 3.539419 4.764885 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604195 2.256720 0.000000 39 H 8.317340 4.704447 2.463047 0.000000 40 H 6.537917 6.330779 4.956913 4.297225 0.000000 41 H 4.120621 4.780246 4.292873 4.957262 2.486895 42 H 2.494096 7.490629 8.827310 10.679403 8.919850 43 H 3.224977 6.962233 8.494012 10.543554 9.465069 41 42 43 41 H 0.000000 42 H 6.569503 0.000000 43 H 7.089981 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253054 0.0636595 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4341326052 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000018 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2330 1844. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3294 2691. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 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 0.000001864 -0.000000442 0.000000159 2 9 -0.000000670 -0.000002783 0.000000389 3 9 -0.000001967 0.000001251 -0.000000306 4 8 0.000001328 0.000000657 -0.000000016 5 1 0.000001398 0.000000780 -0.000000046 6 7 -0.000000579 0.000002260 -0.000000394 7 7 0.000000757 0.000001632 -0.000000201 8 7 -0.000000095 0.000002086 -0.000000325 9 7 0.000000238 -0.000000025 0.000000006 10 7 -0.000000406 -0.000001632 0.000000216 11 6 0.000000401 0.000001776 -0.000000252 12 6 -0.000000788 0.000002469 -0.000000419 13 6 0.000000039 0.000002125 -0.000000295 14 6 0.000000341 0.000000994 -0.000000121 15 6 -0.000000646 0.000000089 -0.000000008 16 6 -0.000000211 -0.000001000 0.000000136 17 6 -0.000000998 -0.000001739 0.000000196 18 6 -0.000002150 -0.000001603 0.000000140 19 6 -0.000002480 -0.000000530 -0.000000063 20 6 -0.000001727 0.000000272 -0.000000112 21 6 -0.000000089 0.000000671 -0.000000171 22 6 0.000000576 0.000000107 0.000000029 23 6 0.000001857 -0.000000929 0.000000249 24 6 0.000000972 -0.000000590 0.000000115 25 6 0.000000672 -0.000000831 0.000000176 26 6 0.000001440 -0.000001280 0.000000315 27 6 0.000001191 -0.000001467 0.000000289 28 6 0.000000116 -0.000001217 0.000000205 29 6 -0.000000682 -0.000000807 0.000000105 30 6 -0.000000370 -0.000000533 0.000000089 31 6 -0.000000133 -0.000001501 0.000000149 32 1 0.000000849 0.000001466 -0.000000164 33 1 -0.000001548 0.000002862 -0.000000515 34 1 0.000000610 -0.000001178 0.000000218 35 1 -0.000002574 -0.000002242 0.000000196 36 1 -0.000000681 0.000001195 -0.000000221 37 1 0.000002574 -0.000001338 0.000000336 38 1 0.000002270 -0.000001443 0.000000342 39 1 0.000001778 -0.000001824 0.000000365 40 1 -0.000001474 -0.000000617 0.000000001 41 1 -0.000000967 -0.000000231 -0.000000020 42 1 -0.000000733 0.000002424 -0.000000411 43 1 0.000000702 0.000002664 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000022 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 78 106 DE= 5.50D-11 DEPred=-4.55D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00159 0.00306 0.00841 0.01052 Eigenvalues --- 0.01313 0.01642 0.01676 0.01695 0.01814 Eigenvalues --- 0.01884 0.01910 0.02005 0.02078 0.02093 Eigenvalues --- 0.02139 0.02149 0.02165 0.02186 0.02199 Eigenvalues --- 0.02210 0.02236 0.02283 0.02386 0.02470 Eigenvalues --- 0.02530 0.02550 0.02623 0.02665 0.03276 Eigenvalues --- 0.03351 0.03832 0.04620 0.05118 0.05775 Eigenvalues --- 0.05915 0.06202 0.06512 0.07095 0.07484 Eigenvalues --- 0.08300 0.08850 0.09222 0.10180 0.12279 Eigenvalues --- 0.13257 0.14606 0.15371 0.15825 0.15949 Eigenvalues --- 0.16004 0.16013 0.16026 0.16031 0.16159 Eigenvalues --- 0.16166 0.17347 0.18363 0.20610 0.21609 Eigenvalues --- 0.22014 0.22400 0.22585 0.22958 0.23758 Eigenvalues --- 0.23896 0.24238 0.24507 0.24668 0.25012 Eigenvalues --- 0.25183 0.25600 0.25980 0.27204 0.28660 Eigenvalues --- 0.29222 0.29873 0.30727 0.31326 0.32764 Eigenvalues --- 0.33292 0.33485 0.34294 0.34697 0.34919 Eigenvalues --- 0.35118 0.35209 0.35321 0.35390 0.35440 Eigenvalues --- 0.35475 0.35549 0.35656 0.35895 0.35925 Eigenvalues --- 0.36129 0.36776 0.38005 0.40480 0.42345 Eigenvalues --- 0.42494 0.42895 0.45739 0.46070 0.46222 Eigenvalues --- 0.46686 0.47928 0.48600 0.48981 0.49712 Eigenvalues --- 0.51121 0.51457 0.51988 0.52629 0.53906 Eigenvalues --- 0.55004 0.56166 0.57004 0.59476 0.62051 Eigenvalues --- 0.64391 0.67296 1.29785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.25622282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.28644 -0.28644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R12 2.74751 0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 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0.00000 2.50990 R32 2.79200 -0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 0.00000 -0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 -0.00000 0.00000 -0.00000 2.78733 R37 2.64691 0.00000 -0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 0.00000 -0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 -0.00000 0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 -0.00000 0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 0.00000 2.04754 A1 1.55200 0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 -0.00000 -0.00000 1.87155 A3 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-0.00000 3.08565 D55 -2.44255 -0.00000 -0.00000 -0.00000 -0.00000 -2.44255 D56 0.53889 -0.00000 -0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 -0.00000 -0.00000 -0.00000 -0.00001 1.27786 D58 -2.02388 -0.00000 -0.00000 -0.00000 -0.00000 -2.02389 D59 -0.19088 0.00000 -0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 -0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 -0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 0.00000 -0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 -0.00000 -0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 -0.00000 -0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 -0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 -0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 0.00000 -0.00000 -0.00000 -0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40518 0.00000 -0.00000 0.00000 0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 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D91 0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 -0.00000 -0.00000 -3.12368 D93 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 -0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 0.00000 0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12749 0.00000 -0.00000 0.00000 0.00000 3.12749 D100 -0.00910 -0.00000 -0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.579260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578333 5.333672 7.261302 2 9 0 -1.127520 7.968424 3.817408 3 9 0 3.875563 9.622285 3.827615 4 8 0 3.099163 5.642121 4.899181 5 1 0 3.278965 5.389136 3.971798 6 7 0 5.299214 7.394294 0.962002 7 7 0 4.424372 5.993439 2.492942 8 7 0 4.969130 7.070876 3.098482 9 7 0 2.035435 7.549766 8.474667 10 7 0 -0.329100 9.373863 15.482045 11 6 0 4.644348 6.235774 1.212879 12 6 0 5.481511 7.894438 2.169879 13 6 0 4.924533 7.192412 4.546627 14 6 0 3.516944 6.947940 5.055012 15 6 0 2.405361 8.022700 4.909235 16 6 0 1.045692 7.535058 4.562279 17 6 0 0.101539 8.395001 4.137211 18 6 0 0.338414 9.827034 4.264431 19 6 0 1.627504 10.192301 4.201379 20 6 0 2.655273 9.363437 4.345392 21 6 0 3.040039 7.600903 6.286247 22 6 0 2.257437 6.937833 7.349621 23 6 0 0.953187 5.546238 8.843940 24 6 0 1.296780 6.773814 9.340236 25 6 0 0.946971 7.315624 10.666764 26 6 0 0.339249 6.516352 11.643368 27 6 0 0.007374 7.041429 12.881999 28 6 0 0.286488 8.384021 13.162364 29 6 0 0.898710 9.190794 12.197744 30 6 0 1.225290 8.656056 10.960526 31 6 0 -0.054507 8.932879 14.447541 32 1 0 4.320344 5.552490 0.441557 33 1 0 5.958824 8.830805 2.419598 34 1 0 0.815542 6.482140 4.667154 35 1 0 -0.478165 10.461964 4.602256 36 1 0 3.661856 8.394642 6.688462 37 1 0 0.371234 4.765994 9.311850 38 1 0 0.130233 5.471118 11.441992 39 1 0 -0.461973 6.420113 13.636371 40 1 0 1.113184 10.229582 12.422715 41 1 0 1.699610 9.270371 10.204457 42 1 0 5.293341 8.179803 4.814264 43 1 0 5.569278 6.427062 4.988205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111161 0.000000 3 F 5.954803 5.269364 0.000000 4 O 2.826249 4.944367 4.194372 0.000000 5 H 3.703520 5.108196 4.277414 0.977941 0.000000 6 N 7.600809 7.055910 3.899034 4.838565 4.142577 7 N 5.592182 6.039725 3.905262 2.769403 1.965746 8 N 5.643089 6.204158 2.870054 2.963213 2.539210 9 N 2.567542 5.645319 5.410776 4.189836 5.146894 10 N 9.356391 11.776098 12.392201 11.733537 12.703620 11 C 6.840882 6.565067 4.346991 4.040897 3.192601 12 C 6.907599 6.811689 2.883161 4.265866 3.791394 13 C 4.692700 6.145022 2.742554 2.420676 2.508013 14 C 3.351387 4.913664 2.964327 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928759 16 C 3.523426 2.337839 3.592272 2.813086 3.152960 17 C 4.616558 1.339712 3.980620 4.140616 4.377057 18 C 5.541565 2.408988 3.569895 5.053527 5.331736 19 C 5.742110 3.561350 2.349125 4.832892 5.084331 20 C 5.089336 4.066245 1.350631 3.788392 4.040252 21 C 2.868389 4.857858 3.290738 2.400890 3.210244 22 C 1.744223 4.999658 4.714779 2.896899 3.853786 23 C 1.714856 5.955027 7.093515 4.491717 5.401082 24 C 2.544650 6.148655 6.719591 4.924661 5.887828 25 C 3.990479 7.186330 7.789178 6.379463 7.346572 26 C 4.704951 8.093552 9.123504 7.339309 8.292498 27 C 6.080837 9.182272 10.178682 8.674249 9.634576 28 C 6.767276 9.460462 10.077316 9.149281 10.118831 29 C 6.301407 8.708033 8.894206 8.408573 9.369333 30 C 4.984690 7.551999 7.670460 7.023895 7.983274 31 C 8.201371 10.727594 11.344759 10.580449 11.550383 32 H 7.353600 6.849257 5.312857 4.622740 3.684258 33 H 7.406804 7.274190 2.636082 4.949111 4.629909 34 H 2.937760 2.589710 4.464198 2.444257 2.783277 35 H 6.131810 2.693583 4.501120 6.009686 6.344059 36 H 3.746833 5.600244 3.120452 3.330844 4.069390 37 H 2.446241 6.533814 8.120390 5.261259 6.112230 38 H 4.426517 8.121131 9.446609 7.186944 8.107097 39 H 6.781202 9.962543 11.192847 9.467072 10.414485 40 H 7.129269 9.175233 9.048496 9.032855 9.976899 41 H 4.916754 7.105078 6.747053 6.577910 7.510285 42 H 5.281075 6.501220 2.250405 3.355811 3.543344 43 H 4.721241 6.970915 3.798038 2.593362 2.712177 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626478 6.143229 0.000000 10 N 15.698033 14.238665 13.664831 7.617197 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433466 12 C 1.319978 2.199025 1.342794 7.193372 14.600194 13 C 3.609803 2.430087 1.453920 4.889181 12.326506 14 C 4.486474 2.880747 2.439665 3.775064 11.375420 15 C 4.934564 3.746035 3.279894 3.615635 11.003964 16 C 5.574428 4.251379 4.213256 4.035665 11.158519 17 C 6.172454 5.211335 5.150311 4.823682 11.395125 18 C 6.436908 5.876196 5.513562 5.078575 11.246591 19 C 5.639491 5.326507 4.703843 5.040872 11.478308 20 C 4.723905 4.232987 3.487772 4.552418 11.529597 21 C 5.787412 4.346203 3.763530 2.408533 9.952748 22 C 7.089600 5.401372 5.044121 1.299799 8.874725 23 C 9.188482 7.251503 7.173743 2.306892 7.769132 24 C 9.305873 7.568108 7.248027 1.377289 6.864806 25 C 10.636287 8.980638 8.574179 2.458631 5.389957 26 C 11.809471 10.034539 9.734390 3.739740 4.831925 27 C 13.046624 11.337578 10.969826 4.878116 3.509088 28 C 13.227086 11.690746 11.177352 5.072406 2.596084 29 C 12.199743 10.809096 10.191120 4.224502 3.511077 30 C 10.870114 9.435234 8.851037 2.838962 4.834822 31 C 14.590728 13.100119 12.550105 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199891 33 H 2.150171 3.226541 2.130195 7.327885 14.507254 34 H 5.887571 4.241425 4.478798 4.138252 11.253183 35 H 7.485997 6.960733 6.590435 5.458448 10.935081 36 H 6.039369 4.893832 4.043423 2.559217 9.706375 37 H 10.045542 8.026959 8.065920 3.349602 7.732673 38 H 11.842599 9.939716 9.776927 4.093359 5.635994 39 H 13.956358 12.175157 11.872972 5.844344 3.485514 40 H 12.526357 11.292000 10.572939 4.859942 3.488831 41 H 10.094542 8.810794 8.125418 2.462810 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117722 43 H 4.149551 2.779420 2.084640 5.089590 12.393352 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066965 3.616542 1.516420 0.000000 15 C 4.676453 4.121070 2.677142 1.553054 0.000000 16 C 5.084972 5.052645 3.893977 2.587388 1.485555 17 C 5.818169 5.750222 4.987496 3.821169 2.458094 18 C 6.383587 5.879925 5.296542 4.360877 2.818451 19 C 5.804015 4.925499 4.470898 3.850266 2.411077 20 C 4.852972 3.857258 3.146965 2.660951 1.475788 21 C 5.493309 4.794938 2.597009 1.473003 1.573814 22 C 6.621920 6.175717 3.877497 2.617573 2.674753 23 C 8.504894 8.400170 6.078518 4.784725 4.870685 24 C 8.806227 8.377458 6.026152 4.829347 4.735234 25 C 10.208458 9.648530 7.300155 6.183180 5.981304 26 C 11.287502 10.866875 8.476179 7.327377 7.203225 27 C 12.582487 12.059989 9.678826 8.578318 8.383209 28 C 12.899461 12.168101 9.857095 8.844622 8.528441 29 C 11.976193 11.101382 8.873577 7.931215 7.533711 30 C 10.609634 9.796477 7.547500 6.560826 6.197728 31 C 14.300696 13.508030 11.218207 10.242795 9.892354 32 H 1.080182 3.133708 4.461612 4.886379 5.452452 33 H 3.149318 1.080264 2.877210 4.056275 4.413436 34 H 5.162603 5.477430 4.171669 2.768569 2.226983 35 H 7.455783 6.930107 6.315237 5.339873 3.789323 36 H 5.967244 4.896830 2.761732 2.186802 2.209699 37 H 9.274324 9.322546 7.023346 5.725125 5.841817 38 H 11.206993 10.976372 8.572877 7.378640 7.373174 39 H 13.433229 12.999196 10.594071 9.473653 9.324848 40 H 12.412898 11.386651 9.261940 8.416072 7.936777 41 H 9.936234 8.986124 6.835868 5.934069 5.485813 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891679 3.178657 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637009 3.726088 4.042546 3.613485 2.649809 22 C 3.097463 4.134104 4.642040 4.571631 3.881652 23 C 4.721926 5.567230 6.298815 6.602573 6.140443 24 C 4.844730 5.579276 6.000368 6.180881 5.787929 25 C 6.109225 6.671947 6.904158 7.109121 6.860873 26 C 7.188786 7.741332 8.087604 8.399726 8.168862 27 C 8.398781 8.849426 9.062652 9.375819 9.234541 28 C 8.675171 9.027055 9.014333 9.239451 9.182014 29 C 7.814307 8.138855 7.978483 8.091725 8.048276 30 C 6.498189 6.920158 6.855321 6.943190 6.804795 31 C 10.044041 10.325530 10.229841 10.459405 10.468128 32 H 5.624434 6.287769 6.981536 6.550991 5.704008 33 H 5.514427 6.119469 5.998740 4.877371 3.860807 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479059 4.380039 4.355794 3.681813 2.727957 37 H 5.539047 6.326083 7.147842 7.559096 7.142760 38 H 7.240744 7.868275 8.398496 8.772563 8.478662 39 H 9.265814 9.718630 10.004049 10.373736 10.232432 40 H 8.309721 8.546267 8.204871 8.237492 8.268699 41 H 5.939116 6.334949 6.119366 6.073887 5.937221 42 H 4.303686 5.240183 5.250427 4.226599 2.929204 43 H 4.676739 5.873086 6.280572 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721584 3.025697 2.507502 1.400684 27 C 7.281073 5.973334 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210210 4.268737 2.793874 29 C 6.485279 5.516002 4.953157 3.763723 2.421258 30 C 5.124017 4.129922 3.771597 2.484610 1.400184 31 C 8.829332 7.726951 6.624586 5.707198 4.232346 32 H 6.324205 7.341396 9.051951 9.477344 10.910689 33 H 4.998293 6.448932 8.781625 8.594248 9.768837 34 H 2.970098 3.079342 4.282570 4.706842 6.058654 35 H 4.837278 5.239374 6.648685 6.261097 6.979164 36 H 1.085567 2.128806 4.482899 3.905455 4.935764 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291635 4.839809 2.726311 2.734086 2.161074 39 H 8.226949 6.869240 5.072843 4.655652 3.406704 40 H 6.948307 6.154771 5.896350 4.634406 3.406192 41 H 4.465003 3.728538 4.034517 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199495 7.340947 43 H 3.075689 4.099446 6.078720 6.108572 7.375724 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927226 13.250783 13.642158 12.773126 11.395621 33 H 11.046006 12.168954 12.156563 11.015738 9.766490 34 H 6.992538 8.273429 8.721562 8.003344 6.670857 35 H 8.112538 8.971619 8.841832 7.823241 6.825735 36 H 6.254501 7.317536 7.301002 6.214582 4.925010 37 H 2.915605 4.249231 5.284294 5.308999 4.310467 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405551 3.873815 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599230 9.712142 9.736584 8.651628 7.385959 43 H 8.464772 9.675960 9.927459 9.023850 7.714095 31 32 33 34 35 31 C 0.000000 32 H 15.057687 0.000000 33 H 13.447750 4.164686 0.000000 34 H 10.120232 5.568083 6.084495 0.000000 35 H 9.972323 8.027455 6.989957 4.185318 0.000000 36 H 8.619999 6.894581 4.867185 3.980560 5.076008 37 H 6.627180 9.741465 9.759457 4.971496 7.439478 38 H 4.588163 11.771713 11.254491 6.884058 8.488857 39 H 2.671707 14.061523 13.147398 9.059954 9.897073 40 H 2.672988 13.255534 11.202640 8.618622 7.984107 41 H 4.603759 10.770566 8.884714 6.262391 6.127581 42 H 11.043851 5.193271 2.569259 4.791074 6.209951 43 H 11.286502 4.795489 3.539416 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604196 2.256720 0.000000 39 H 8.317342 4.704448 2.463047 0.000000 40 H 6.537919 6.330779 4.956913 4.297224 0.000000 41 H 4.120623 4.780246 4.292873 4.957262 2.486895 42 H 2.494096 7.490629 8.827312 10.679407 8.919856 43 H 3.224981 6.962235 8.494022 10.543568 9.465087 41 42 43 41 H 0.000000 42 H 6.569507 0.000000 43 H 7.089995 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4346766355 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000016 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2645 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3200 1151. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 3 cycles NFock= 3 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 0.000001907 -0.000000396 0.000000146 2 9 -0.000000811 -0.000002805 0.000000335 3 9 -0.000002118 0.000001199 -0.000000257 4 8 0.000001273 0.000000681 -0.000000017 5 1 0.000001446 0.000000791 0.000000082 6 7 -0.000000513 0.000002246 -0.000000446 7 7 0.000000816 0.000001638 -0.000000243 8 7 0.000000031 0.000002087 -0.000000362 9 7 0.000000274 -0.000000014 0.000000067 10 7 -0.000000372 -0.000001650 0.000000279 11 6 0.000000389 0.000001773 -0.000000219 12 6 -0.000000958 0.000002513 -0.000000397 13 6 0.000000003 0.000002138 -0.000000292 14 6 0.000000254 0.000000991 -0.000000181 15 6 -0.000000594 0.000000180 -0.000000048 16 6 -0.000000161 -0.000001023 0.000000194 17 6 -0.000000883 -0.000001976 0.000000298 18 6 -0.000002132 -0.000001332 0.000000057 19 6 -0.000002233 -0.000000766 0.000000016 20 6 -0.000001744 0.000000352 -0.000000210 21 6 -0.000000168 0.000000683 -0.000000132 22 6 0.000000596 0.000000042 -0.000000086 23 6 0.000001820 -0.000000891 0.000000217 24 6 0.000000956 -0.000000613 0.000000209 25 6 0.000000679 -0.000000812 0.000000139 26 6 0.000001440 -0.000001289 0.000000264 27 6 0.000001168 -0.000001499 0.000000320 28 6 0.000000146 -0.000001246 0.000000189 29 6 -0.000000647 -0.000000764 0.000000077 30 6 -0.000000387 -0.000000561 0.000000084 31 6 -0.000000189 -0.000001456 0.000000135 32 1 0.000000871 0.000001463 -0.000000153 33 1 -0.000001552 0.000002839 -0.000000515 34 1 0.000000621 -0.000001121 0.000000184 35 1 -0.000002663 -0.000002199 0.000000216 36 1 -0.000000700 0.000001161 -0.000000220 37 1 0.000002567 -0.000001340 0.000000337 38 1 0.000002275 -0.000001441 0.000000352 39 1 0.000001785 -0.000001832 0.000000371 40 1 -0.000001469 -0.000000618 0.000000004 41 1 -0.000000973 -0.000000226 -0.000000011 42 1 -0.000000739 0.000002411 -0.000000421 43 1 0.000000687 0.000002684 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002839 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 0.000000227 RMS 0.000000051 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 78 107 DE= -7.64D-11 DEPred=-2.58D-12 R= 2.96D+01 Trust test= 2.96D+01 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00067 0.00164 0.00410 0.00831 0.00909 Eigenvalues --- 0.01242 0.01639 0.01649 0.01691 0.01810 Eigenvalues --- 0.01894 0.01911 0.02006 0.02076 0.02091 Eigenvalues --- 0.02137 0.02148 0.02163 0.02175 0.02194 Eigenvalues --- 0.02207 0.02222 0.02278 0.02348 0.02466 Eigenvalues --- 0.02534 0.02546 0.02608 0.02665 0.03154 Eigenvalues --- 0.03327 0.03883 0.04648 0.04893 0.05787 Eigenvalues --- 0.05953 0.06207 0.06388 0.07072 0.07518 Eigenvalues --- 0.08270 0.09157 0.09207 0.10301 0.12298 Eigenvalues --- 0.13078 0.14430 0.15462 0.15809 0.15903 Eigenvalues --- 0.16004 0.16013 0.16030 0.16046 0.16144 Eigenvalues --- 0.16226 0.17301 0.18420 0.20497 0.21480 Eigenvalues --- 0.21991 0.22231 0.22647 0.22910 0.23608 Eigenvalues --- 0.23860 0.24328 0.24500 0.24701 0.25022 Eigenvalues --- 0.25246 0.25478 0.25960 0.27280 0.28323 Eigenvalues --- 0.28981 0.29539 0.30274 0.31490 0.32352 Eigenvalues --- 0.33272 0.33486 0.34226 0.34613 0.34897 Eigenvalues --- 0.35114 0.35192 0.35295 0.35388 0.35426 Eigenvalues --- 0.35449 0.35541 0.35668 0.35909 0.35936 Eigenvalues --- 0.36113 0.36709 0.37912 0.39929 0.41392 Eigenvalues --- 0.42493 0.42641 0.45748 0.45979 0.46171 Eigenvalues --- 0.46825 0.47941 0.48471 0.48793 0.49710 Eigenvalues --- 0.51102 0.51789 0.52541 0.52898 0.53768 Eigenvalues --- 0.54966 0.56370 0.57265 0.59487 0.61749 Eigenvalues --- 0.64431 0.67325 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.42064825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.68548536D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 0.00000 0.00000 3.29611 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00001 -0.00001 2.93483 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80730 R24 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 -0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 -0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04755 A1 1.55200 0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27737 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 -0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 -0.00000 0.00000 0.00000 0.00000 1.87444 A20 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 -0.00000 -0.00000 1.99969 A24 2.11921 -0.00000 0.00000 0.00000 0.00000 2.11922 A25 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A26 2.03739 0.00000 0.00000 0.00001 0.00001 2.03740 A27 2.14523 -0.00000 0.00000 0.00000 0.00000 2.14523 A28 1.94333 0.00000 0.00000 -0.00000 -0.00000 1.94333 A29 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A30 2.10538 0.00000 0.00000 -0.00001 -0.00001 2.10537 A31 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07479 -0.00000 0.00000 0.00000 0.00000 2.07479 A36 2.07867 -0.00000 0.00000 -0.00000 -0.00000 2.07867 A37 2.00400 -0.00000 0.00000 -0.00000 -0.00000 2.00399 A38 2.06984 0.00000 0.00000 0.00000 0.00000 2.06984 A39 2.18573 0.00000 0.00000 0.00000 0.00000 2.18573 A40 2.17565 0.00000 0.00000 0.00001 0.00001 2.17566 A41 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06415 A42 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A43 2.06842 0.00000 0.00000 -0.00001 -0.00001 2.06841 A44 2.18236 -0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 0.00000 0.00000 0.00001 0.00001 2.13697 A47 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 0.00000 0.00000 0.00000 0.00000 1.99360 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93318 A53 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10219 A54 2.24781 0.00000 0.00000 -0.00000 -0.00000 2.24781 A55 1.99575 -0.00000 0.00000 0.00000 0.00000 1.99575 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 A57 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 A58 2.11805 -0.00000 0.00000 -0.00000 -0.00000 2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 0.00000 0.00000 0.00000 0.00000 2.07858 A61 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A62 2.09901 0.00000 0.00000 -0.00000 -0.00000 2.09901 A63 2.07706 -0.00000 0.00000 0.00000 0.00000 2.07706 A64 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A68 2.09173 -0.00000 0.00000 -0.00000 -0.00000 2.09173 A69 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A74 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 -0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 0.00000 0.00000 0.00001 0.00001 3.14172 D1 0.01120 -0.00000 0.00000 0.00000 0.00000 0.01121 D2 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01256 -0.00000 0.00000 -0.00001 -0.00001 -0.01257 D4 3.12432 0.00000 0.00000 -0.00001 -0.00001 3.12431 D5 -0.87221 0.00000 0.00000 0.00001 0.00001 -0.87221 D6 1.68097 0.00000 0.00000 0.00001 0.00001 1.68099 D7 2.90135 0.00000 0.00000 0.00002 0.00002 2.90137 D8 -0.00777 -0.00000 0.00000 0.00000 0.00000 -0.00776 D9 3.13390 0.00000 0.00000 -0.00000 -0.00000 3.13390 D10 0.00722 0.00000 0.00000 -0.00000 -0.00000 0.00721 D11 -3.12391 -0.00000 0.00000 0.00000 0.00000 -3.12390 D12 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D13 3.13386 0.00000 0.00000 0.00001 0.00001 3.13387 D14 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D15 -3.13665 -0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 -0.00000 0.00000 0.00000 0.00000 -0.00471 D17 3.12694 0.00000 0.00000 -0.00000 -0.00000 3.12694 D18 -3.13769 -0.00000 0.00000 -0.00001 -0.00001 -3.13770 D19 -0.00604 -0.00000 0.00000 -0.00001 -0.00001 -0.00605 D20 -0.86289 -0.00000 0.00000 -0.00001 -0.00001 -0.86291 D21 -3.01219 -0.00000 0.00000 -0.00001 -0.00001 -3.01220 D22 1.19222 -0.00000 0.00000 -0.00001 -0.00001 1.19221 D23 2.26932 -0.00000 0.00000 -0.00001 -0.00001 2.26931 D24 0.12002 -0.00000 0.00000 -0.00000 -0.00000 0.12002 D25 -1.95875 -0.00000 0.00000 -0.00000 -0.00000 -1.95876 D26 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D27 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D28 -0.00362 -0.00000 0.00000 -0.00001 -0.00001 -0.00363 D29 -3.13754 -0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.18935 0.00000 0.00000 -0.00000 -0.00000 1.18934 D31 -1.32371 -0.00000 0.00000 -0.00001 -0.00001 -1.32372 D32 -2.62643 -0.00000 0.00000 -0.00001 -0.00001 -2.62644 D33 -2.98732 0.00000 0.00000 -0.00001 -0.00001 -2.98733 D34 0.78280 -0.00000 0.00000 -0.00001 -0.00001 0.78279 D35 -0.51991 -0.00000 0.00000 -0.00002 -0.00002 -0.51993 D36 -0.88286 -0.00000 0.00000 -0.00000 -0.00000 -0.88287 D37 2.88726 -0.00000 0.00000 -0.00001 -0.00001 2.88725 D38 1.58455 -0.00000 0.00000 -0.00001 -0.00001 1.58453 D39 -0.04596 -0.00000 0.00000 -0.00000 -0.00000 -0.04596 D40 -2.56341 -0.00000 0.00000 -0.00001 -0.00001 -2.56343 D41 2.45548 0.00000 0.00000 0.00001 0.00001 2.45549 D42 -0.06197 0.00000 0.00000 -0.00001 -0.00001 -0.06198 D43 0.07343 0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38611 0.00000 0.00000 0.00001 0.00001 -2.38609 D46 0.20133 -0.00000 0.00000 0.00001 0.00001 0.20134 D47 -2.89082 0.00000 0.00000 -0.00003 -0.00003 -2.89085 D48 0.26532 -0.00000 0.00000 -0.00003 -0.00003 0.26528 D49 -0.30398 0.00000 0.00000 -0.00002 -0.00002 -0.30400 D50 2.85216 -0.00000 0.00000 -0.00002 -0.00002 2.85213 D51 2.26905 0.00000 0.00000 -0.00004 -0.00004 2.26901 D52 -0.85800 0.00000 0.00000 -0.00004 -0.00004 -0.85804 D53 0.10421 0.00000 0.00000 0.00004 0.00004 0.10425 D54 3.08565 0.00000 0.00000 0.00003 0.00003 3.08568 D55 -2.44255 0.00000 0.00000 0.00002 0.00002 -2.44253 D56 0.53889 0.00000 0.00000 0.00002 0.00002 0.53890 D57 1.27786 -0.00000 0.00000 0.00004 0.00004 1.27790 D58 -2.02389 -0.00000 0.00000 0.00003 0.00003 -2.02385 D59 -0.19088 0.00000 0.00000 0.00002 0.00002 -0.19086 D60 -2.54820 0.00000 0.00000 0.00001 0.00001 -2.54819 D61 2.32854 0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 0.00000 -0.00001 -0.00001 -0.02879 D63 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00001 0.00001 -0.20459 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00001 0.00001 2.92235 D67 -2.82167 -0.00000 0.00000 0.00001 0.00001 -2.82166 D68 0.53948 0.00000 0.00000 0.00002 0.00002 0.53949 D69 0.51687 -0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40518 -0.00000 0.00000 0.00001 0.00001 -2.40517 D71 -0.28359 0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00001 -0.00001 2.62168 D73 2.71971 -0.00000 0.00000 -0.00001 -0.00001 2.71969 D74 -0.25449 0.00000 0.00000 -0.00001 -0.00001 -0.25449 D75 -0.14572 -0.00000 0.00000 -0.00005 -0.00005 -0.14577 D76 2.98317 -0.00000 0.00000 -0.00005 -0.00005 2.98312 D77 1.17053 -0.00000 0.00000 -0.00005 -0.00005 1.17047 D78 -1.98377 -0.00000 0.00000 -0.00005 -0.00005 -1.98382 D79 -2.75770 0.00000 0.00000 -0.00004 -0.00004 -2.75775 D80 0.37119 -0.00000 0.00000 -0.00004 -0.00004 0.37114 D81 0.01200 0.00000 0.00000 0.00001 0.00001 0.01201 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13795 D83 -3.12439 -0.00000 0.00000 0.00001 0.00001 -3.12437 D84 0.00884 0.00000 0.00000 0.00001 0.00001 0.00885 D85 -3.00630 0.00000 0.00000 0.00011 0.00011 -3.00619 D86 0.13597 0.00000 0.00000 0.00010 0.00010 0.13608 D87 0.14401 0.00000 0.00000 0.00011 0.00011 0.14412 D88 -2.99691 0.00000 0.00000 0.00011 0.00011 -2.99680 D89 -3.13339 -0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01859 -0.00000 0.00000 0.00001 0.00001 0.01860 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00001 0.00001 -3.12366 D93 3.13488 0.00000 0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 -0.00000 -0.00000 -0.00606 D96 3.13671 0.00000 0.00000 -0.00001 -0.00001 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 0.00000 -0.00001 -0.00001 3.12747 D100 -0.00910 -0.00000 0.00000 -0.00001 -0.00001 -0.00910 D101 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00001 -0.00001 3.13524 D104 -0.00340 0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14134 D111 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-3.095740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578230 5.333721 7.261259 2 9 0 -1.127535 7.968472 3.817363 3 9 0 3.875554 9.622283 3.827571 4 8 0 3.099136 5.642132 4.899187 5 1 0 3.278961 5.389129 3.971816 6 7 0 5.299289 7.394235 0.962030 7 7 0 4.424420 5.993400 2.492973 8 7 0 4.969148 7.070855 3.098508 9 7 0 2.035411 7.549782 8.474659 10 7 0 -0.329005 9.373802 15.482100 11 6 0 4.644430 6.235711 1.212913 12 6 0 5.481546 7.894404 2.169903 13 6 0 4.924518 7.192416 4.546649 14 6 0 3.516918 6.947953 5.055007 15 6 0 2.405345 8.022710 4.909203 16 6 0 1.045673 7.535080 4.562232 17 6 0 0.101526 8.395036 4.137178 18 6 0 0.338413 9.827067 4.264417 19 6 0 1.627505 10.192319 4.201363 20 6 0 2.655269 9.363448 4.345362 21 6 0 3.039996 7.600926 6.286232 22 6 0 2.257384 6.937861 7.349600 23 6 0 0.953100 5.546282 8.843903 24 6 0 1.296740 6.773835 9.340221 25 6 0 0.946961 7.315629 10.666763 26 6 0 0.339338 6.516322 11.643398 27 6 0 0.007485 7.041384 12.882043 28 6 0 0.286528 8.383994 13.162389 29 6 0 0.898655 9.190802 12.197738 30 6 0 1.225210 8.656079 10.960506 31 6 0 -0.054440 8.932835 14.447582 32 1 0 4.320455 5.552410 0.441594 33 1 0 5.958839 8.830783 2.419619 34 1 0 0.815519 6.482160 4.667084 35 1 0 -0.478157 10.461999 4.602260 36 1 0 3.661807 8.394667 6.688451 37 1 0 0.371117 4.766053 9.311803 38 1 0 0.130390 5.471071 11.442039 39 1 0 -0.461783 6.420040 13.636441 40 1 0 1.113075 10.229604 12.422695 41 1 0 1.699459 9.270421 10.204413 42 1 0 5.293317 8.179814 4.814277 43 1 0 5.569256 6.427075 4.988253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111115 0.000000 3 F 5.954802 5.269355 0.000000 4 O 2.826244 4.944386 4.194375 0.000000 5 H 3.703511 5.108236 4.277420 0.977939 0.000000 6 N 7.600807 7.055972 3.899043 4.838568 4.142582 7 N 5.592184 6.039795 3.905278 2.769410 1.965755 8 N 5.643089 6.204193 2.870063 2.963214 2.539212 9 N 2.567543 5.645347 5.410806 4.189826 5.146886 10 N 9.356390 11.776192 12.392261 11.733523 12.703610 11 C 6.840881 6.565151 4.347007 4.040901 3.192609 12 C 6.907596 6.811723 2.883164 4.265864 3.791395 13 C 4.692706 6.145036 2.742563 2.420678 2.508014 14 C 3.351388 4.913672 2.964331 1.379852 1.913077 15 C 3.667008 3.698148 2.426948 2.479637 2.928762 16 C 3.523399 2.337839 3.592265 2.813095 3.152979 17 C 4.616512 1.339712 3.980613 4.140629 4.377090 18 C 5.541513 2.408991 3.569893 5.053534 5.331767 19 C 5.742069 3.561348 2.349125 4.832893 5.084352 20 C 5.089318 4.066245 1.350629 3.788394 4.040265 21 C 2.868389 4.857851 3.290753 2.400888 3.210245 22 C 1.744224 4.999654 4.714794 2.896892 3.853780 23 C 1.714856 5.955011 7.093526 4.491708 5.401070 24 C 2.544651 6.148676 6.719616 4.924649 5.887817 25 C 3.990478 7.186376 7.789214 6.379450 7.346560 26 C 4.704949 8.093657 9.123540 7.339284 8.292474 27 C 6.080836 9.182384 10.178726 8.674226 9.634555 28 C 6.767274 9.460536 10.077366 9.149267 10.118820 29 C 6.301406 8.708055 8.894257 8.408569 9.369332 30 C 4.984688 7.552000 7.670504 7.023893 7.983273 31 C 8.201370 10.727678 11.344815 10.580436 11.550373 32 H 7.353601 6.849363 5.312875 4.622749 3.684269 33 H 7.406798 7.274199 2.636073 4.949106 4.629907 34 H 2.937752 2.589712 4.464186 2.444264 2.783282 35 H 6.131740 2.693591 4.501119 6.009685 6.344085 36 H 3.746838 5.600231 3.120475 3.330843 4.069391 37 H 2.446242 6.533782 8.120397 5.261253 6.112221 38 H 4.426514 8.121273 9.446636 7.186907 8.107062 39 H 6.781201 9.962688 11.192890 9.467043 10.414458 40 H 7.129268 9.175227 9.048552 9.032858 9.976905 41 H 4.916752 7.105024 6.747097 6.577917 7.510294 42 H 5.281082 6.501219 2.250413 3.355811 3.543345 43 H 4.721257 6.970932 3.798047 2.593368 2.712182 6 7 8 9 10 6 N 0.000000 7 N 2.252004 0.000000 8 N 2.185888 1.350670 0.000000 9 N 8.192477 6.626481 6.143223 0.000000 10 N 15.698051 14.238665 13.664822 7.617200 0.000000 11 C 1.354238 1.321240 2.087672 7.827306 15.433482 12 C 1.319978 2.199024 1.342793 7.193370 14.600196 13 C 3.609803 2.430087 1.453920 4.889163 12.326477 14 C 4.486477 2.880755 2.439665 3.775060 11.375418 15 C 4.934578 3.746055 3.279898 3.615660 11.004012 16 C 5.574454 4.251417 4.213271 4.035701 11.158591 17 C 6.172512 5.211399 5.150343 4.823703 11.395201 18 C 6.436980 5.876263 5.513597 5.078580 11.246658 19 C 5.639552 5.326561 4.703871 5.040878 11.478368 20 C 4.723936 4.233021 3.487788 4.552439 11.529654 21 C 5.787421 4.346214 3.763533 2.408531 9.952751 22 C 7.089606 5.401377 5.044119 1.299799 8.874727 23 C 9.188482 7.251502 7.173738 2.306892 7.769129 24 C 9.305878 7.568108 7.248019 1.377289 6.864806 25 C 10.636295 8.980637 8.574169 2.458631 5.389957 26 C 11.809465 10.034521 9.734362 3.739734 4.831926 27 C 13.046624 11.337564 10.969800 4.878112 3.509088 28 C 13.227099 11.690745 11.177342 5.072407 2.596086 29 C 12.199769 10.809110 10.191127 4.224509 3.511079 30 C 10.870137 9.435249 8.851046 2.838971 4.834824 31 C 14.590744 13.100120 12.550095 6.477355 1.157612 32 H 2.149719 2.100819 3.128205 8.587262 16.199918 33 H 2.150172 3.226541 2.130194 7.327876 14.507249 34 H 5.887570 4.241439 4.478796 4.138307 11.253271 35 H 7.486076 6.960800 6.590468 5.458435 10.935143 36 H 6.039379 4.893843 4.043428 2.559206 9.706367 37 H 10.045542 8.026960 8.065918 3.349601 7.732664 38 H 11.842578 9.939683 9.776880 4.093346 5.635996 39 H 13.956350 12.175134 11.872936 5.844338 3.485512 40 H 12.526394 11.292024 10.572959 4.859953 3.488832 41 H 10.094577 8.810822 8.125444 2.462825 5.655028 42 H 3.931536 3.305123 2.068511 4.940576 12.117696 43 H 4.149548 2.779414 2.084638 5.089554 12.393285 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540077 0.000000 14 C 4.066972 3.616540 1.516419 0.000000 15 C 4.676476 4.121073 2.677138 1.553047 0.000000 16 C 5.085012 5.052655 3.893983 2.587393 1.485557 17 C 5.818246 5.750254 4.987506 3.821173 2.458095 18 C 6.383674 5.879965 5.296546 4.360874 2.818450 19 C 5.804086 4.925533 4.470899 3.850260 2.411073 20 C 4.853013 3.857273 3.146965 2.660949 1.475790 21 C 5.493322 4.794941 2.597008 1.473004 1.573815 22 C 6.621928 6.175715 3.877491 2.617572 2.674758 23 C 8.504895 8.400165 6.078512 4.784723 4.870686 24 C 8.806233 8.377454 6.026136 4.829344 4.735252 25 C 10.208466 9.648527 7.300132 6.183176 5.981333 26 C 11.287497 10.866855 8.476133 7.327361 7.203262 27 C 12.582486 12.059972 9.678781 8.578306 8.383252 28 C 12.899473 12.168100 9.857068 8.844618 8.528482 29 C 11.976217 11.101397 8.873572 7.931222 7.533744 30 C 10.609657 9.796492 7.547499 6.560833 6.197753 31 C 14.300711 13.508031 11.218180 10.242794 9.892399 32 H 1.080182 3.133707 4.461613 4.886389 5.452482 33 H 3.149319 1.080264 2.877208 4.056266 4.413426 34 H 5.162614 5.477422 4.171671 2.768574 2.226985 35 H 7.455876 6.930149 6.315233 5.339862 3.789318 36 H 5.967257 4.896835 2.761732 2.186804 2.209700 37 H 9.274326 9.322543 7.023346 5.725125 5.841813 38 H 11.206973 10.976335 8.572811 7.378613 7.373210 39 H 13.433222 12.999170 10.594014 9.473635 9.324895 40 H 12.412931 11.386679 9.261949 8.416087 7.936808 41 H 9.936266 8.986153 6.835890 5.934087 5.485828 42 H 4.143720 2.666384 1.087470 2.175092 2.893799 43 H 3.891673 3.178654 1.093822 2.118457 3.544380 16 17 18 19 20 16 C 0.000000 17 C 1.345960 0.000000 18 C 2.417047 1.457058 0.000000 19 C 2.744025 2.358593 1.341321 0.000000 20 C 2.445559 2.739118 2.364173 1.328180 0.000000 21 C 2.637012 3.726077 4.042523 3.613464 2.649806 22 C 3.097472 4.134095 4.642017 4.571613 3.881653 23 C 4.721927 5.567211 6.298782 6.602550 6.140440 24 C 4.844760 5.579290 6.000367 6.180881 5.787945 25 C 6.109271 6.671983 6.904178 7.109140 6.860902 26 C 7.188859 7.741412 8.087670 8.399775 8.168904 27 C 8.398858 8.849513 9.062727 9.375877 9.234590 28 C 8.675232 9.027114 9.014381 9.239494 9.182060 29 C 7.814344 8.138875 7.978489 8.091741 8.048311 30 C 6.498214 6.920160 6.855307 6.943190 6.804819 31 C 10.044108 10.325599 10.229899 10.459457 10.468180 32 H 5.624486 6.287863 6.981642 6.551076 5.704057 33 H 5.514421 6.119478 5.998754 4.877381 3.860803 34 H 1.082869 2.109427 3.402671 3.826421 3.433657 35 H 3.300078 2.196514 1.088147 2.160384 3.330341 36 H 3.479059 4.380023 4.355761 3.681785 2.727951 37 H 5.539039 6.326052 7.147799 7.559065 7.142753 38 H 7.240830 7.868380 8.398585 8.772624 8.478704 39 H 9.265906 9.718741 10.004149 10.373809 10.232488 40 H 8.309746 8.546267 8.204855 8.237496 8.268730 41 H 5.939111 6.334905 6.119302 6.073852 5.937230 42 H 4.303683 5.240180 5.250416 4.226585 2.929193 43 H 4.676748 5.873097 6.280573 5.507600 4.186516 21 22 23 24 25 21 C 0.000000 22 C 1.477460 0.000000 23 C 3.888236 2.422930 0.000000 24 C 3.612460 2.216373 1.367957 0.000000 25 C 4.863254 3.586570 2.540363 1.474992 0.000000 26 C 6.096651 4.721578 3.025699 2.507501 1.400684 27 C 7.281067 5.973331 4.408638 3.778659 2.421837 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485288 5.516007 4.953151 3.763722 2.421258 30 C 5.124026 4.129927 3.771590 2.484610 1.400184 31 C 8.829335 7.726953 6.624583 5.707198 4.232346 32 H 6.324222 7.341409 9.051956 9.477357 10.910705 33 H 4.998289 6.448925 8.781617 8.594238 9.768828 34 H 2.970113 3.079372 4.282595 4.706895 6.058721 35 H 4.837241 5.239334 6.648633 6.261077 6.979169 36 H 1.085567 2.128804 4.482897 3.905448 4.935755 37 H 4.930872 3.482096 1.079996 2.211057 2.944122 38 H 6.291616 4.839797 2.726320 2.734082 2.161073 39 H 8.226939 6.869234 5.072847 4.655651 3.406704 40 H 6.948321 6.154779 5.896342 4.634406 3.406192 41 H 4.465019 3.728548 4.034507 2.672442 2.145047 42 H 2.753038 4.145745 6.481578 6.199481 7.340927 43 H 3.075684 4.099434 6.078711 6.108540 7.375677 26 27 28 29 30 26 C 0.000000 27 C 1.385661 0.000000 28 C 2.407970 1.399664 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722639 2.456081 1.438474 2.456977 3.724755 32 H 11.927231 13.250793 13.642180 12.773157 11.395649 33 H 11.045978 12.168931 12.156556 11.015748 9.766500 34 H 6.992631 8.273525 8.721641 8.003400 6.670902 35 H 8.112601 8.971693 8.841870 7.823225 6.825694 36 H 6.254477 7.317515 7.300993 6.214587 4.925017 37 H 2.915611 4.249232 5.284285 5.308985 4.310453 38 H 1.084783 2.134151 3.386606 3.872688 3.402173 39 H 2.150183 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150942 41 H 3.392000 3.873123 3.395843 2.149645 1.083515 42 H 8.599187 9.712100 9.736560 8.651627 7.385963 43 H 8.464690 9.675877 9.927399 9.023823 7.714078 31 32 33 34 35 31 C 0.000000 32 H 15.057712 0.000000 33 H 13.447745 4.164687 0.000000 34 H 10.120316 5.568103 6.084477 0.000000 35 H 9.972374 8.027571 6.989973 4.185322 0.000000 36 H 8.619991 6.894597 4.867184 3.980573 5.075959 37 H 6.627172 9.741470 9.759450 4.971512 7.439413 38 H 4.588166 11.771705 11.254446 6.884165 8.488950 39 H 2.671707 14.061528 13.147364 9.060063 9.897178 40 H 2.672989 13.255573 11.202664 8.618665 7.984061 41 H 4.603761 10.770601 8.884741 6.262408 6.127478 42 H 11.043827 5.193272 2.569254 4.791071 6.209931 43 H 11.286439 4.795482 3.539416 4.764892 7.280166 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604159 2.256747 0.000000 39 H 8.317315 4.704455 2.463049 0.000000 40 H 6.537934 6.330762 4.956914 4.297224 0.000000 41 H 4.120648 4.780227 4.292872 4.957263 2.486897 42 H 2.494096 7.490631 8.827249 10.679352 8.919871 43 H 3.224973 6.962236 8.493913 10.543465 9.465078 41 42 43 41 H 0.000000 42 H 6.569536 0.000000 43 H 7.090012 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253035 0.0636594 0.0617089 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4328600656 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000136 0.000082 -0.000055 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2839 1356. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3276 1792. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001835 0.000000038 0.000000301 2 9 -0.000000328 -0.000002558 0.000000550 3 9 -0.000001291 0.000001302 -0.000000580 4 8 0.000001012 0.000001036 0.000000914 5 1 0.000001698 0.000000635 -0.000001218 6 7 -0.000000714 0.000001747 0.000000540 7 7 0.000000751 0.000001262 0.000000151 8 7 0.000000134 0.000002036 -0.000000196 9 7 0.000000107 0.000000185 0.000000111 10 7 -0.000000634 -0.000001456 0.000000222 11 6 0.000000494 0.000002539 -0.000001227 12 6 -0.000000862 0.000003022 -0.000001284 13 6 0.000000152 0.000002294 -0.000000427 14 6 0.000000464 -0.000000256 0.000000320 15 6 -0.000001564 0.000001427 0.000000078 16 6 0.000000887 -0.000001523 0.000000273 17 6 -0.000001478 -0.000001278 -0.000000168 18 6 -0.000002439 -0.000001932 0.000000251 19 6 -0.000002556 -0.000000540 0.000000120 20 6 -0.000002245 -0.000000327 0.000000113 21 6 0.000000388 0.000000870 -0.000000645 22 6 0.000000444 -0.000000253 -0.000000248 23 6 0.000001712 -0.000001425 0.000000848 24 6 0.000000835 -0.000000541 -0.000000037 25 6 0.000000654 -0.000001203 -0.000000068 26 6 0.000001140 -0.000001280 0.000001096 27 6 0.000001299 -0.000002118 -0.000000354 28 6 -0.000000137 -0.000000383 0.000000785 29 6 -0.000000596 -0.000001169 -0.000000395 30 6 -0.000000143 0.000000345 0.000000566 31 6 0.000000434 -0.000002105 -0.000000484 32 1 0.000000853 0.000001469 0.000000117 33 1 -0.000001468 0.000002625 -0.000000623 34 1 0.000000459 -0.000001112 0.000000392 35 1 -0.000002599 -0.000002300 0.000000002 36 1 -0.000000666 0.000001082 -0.000000202 37 1 0.000002718 -0.000001325 0.000000261 38 1 0.000002188 -0.000001327 0.000000343 39 1 0.000001774 -0.000001830 0.000000330 40 1 -0.000001464 -0.000000576 -0.000000049 41 1 -0.000001087 -0.000000295 0.000000187 42 1 -0.000000623 0.000002374 -0.000000490 43 1 0.000000462 0.000002821 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003022 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001204 RMS 0.000000212 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 78 79 108 DE= 8.37D-11 DEPred=-3.10D-11 R=-2.70D+00 Trust test=-2.70D+00 RLast= 2.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00111 0.00220 0.00320 0.00828 0.01021 Eigenvalues --- 0.01224 0.01636 0.01670 0.01691 0.01815 Eigenvalues --- 0.01895 0.01913 0.02001 0.02076 0.02095 Eigenvalues --- 0.02138 0.02150 0.02163 0.02185 0.02197 Eigenvalues --- 0.02208 0.02241 0.02285 0.02362 0.02463 Eigenvalues --- 0.02530 0.02544 0.02628 0.02664 0.03227 Eigenvalues --- 0.03400 0.03779 0.04640 0.05138 0.05809 Eigenvalues --- 0.05920 0.06091 0.06382 0.07123 0.07523 Eigenvalues --- 0.08264 0.08981 0.09225 0.10227 0.12297 Eigenvalues --- 0.13003 0.14570 0.15480 0.15810 0.15866 Eigenvalues --- 0.16004 0.16013 0.16023 0.16035 0.16161 Eigenvalues --- 0.16196 0.17205 0.18372 0.20488 0.21427 Eigenvalues --- 0.21976 0.22409 0.22639 0.22982 0.23647 Eigenvalues --- 0.23890 0.24263 0.24490 0.24700 0.25007 Eigenvalues --- 0.25211 0.25619 0.25919 0.26895 0.27850 Eigenvalues --- 0.28880 0.29786 0.30228 0.31394 0.32293 Eigenvalues --- 0.33278 0.33475 0.34332 0.34624 0.34913 Eigenvalues --- 0.35122 0.35175 0.35284 0.35391 0.35424 Eigenvalues --- 0.35446 0.35538 0.35673 0.35917 0.35928 Eigenvalues --- 0.36095 0.36878 0.37724 0.40627 0.41700 Eigenvalues --- 0.42506 0.42770 0.45759 0.46116 0.46307 Eigenvalues --- 0.46680 0.47880 0.48370 0.48880 0.49991 Eigenvalues --- 0.51019 0.51699 0.52539 0.52585 0.53883 Eigenvalues --- 0.54963 0.56550 0.56976 0.59538 0.62460 Eigenvalues --- 0.64487 0.67354 1.29766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.50854997D-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= 1.11476151D-03 Quartic linear search produced a step of -0.85276. Iteration 1 RMS(Cart)= 0.00004966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29611 -0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 -0.00000 -0.00000 2.06702 R21 2.93483 0.00000 0.00001 0.00000 0.00001 2.93485 R22 2.78357 0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80730 -0.00000 -0.00000 -0.00000 -0.00001 2.80729 R24 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 -0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 -0.00000 -0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 -0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27738 A8 1.95016 0.00000 0.00000 -0.00000 0.00000 1.95016 A9 2.00083 -0.00000 -0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 -0.00000 -0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 -0.00000 -0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 -0.00000 0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90236 0.00000 0.00000 -0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87444 -0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 -0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 -0.00000 -0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 -0.00000 -0.00000 -0.00000 -0.00000 2.01263 A23 1.99969 0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11922 0.00000 -0.00000 0.00000 -0.00000 2.11921 A25 2.10515 0.00000 0.00000 0.00000 0.00000 2.10516 A26 2.03740 -0.00000 -0.00001 -0.00000 -0.00001 2.03739 A27 2.14523 -0.00000 -0.00000 -0.00000 -0.00000 2.14523 A28 1.94333 0.00000 0.00000 0.00000 0.00000 1.94333 A29 2.07770 -0.00000 -0.00000 0.00000 0.00000 2.07770 A30 2.10537 0.00000 0.00001 0.00000 0.00001 2.10538 A31 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A32 2.08413 0.00000 0.00000 0.00000 0.00000 2.08413 A33 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A34 2.11237 0.00000 -0.00000 -0.00000 -0.00000 2.11237 A35 2.07479 -0.00000 -0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00399 -0.00000 0.00000 0.00000 0.00000 2.00400 A38 2.06984 0.00000 -0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 0.00000 -0.00000 -0.00000 -0.00000 2.18573 A40 2.17566 0.00000 -0.00000 -0.00000 -0.00001 2.17565 A41 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 A42 2.13883 0.00000 -0.00000 -0.00000 -0.00000 2.13883 A43 2.06841 -0.00000 0.00000 0.00000 0.00001 2.06842 A44 2.18236 -0.00000 0.00000 -0.00000 0.00000 2.18236 A45 2.03573 0.00000 -0.00000 -0.00000 -0.00000 2.03573 A46 2.13697 -0.00000 -0.00001 0.00000 -0.00001 2.13696 A47 1.93822 0.00000 -0.00000 -0.00000 -0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A49 1.99360 -0.00000 -0.00000 -0.00000 -0.00000 1.99360 A50 2.19265 0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93318 -0.00000 -0.00000 -0.00000 -0.00000 1.93317 A53 2.10219 0.00000 -0.00000 0.00000 -0.00000 2.10219 A54 2.24781 0.00000 0.00000 -0.00000 0.00000 2.24781 A55 1.99575 0.00000 -0.00000 0.00000 0.00000 1.99575 A56 2.07767 -0.00000 -0.00000 0.00000 -0.00000 2.07767 A57 2.20974 -0.00000 0.00000 -0.00000 0.00000 2.20974 A58 2.11805 -0.00000 0.00000 -0.00000 0.00000 2.11805 A59 2.08656 0.00000 -0.00000 0.00000 -0.00000 2.08656 A60 2.07858 0.00000 -0.00000 0.00000 -0.00000 2.07858 A61 2.10707 -0.00000 0.00000 -0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 -0.00000 0.00000 2.09901 A63 2.07706 0.00000 -0.00000 0.00000 -0.00000 2.07706 A64 2.08838 -0.00000 0.00000 -0.00000 0.00000 2.08838 A65 2.10424 -0.00000 -0.00000 0.00000 -0.00000 2.10424 A66 2.09055 0.00000 -0.00000 0.00000 -0.00000 2.09055 A67 2.09722 0.00000 -0.00000 0.00000 -0.00000 2.09722 A68 2.09173 -0.00000 0.00000 -0.00000 0.00000 2.09173 A69 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 0.00000 -0.00000 0.00000 -0.00000 2.08990 A72 2.10356 -0.00000 -0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A74 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A75 2.10248 -0.00000 -0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 -0.00000 -0.00001 -0.00000 -0.00001 3.14172 D1 0.01121 -0.00000 -0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 -0.00000 -0.00000 -0.00001 3.14075 D3 -0.01257 0.00000 0.00001 0.00000 0.00001 -0.01257 D4 3.12431 0.00000 0.00001 -0.00000 0.00001 3.12432 D5 -0.87221 0.00000 -0.00001 0.00001 0.00000 -0.87221 D6 1.68099 -0.00000 -0.00001 0.00001 -0.00000 1.68098 D7 2.90137 -0.00000 -0.00001 0.00001 -0.00001 2.90136 D8 -0.00776 -0.00000 -0.00000 -0.00000 -0.00000 -0.00777 D9 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D10 0.00721 0.00000 0.00000 0.00000 0.00000 0.00722 D11 -3.12390 -0.00000 -0.00000 -0.00000 -0.00000 -3.12391 D12 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D13 3.13387 -0.00000 -0.00001 -0.00000 -0.00001 3.13386 D14 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D15 -3.13665 -0.00000 -0.00000 -0.00000 -0.00000 -3.13665 D16 -0.00471 0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D17 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D18 -3.13770 0.00000 0.00001 0.00000 0.00001 -3.13769 D19 -0.00605 0.00000 0.00001 0.00000 0.00001 -0.00604 D20 -0.86291 0.00000 0.00001 -0.00001 0.00000 -0.86290 D21 -3.01220 0.00000 0.00001 -0.00001 0.00000 -3.01220 D22 1.19221 -0.00000 0.00001 -0.00001 -0.00000 1.19221 D23 2.26931 0.00000 0.00000 -0.00001 -0.00001 2.26931 D24 0.12002 -0.00000 0.00000 -0.00001 -0.00001 0.12001 D25 -1.95876 -0.00000 0.00000 -0.00001 -0.00001 -1.95877 D26 -0.00649 0.00000 -0.00000 0.00000 -0.00000 -0.00649 D27 -3.13676 0.00000 -0.00000 0.00000 0.00000 -3.13676 D28 -0.00363 0.00000 0.00001 -0.00000 0.00000 -0.00363 D29 -3.13754 0.00000 0.00000 -0.00000 0.00000 -3.13754 D30 1.18934 -0.00000 0.00000 -0.00000 0.00000 1.18934 D31 -1.32372 0.00000 0.00001 -0.00000 0.00001 -1.32372 D32 -2.62644 0.00000 0.00001 -0.00000 0.00001 -2.62643 D33 -2.98733 -0.00000 0.00000 -0.00000 0.00000 -2.98732 D34 0.78279 0.00000 0.00001 0.00000 0.00001 0.78280 D35 -0.51993 0.00000 0.00001 0.00000 0.00001 -0.51991 D36 -0.88287 -0.00000 0.00000 -0.00000 0.00000 -0.88287 D37 2.88725 -0.00000 0.00001 -0.00000 0.00001 2.88726 D38 1.58453 0.00000 0.00001 -0.00000 0.00001 1.58455 D39 -0.04596 0.00000 0.00000 -0.00000 -0.00000 -0.04596 D40 -2.56343 0.00000 0.00001 0.00000 0.00001 -2.56341 D41 2.45549 0.00000 -0.00001 -0.00000 -0.00001 2.45548 D42 -0.06198 0.00000 0.00001 0.00000 0.00001 -0.06197 D43 0.07343 0.00000 -0.00000 0.00000 -0.00000 0.07343 D44 2.66087 0.00000 0.00000 0.00000 0.00000 2.66087 D45 -2.38609 -0.00000 -0.00001 0.00000 -0.00001 -2.38610 D46 0.20134 -0.00000 -0.00001 -0.00000 -0.00001 0.20133 D47 -2.89085 0.00000 0.00003 0.00001 0.00004 -2.89082 D48 0.26528 0.00000 0.00003 0.00001 0.00004 0.26532 D49 -0.30400 -0.00000 0.00002 0.00001 0.00002 -0.30398 D50 2.85213 0.00000 0.00002 0.00000 0.00002 2.85216 D51 2.26901 0.00000 0.00003 0.00001 0.00004 2.26905 D52 -0.85804 0.00000 0.00004 0.00001 0.00005 -0.85799 D53 0.10425 -0.00000 -0.00003 -0.00001 -0.00004 0.10420 D54 3.08568 -0.00000 -0.00003 -0.00001 -0.00004 3.08564 D55 -2.44253 0.00000 -0.00002 -0.00001 -0.00003 -2.44256 D56 0.53890 0.00000 -0.00001 -0.00000 -0.00002 0.53888 D57 1.27790 -0.00000 -0.00003 -0.00001 -0.00005 1.27785 D58 -2.02385 -0.00000 -0.00003 -0.00001 -0.00004 -2.02389 D59 -0.19086 -0.00000 -0.00002 -0.00000 -0.00002 -0.19088 D60 -2.54819 -0.00000 -0.00001 -0.00000 -0.00001 -2.54821 D61 2.32854 -0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02879 0.00000 0.00001 0.00000 0.00001 -0.02878 D63 3.13831 0.00000 -0.00000 -0.00000 -0.00000 3.13831 D64 -0.20459 -0.00000 -0.00001 -0.00000 -0.00001 -0.20460 D65 -0.01794 -0.00000 -0.00000 -0.00000 -0.00000 -0.01794 D66 2.92235 -0.00000 -0.00001 -0.00000 -0.00001 2.92234 D67 -2.82166 -0.00000 -0.00001 -0.00000 -0.00001 -2.82167 D68 0.53949 -0.00000 -0.00001 -0.00000 -0.00002 0.53948 D69 0.51687 -0.00000 -0.00000 -0.00000 -0.00000 0.51686 D70 -2.40517 -0.00000 -0.00001 -0.00000 -0.00001 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00001 -0.28359 D72 2.62168 0.00000 0.00001 0.00000 0.00001 2.62169 D73 2.71969 -0.00000 0.00001 0.00000 0.00001 2.71971 D74 -0.25449 -0.00000 0.00001 0.00000 0.00001 -0.25449 D75 -0.14577 0.00000 0.00004 -0.00000 0.00004 -0.14573 D76 2.98312 0.00000 0.00004 -0.00000 0.00004 2.98316 D77 1.17047 0.00000 0.00004 -0.00000 0.00004 1.17052 D78 -1.98382 0.00000 0.00004 -0.00000 0.00004 -1.98378 D79 -2.75775 0.00000 0.00004 -0.00000 0.00004 -2.75771 D80 0.37114 0.00000 0.00004 -0.00000 0.00003 0.37118 D81 0.01201 -0.00000 -0.00001 0.00000 -0.00001 0.01200 D82 -3.13795 -0.00000 -0.00000 0.00000 -0.00000 -3.13795 D83 -3.12437 -0.00000 -0.00001 0.00000 -0.00001 -3.12438 D84 0.00885 -0.00000 -0.00001 0.00000 -0.00001 0.00885 D85 -3.00619 -0.00000 -0.00009 0.00002 -0.00007 -3.00627 D86 0.13608 -0.00000 -0.00009 0.00002 -0.00007 0.13600 D87 0.14412 -0.00000 -0.00009 0.00002 -0.00008 0.14404 D88 -2.99680 -0.00000 -0.00009 0.00001 -0.00008 -2.99688 D89 -3.13339 0.00000 -0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 -0.00001 0.00000 -0.00001 0.01859 D91 0.00753 -0.00000 -0.00000 0.00000 -0.00000 0.00753 D92 -3.12366 -0.00000 -0.00001 0.00000 -0.00001 -3.12367 D93 3.13488 -0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00606 -0.00000 0.00000 -0.00000 0.00000 -0.00605 D96 3.13671 0.00000 0.00000 -0.00000 0.00000 3.13671 D97 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D99 3.12747 0.00000 0.00001 -0.00000 0.00001 3.12748 D100 -0.00910 0.00000 0.00001 -0.00000 0.00001 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 -0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 -0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 0.00000 -0.00136 D109 0.00093 0.00000 -0.00000 0.00000 0.00000 0.00093 D110 3.14134 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-6.939295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578306 5.333686 7.261293 2 9 0 -1.127517 7.968438 3.817378 3 9 0 3.875571 9.622286 3.827618 4 8 0 3.099151 5.642126 4.899183 5 1 0 3.278963 5.389136 3.971804 6 7 0 5.299222 7.394280 0.962011 7 7 0 4.424387 5.993424 2.492953 8 7 0 4.969133 7.070868 3.098491 9 7 0 2.035427 7.549772 8.474667 10 7 0 -0.329074 9.373842 15.482064 11 6 0 4.644365 6.235755 1.212890 12 6 0 5.481510 7.894431 2.169885 13 6 0 4.924528 7.192410 4.546635 14 6 0 3.516936 6.947944 5.055013 15 6 0 2.405357 8.022708 4.909230 16 6 0 1.045689 7.535069 4.562267 17 6 0 0.101541 8.395013 4.137188 18 6 0 0.338420 9.827046 4.264403 19 6 0 1.627511 10.192308 4.201360 20 6 0 2.655276 9.363442 4.345385 21 6 0 3.040027 7.600910 6.286245 22 6 0 2.257422 6.937842 7.349617 23 6 0 0.953166 5.546249 8.843933 24 6 0 1.296769 6.773820 9.340234 25 6 0 0.946968 7.315625 10.666766 26 6 0 0.339278 6.516341 11.643380 27 6 0 0.007410 7.041413 12.882016 28 6 0 0.286500 8.384011 13.162375 29 6 0 0.898691 9.190796 12.197745 30 6 0 1.225263 8.656063 10.960523 31 6 0 -0.054488 8.932863 14.447557 32 1 0 4.320369 5.552465 0.441571 33 1 0 5.958814 8.830803 2.419602 34 1 0 0.815534 6.482152 4.667144 35 1 0 -0.478161 10.461980 4.602218 36 1 0 3.661845 8.394648 6.688461 37 1 0 0.371206 4.766008 9.311841 38 1 0 0.130285 5.471102 11.442010 39 1 0 -0.461911 6.420087 13.636396 40 1 0 1.113146 10.229589 12.422711 41 1 0 1.699560 9.270388 10.204446 42 1 0 5.293338 8.179801 4.814270 43 1 0 5.569268 6.427060 4.988219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111160 0.000000 3 F 5.954800 5.269365 0.000000 4 O 2.826247 4.944365 4.194371 0.000000 5 H 3.703519 5.108200 4.277416 0.977941 0.000000 6 N 7.600804 7.055901 3.899038 4.838562 4.142572 7 N 5.592182 6.039736 3.905274 2.769405 1.965746 8 N 5.643087 6.204157 2.870058 2.963213 2.539207 9 N 2.567542 5.645338 5.410777 4.189834 5.146893 10 N 9.356389 11.776144 12.392210 11.733533 12.703618 11 C 6.840879 6.565071 4.347003 4.040895 3.192599 12 C 6.907594 6.811677 2.883158 4.265862 3.791389 13 C 4.692700 6.145021 2.742552 2.420677 2.508010 14 C 3.351386 4.913663 2.964324 1.379851 1.913076 15 C 3.667022 3.698146 2.426946 2.479641 2.928764 16 C 3.523423 2.337839 3.592272 2.813085 3.152965 17 C 4.616556 1.339712 3.980620 4.140614 4.377061 18 C 5.541566 2.408988 3.569895 5.053527 5.331740 19 C 5.742110 3.561351 2.349124 4.832891 5.084335 20 C 5.089334 4.066245 1.350631 3.788391 4.040255 21 C 2.868389 4.857860 3.290735 2.400889 3.210245 22 C 1.744223 4.999666 4.714777 2.896898 3.853785 23 C 1.714856 5.955040 7.093515 4.491715 5.401080 24 C 2.544650 6.148676 6.719592 4.924657 5.887826 25 C 3.990478 7.186361 7.789182 6.379460 7.346570 26 C 4.704949 8.093602 9.123508 7.339302 8.292492 27 C 6.080836 9.182325 10.178688 8.674242 9.634571 28 C 6.767275 9.460503 10.077323 9.149277 10.118829 29 C 6.301407 8.708056 8.894213 8.408572 9.369334 30 C 4.984689 7.552015 7.670466 7.023896 7.983276 31 C 8.201370 10.727638 11.344768 10.580445 11.550381 32 H 7.353597 6.849267 5.312871 4.622740 3.684257 33 H 7.406798 7.274169 2.636068 4.949107 4.629904 34 H 2.937755 2.589709 4.464199 2.444257 2.783283 35 H 6.131813 2.693583 4.501120 6.009687 6.344064 36 H 3.746833 5.600247 3.120449 3.330843 4.069389 37 H 2.446241 6.533824 8.120389 5.261256 6.112229 38 H 4.426515 8.121193 9.446611 7.186932 8.107088 39 H 6.781201 9.962607 11.192853 9.467063 10.414478 40 H 7.129268 9.175246 9.048505 9.032857 9.976902 41 H 4.916754 7.105074 6.747058 6.577914 7.510291 42 H 5.281076 6.501219 2.250401 3.355811 3.543342 43 H 4.721241 6.970914 3.798035 2.593362 2.712173 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626481 6.143228 0.000000 10 N 15.698036 14.238666 13.664829 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433470 12 C 1.319978 2.199025 1.342794 7.193369 14.600193 13 C 3.609803 2.430086 1.453920 4.889177 12.326500 14 C 4.486472 2.880751 2.439665 3.775063 11.375419 15 C 4.934563 3.746047 3.279897 3.615641 11.003976 16 C 5.574424 4.251391 4.213257 4.035675 11.158541 17 C 6.172447 5.211347 5.150311 4.823699 11.395163 18 C 6.436902 5.876208 5.513562 5.078596 11.246638 19 C 5.639487 5.326519 4.703844 5.040888 11.478344 20 C 4.723905 4.232999 3.487775 4.552426 11.529617 21 C 5.787411 4.346208 3.763531 2.408533 9.952749 22 C 7.089598 5.401375 5.044120 1.299799 8.874725 23 C 9.188478 7.251503 7.173741 2.306892 7.769130 24 C 9.305871 7.568109 7.248024 1.377289 6.864805 25 C 10.636286 8.980639 8.574177 2.458631 5.389956 26 C 11.809466 10.034534 9.734382 3.739738 4.831925 27 C 13.046620 11.337574 10.969818 4.878115 3.509088 28 C 13.227087 11.690747 11.177350 5.072406 2.596084 29 C 12.199749 10.809103 10.191124 4.224504 3.511077 30 C 10.870118 9.435241 8.851042 2.838965 4.834822 31 C 14.590730 13.100121 12.550103 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587248 16.199898 33 H 2.150171 3.226541 2.130195 7.327880 14.507251 34 H 5.887567 4.241436 4.478799 4.138259 11.253199 35 H 7.485990 6.960745 6.590436 5.458474 10.935141 36 H 6.039369 4.893836 4.043424 2.559215 9.706374 37 H 10.045538 8.026958 8.065918 3.349602 7.732669 38 H 11.842589 9.939705 9.776912 4.093355 5.635994 39 H 13.956352 12.175150 11.872961 5.844342 3.485513 40 H 12.526367 11.292010 10.572948 4.859946 3.488831 41 H 10.094551 8.810806 8.125429 2.462816 5.655025 42 H 3.931537 3.305123 2.068512 4.940590 12.117717 43 H 4.149553 2.779414 2.084639 5.089581 12.393335 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066967 3.616539 1.516420 0.000000 15 C 4.676460 4.121066 2.677143 1.553054 0.000000 16 C 5.084979 5.052637 3.893977 2.587388 1.485554 17 C 5.818175 5.750211 4.987495 3.821169 2.458094 18 C 6.383593 5.879913 5.296542 4.360878 2.818451 19 C 5.804022 4.925489 4.470898 3.850266 2.411077 20 C 4.852981 3.857252 3.146965 2.660951 1.475788 21 C 5.493311 4.794936 2.597010 1.473003 1.573814 22 C 6.621921 6.175713 3.877496 2.617572 2.674754 23 C 8.504892 8.400166 6.078515 4.784724 4.870687 24 C 8.806227 8.377454 6.026148 4.829346 4.735239 25 C 10.208459 9.648527 7.300149 6.183178 5.981312 26 C 11.287498 10.866867 8.476166 7.327371 7.203236 27 C 12.582485 12.059981 9.678813 8.578314 8.383221 28 C 12.899464 12.168100 9.857089 8.844621 8.528452 29 C 11.976200 11.101386 8.873579 7.931217 7.533719 30 C 10.609641 9.796480 7.547503 6.560829 6.197734 31 C 14.300699 13.508029 11.218201 10.242795 9.892366 32 H 1.080182 3.133708 4.461612 4.886381 5.452463 33 H 3.149318 1.080264 2.877212 4.056269 4.413426 34 H 5.162608 5.477423 4.171669 2.768569 2.226983 35 H 7.455789 6.930096 6.315238 5.339875 3.789325 36 H 5.967247 4.896829 2.761732 2.186802 2.209698 37 H 9.274322 9.322541 7.023344 5.725124 5.841819 38 H 11.206984 10.976358 8.572857 7.378631 7.373185 39 H 13.433225 12.999185 10.594054 9.473647 9.324862 40 H 12.412908 11.386659 9.261947 8.416078 7.936783 41 H 9.936244 8.986132 6.835879 5.934076 5.485815 42 H 4.143721 2.666387 1.087470 2.175094 2.893810 43 H 3.891676 3.178661 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637010 3.726090 4.042550 3.613487 2.649809 22 C 3.097467 4.134111 4.642049 4.571637 3.881654 23 C 4.721931 5.567241 6.298828 6.602582 6.140446 24 C 4.844741 5.579295 6.000391 6.180897 5.787936 25 C 6.109240 6.671973 6.904189 7.109144 6.860884 26 C 7.188810 7.741373 8.087650 8.399758 8.168878 27 C 8.398806 8.849469 9.062702 9.375854 9.234559 28 C 8.675190 9.027088 9.014375 9.239482 9.182031 29 C 7.814318 8.138876 7.978511 8.091747 8.048289 30 C 6.498196 6.920173 6.855342 6.943207 6.804804 31 C 10.044062 10.325567 10.229886 10.459439 10.468146 32 H 5.624445 6.287780 6.981548 6.551004 5.704021 33 H 5.514412 6.119450 5.998719 4.877351 3.860791 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479059 4.380041 4.355798 3.681816 2.727957 37 H 5.539051 6.326092 7.147854 7.559104 7.142763 38 H 7.240773 7.868323 8.398548 8.772598 8.478678 39 H 9.265844 9.718681 10.004107 10.373776 10.232452 40 H 8.309727 8.546280 8.204891 8.237510 8.268710 41 H 5.939113 6.334948 6.119370 6.073892 5.937226 42 H 4.303686 5.240183 5.250427 4.226599 2.929203 43 H 4.676739 5.873085 6.280572 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863256 3.586570 2.540364 1.474992 0.000000 26 C 6.096658 4.721582 3.025697 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210208 4.268737 2.793873 29 C 6.485283 5.516003 4.953155 3.763722 2.421258 30 C 5.124021 4.129924 3.771596 2.484610 1.400184 31 C 8.829334 7.726951 6.624584 5.707197 4.232345 32 H 6.324209 7.341398 9.051950 9.477346 10.910692 33 H 4.998288 6.448927 8.781620 8.594242 9.768832 34 H 2.970097 3.079344 4.282572 4.706850 6.058665 35 H 4.837284 5.239386 6.648703 6.261126 6.979204 36 H 1.085567 2.128806 4.482898 3.905454 4.935763 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291629 4.839805 2.726313 2.734084 2.161074 39 H 8.226946 6.869238 5.072843 4.655651 3.406704 40 H 6.948312 6.154774 5.896347 4.634406 3.406192 41 H 4.465010 3.728542 4.034515 2.672443 2.145048 42 H 2.753041 4.145749 6.481580 6.199492 7.340943 43 H 3.075688 4.099442 6.078714 6.108562 7.375711 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250783 13.642163 12.773135 11.395629 33 H 11.045995 12.168945 12.156560 11.015740 9.766492 34 H 6.992558 8.273449 8.721576 8.003351 6.670861 35 H 8.112597 8.971683 8.841886 7.823277 6.825762 36 H 6.254495 7.317531 7.301001 6.214586 4.925015 37 H 2.915606 4.249230 5.284291 5.308995 4.310463 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599218 9.712131 9.736579 8.651632 7.385965 43 H 8.464747 9.675935 9.927443 9.023846 7.714094 31 32 33 34 35 31 C 0.000000 32 H 15.057693 0.000000 33 H 13.447748 4.164686 0.000000 34 H 10.120247 5.568093 6.084484 0.000000 35 H 9.972381 8.027466 6.989936 4.185319 0.000000 36 H 8.619998 6.894585 4.867182 3.980559 5.076014 37 H 6.627176 9.741463 9.759451 4.971498 7.439494 38 H 4.588163 11.771707 11.254474 6.884083 8.488923 39 H 2.671707 14.061522 13.147385 9.059978 9.897148 40 H 2.672988 13.255546 11.202647 8.618624 7.984132 41 H 4.603759 10.770577 8.884722 6.262386 6.127587 42 H 11.043847 5.193272 2.569260 4.791074 6.209952 43 H 11.286486 4.795485 3.539424 4.764883 7.280177 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604185 2.256727 0.000000 39 H 8.317334 4.704449 2.463047 0.000000 40 H 6.537927 6.330774 4.956913 4.297225 0.000000 41 H 4.120635 4.780241 4.292873 4.957262 2.486895 42 H 2.494097 7.490629 8.827293 10.679391 8.919866 43 H 3.224979 6.962231 8.493987 10.543536 9.465090 41 42 43 41 H 0.000000 42 H 6.569522 0.000000 43 H 7.090006 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253054 0.0636595 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4340142797 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000009 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000095 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3270. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2463 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3270. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3294 2691. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001853 -0.000000525 0.000000187 2 9 -0.000000659 -0.000002780 0.000000409 3 9 -0.000002031 0.000001255 -0.000000330 4 8 0.000001362 0.000000648 -0.000000091 5 1 0.000001393 0.000000795 0.000000059 6 7 -0.000000533 0.000002300 -0.000000466 7 7 0.000000708 0.000001713 -0.000000180 8 7 -0.000000083 0.000002038 -0.000000400 9 7 0.000000223 -0.000000030 0.000000039 10 7 -0.000000411 -0.000001640 0.000000226 11 6 0.000000384 0.000001785 -0.000000207 12 6 -0.000000764 0.000002376 -0.000000352 13 6 0.000000057 0.000002099 -0.000000292 14 6 0.000000278 0.000000985 -0.000000195 15 6 -0.000000548 0.000000026 -0.000000005 16 6 -0.000000342 -0.000000949 0.000000072 17 6 -0.000000935 -0.000001761 0.000000208 18 6 -0.000002215 -0.000001552 0.000000172 19 6 -0.000002525 -0.000000542 -0.000000011 20 6 -0.000001637 0.000000326 -0.000000167 21 6 -0.000000114 0.000000700 -0.000000086 22 6 0.000000533 0.000000080 0.000000067 23 6 0.000001859 -0.000000853 0.000000181 24 6 0.000001030 -0.000000592 0.000000121 25 6 0.000000694 -0.000000786 0.000000162 26 6 0.000001504 -0.000001300 0.000000259 27 6 0.000001185 -0.000001498 0.000000331 28 6 0.000000124 -0.000001292 0.000000157 29 6 -0.000000691 -0.000000732 0.000000091 30 6 -0.000000406 -0.000000615 0.000000014 31 6 -0.000000181 -0.000001412 0.000000272 32 1 0.000000827 0.000001470 -0.000000182 33 1 -0.000001530 0.000002855 -0.000000511 34 1 0.000000631 -0.000001211 0.000000185 35 1 -0.000002534 -0.000002275 0.000000216 36 1 -0.000000664 0.000001206 -0.000000212 37 1 0.000002570 -0.000001340 0.000000315 38 1 0.000002301 -0.000001443 0.000000366 39 1 0.000001808 -0.000001832 0.000000386 40 1 -0.000001504 -0.000000594 -0.000000002 41 1 -0.000000989 -0.000000222 -0.000000037 42 1 -0.000000738 0.000002449 -0.000000407 43 1 0.000000708 0.000002668 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002855 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 0.000000332 RMS 0.000000067 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 78 109 DE= -5.05D-11 DEPred=-6.94D-11 R= 7.27D-01 Trust test= 7.27D-01 RLast= 2.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00055 0.00264 0.00313 0.00850 0.01052 Eigenvalues --- 0.01295 0.01637 0.01677 0.01690 0.01816 Eigenvalues --- 0.01890 0.01917 0.02001 0.02077 0.02094 Eigenvalues --- 0.02138 0.02148 0.02161 0.02185 0.02199 Eigenvalues --- 0.02208 0.02243 0.02285 0.02375 0.02478 Eigenvalues --- 0.02534 0.02552 0.02626 0.02664 0.03328 Eigenvalues --- 0.03427 0.03743 0.04541 0.05073 0.05801 Eigenvalues --- 0.05962 0.06151 0.06226 0.07107 0.07580 Eigenvalues --- 0.08295 0.08925 0.09230 0.10265 0.12295 Eigenvalues --- 0.13281 0.14363 0.15450 0.15823 0.15943 Eigenvalues --- 0.16004 0.16013 0.16028 0.16042 0.16155 Eigenvalues --- 0.16193 0.17284 0.18372 0.20510 0.21589 Eigenvalues --- 0.21976 0.22294 0.22648 0.22981 0.23766 Eigenvalues --- 0.23829 0.24244 0.24507 0.24706 0.25017 Eigenvalues --- 0.25143 0.25617 0.25955 0.27340 0.28796 Eigenvalues --- 0.28915 0.29897 0.30447 0.31397 0.32534 Eigenvalues --- 0.33275 0.33504 0.34299 0.34656 0.34921 Eigenvalues --- 0.35103 0.35193 0.35297 0.35394 0.35439 Eigenvalues --- 0.35455 0.35540 0.35667 0.35915 0.35928 Eigenvalues --- 0.36099 0.36953 0.38005 0.40257 0.42073 Eigenvalues --- 0.42499 0.42793 0.45763 0.46066 0.46238 Eigenvalues --- 0.46749 0.47907 0.48414 0.49112 0.49849 Eigenvalues --- 0.51067 0.51719 0.52318 0.52548 0.53782 Eigenvalues --- 0.55012 0.56355 0.57037 0.59550 0.62177 Eigenvalues --- 0.64424 0.67598 1.29796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.36149645D-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: 0.28941 0.71059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 -0.00000 0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 -0.00000 0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R12 2.74751 0.00000 -0.00000 0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 -0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 0.00000 -0.00000 2.60270 R15 2.18757 0.00000 -0.00000 0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 -0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 0.00000 2.04140 R18 2.86562 0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 0.00000 2.06702 R21 2.93485 0.00000 -0.00001 0.00001 -0.00000 2.93484 R22 2.78357 0.00000 0.00000 -0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 -0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 -0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 -0.00000 0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 -0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 -0.00000 0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58506 0.00000 -0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 0.00000 2.04090 R36 2.78733 0.00000 -0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 0.00000 -0.00000 0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 -0.00000 0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 0.00000 2.04994 R41 2.64498 0.00000 -0.00000 0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04755 A1 1.55200 -0.00000 -0.00000 0.00000 0.00000 1.55200 A2 1.87155 0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 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3.08566 D55 -2.44256 0.00000 0.00002 -0.00001 0.00000 -2.44255 D56 0.53888 0.00000 0.00001 -0.00001 0.00001 0.53889 D57 1.27785 0.00000 0.00003 -0.00002 0.00001 1.27786 D58 -2.02389 0.00000 0.00003 -0.00002 0.00001 -2.02388 D59 -0.19088 0.00000 0.00001 -0.00001 0.00000 -0.19088 D60 -2.54821 0.00000 0.00001 -0.00001 0.00000 -2.54820 D61 2.32854 0.00000 -0.00000 -0.00000 -0.00001 2.32854 D62 -0.02878 0.00000 -0.00001 0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00001 -0.00000 0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00001 -0.00001 -0.00000 2.92234 D67 -2.82167 -0.00000 0.00001 -0.00001 0.00000 -2.82167 D68 0.53948 0.00000 0.00001 -0.00001 0.00000 0.53948 D69 0.51686 0.00000 0.00000 -0.00000 0.00000 0.51687 D70 -2.40518 0.00000 0.00001 -0.00001 0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 -0.00001 0.00001 -0.00000 2.62169 D73 2.71971 0.00000 -0.00001 0.00001 -0.00000 2.71971 D74 -0.25449 -0.00000 -0.00001 0.00000 -0.00000 -0.25449 D75 -0.14573 0.00000 -0.00003 0.00003 0.00000 -0.14573 D76 2.98316 0.00000 -0.00003 0.00003 0.00000 2.98316 D77 1.17052 0.00000 -0.00003 0.00003 -0.00000 1.17052 D78 -1.98378 0.00000 -0.00003 0.00003 0.00000 -1.98378 D79 -2.75771 0.00000 -0.00003 0.00002 -0.00000 -2.75771 D80 0.37118 0.00000 -0.00002 0.00002 -0.00000 0.37118 D81 0.01200 -0.00000 0.00001 -0.00001 -0.00000 0.01200 D82 -3.13795 -0.00000 0.00000 -0.00001 -0.00000 -3.13796 D83 -3.12438 0.00000 0.00001 0.00000 0.00001 -3.12438 D84 0.00885 -0.00000 0.00000 -0.00000 0.00000 0.00885 D85 -3.00627 0.00000 0.00005 0.00001 0.00006 -3.00621 D86 0.13600 0.00000 0.00005 0.00001 0.00006 0.13606 D87 0.14404 0.00000 0.00006 0.00001 0.00006 0.14410 D88 -2.99688 0.00000 0.00005 0.00001 0.00006 -2.99681 D89 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13338 D90 0.01859 0.00000 0.00001 0.00000 0.00001 0.01860 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00001 -0.00000 0.00001 -3.12367 D93 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 -0.00000 -0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00606 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12748 0.00000 -0.00001 0.00000 -0.00001 3.12748 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 0.00000 -0.00136 D109 0.00093 0.00000 -0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13941 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.856294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578295 5.333685 7.261289 2 9 0 -1.127514 7.968472 3.817405 3 9 0 3.875585 9.622280 3.827620 4 8 0 3.099145 5.642120 4.899175 5 1 0 3.278943 5.389138 3.971791 6 7 0 5.299229 7.394274 0.962007 7 7 0 4.424363 5.993430 2.492941 8 7 0 4.969129 7.070860 3.098485 9 7 0 2.035434 7.549764 8.474667 10 7 0 -0.329102 9.373855 15.482046 11 6 0 4.644349 6.235761 1.212880 12 6 0 5.481524 7.894417 2.169884 13 6 0 4.924531 7.192394 4.546630 14 6 0 3.516939 6.947935 5.055011 15 6 0 2.405367 8.022704 4.909232 16 6 0 1.045694 7.535078 4.562272 17 6 0 0.101549 8.395034 4.137211 18 6 0 0.338440 9.827063 4.264441 19 6 0 1.627533 10.192318 4.201390 20 6 0 2.655293 9.363442 4.345396 21 6 0 3.040036 7.600899 6.286246 22 6 0 2.257426 6.937834 7.349617 23 6 0 0.953156 5.546249 8.843929 24 6 0 1.296769 6.773816 9.340232 25 6 0 0.946968 7.315623 10.666763 26 6 0 0.339335 6.516324 11.643399 27 6 0 0.007460 7.041398 12.882032 28 6 0 0.286488 8.384014 13.162366 29 6 0 0.898625 9.190814 12.197714 30 6 0 1.225204 8.656079 10.960495 31 6 0 -0.054507 8.932869 14.447544 32 1 0 4.320341 5.552481 0.441556 33 1 0 5.958845 8.830780 2.419606 34 1 0 0.815533 6.482161 4.667139 35 1 0 -0.478133 10.461999 4.602271 36 1 0 3.661859 8.394632 6.688464 37 1 0 0.371184 4.766016 9.311834 38 1 0 0.130394 5.471070 11.442049 39 1 0 -0.461817 6.420061 13.636430 40 1 0 1.113033 10.229621 12.422661 41 1 0 1.699459 9.270415 10.204402 42 1 0 5.293348 8.179782 4.814269 43 1 0 5.569268 6.427037 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111149 0.000000 3 F 5.954802 5.269363 0.000000 4 O 2.826251 4.944370 4.194373 0.000000 5 H 3.703522 5.108196 4.277412 0.977942 0.000000 6 N 7.600811 7.055921 3.899038 4.838564 4.142574 7 N 5.592182 6.039730 3.905262 2.769401 1.965744 8 N 5.643090 6.204161 2.870055 2.963212 2.539208 9 N 2.567542 5.645321 5.410779 4.189837 5.146894 10 N 9.356388 11.776095 12.392206 11.733537 12.703619 11 C 6.840882 6.565077 4.346995 4.040895 3.192599 12 C 6.907601 6.811696 2.883164 4.265865 3.791392 13 C 4.692704 6.145024 2.742555 2.420676 2.508014 14 C 3.351388 4.913665 2.964327 1.379851 1.913075 15 C 3.667022 3.698145 2.426946 2.479639 2.928754 16 C 3.523420 2.337839 3.592271 2.813087 3.152956 17 C 4.616547 1.339712 3.980619 4.140617 4.377055 18 C 5.541551 2.408988 3.569895 5.053527 5.331734 19 C 5.742101 3.561350 2.349125 4.832893 5.084330 20 C 5.089332 4.066245 1.350631 3.788392 4.040249 21 C 2.868389 4.857856 3.290739 2.400891 3.210244 22 C 1.744223 4.999655 4.714780 2.896900 3.853786 23 C 1.714857 5.955023 7.093517 4.491719 5.401084 24 C 2.544650 6.148656 6.719594 4.924661 5.887828 25 C 3.990477 7.186334 7.789182 6.379463 7.346572 26 C 4.704950 8.093613 9.123511 7.339301 8.292492 27 C 6.080835 9.182325 10.178690 8.674243 9.634571 28 C 6.767273 9.460464 10.077321 9.149281 10.118831 29 C 6.301404 8.707982 8.894208 8.408578 9.369337 30 C 4.984687 7.551942 7.670461 7.023902 7.983279 31 C 8.201368 10.727594 11.344766 10.580449 11.550382 32 H 7.353600 6.849269 5.312861 4.622740 3.684256 33 H 7.406806 7.274195 2.636085 4.949111 4.629908 34 H 2.937757 2.589711 4.464197 2.444258 2.783272 35 H 6.131793 2.693583 4.501120 6.009685 6.344056 36 H 3.746834 5.600240 3.120453 3.330845 4.069390 37 H 2.446243 6.533803 8.120390 5.261263 6.112235 38 H 4.426516 8.121240 9.446615 7.186928 8.107085 39 H 6.781202 9.962629 11.192856 9.467062 10.414478 40 H 7.129265 9.175145 9.048497 9.032865 9.976906 41 H 4.916751 7.104968 6.747050 6.577923 7.510294 42 H 5.281079 6.501221 2.250406 3.355811 3.543345 43 H 4.721248 6.970917 3.798039 2.593362 2.712181 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192472 6.626477 6.143228 0.000000 10 N 15.698037 14.238664 13.664831 7.617197 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433468 12 C 1.319978 2.199025 1.342794 7.193373 14.600198 13 C 3.609802 2.430087 1.453920 4.889179 12.326506 14 C 4.486475 2.880746 2.439664 3.775064 11.375420 15 C 4.934566 3.746032 3.279890 3.615640 11.003969 16 C 5.574432 4.251377 4.213254 4.035671 11.158523 17 C 6.172464 5.211338 5.150313 4.823683 11.395123 18 C 6.436921 5.876200 5.513564 5.078571 11.246585 19 C 5.639503 5.326511 4.703845 5.040870 11.478306 20 C 4.723911 4.232987 3.487772 4.552420 11.529600 21 C 5.787414 4.346203 3.763530 2.408533 9.952749 22 C 7.089602 5.401371 5.044120 1.299799 8.874724 23 C 9.188484 7.251503 7.173744 2.306892 7.769128 24 C 9.305875 7.568107 7.248025 1.377289 6.864804 25 C 10.636289 8.980637 8.574177 2.458631 5.389956 26 C 11.809466 10.034528 9.734375 3.739735 4.831925 27 C 13.046621 11.337569 10.969813 4.878112 3.509089 28 C 13.227089 11.690745 11.177351 5.072406 2.596084 29 C 12.199753 10.809103 10.191132 4.224507 3.511076 30 C 10.870123 9.435241 8.851050 2.838969 4.834821 31 C 14.590732 13.100118 12.550105 6.477352 1.157612 32 H 2.149719 2.100818 3.128206 8.587247 16.199893 33 H 2.150171 3.226541 2.130195 7.327887 14.507258 34 H 5.887570 4.241420 4.478795 4.138261 11.253190 35 H 7.486011 6.960736 6.590437 5.458442 10.935070 36 H 6.039371 4.893833 4.043424 2.559215 9.706375 37 H 10.045545 8.026961 8.065923 3.349602 7.732664 38 H 11.842585 9.939695 9.776898 4.093348 5.635996 39 H 13.956351 12.175143 11.872952 5.844338 3.485515 40 H 12.526373 11.292013 10.572961 4.859950 3.488828 41 H 10.094558 8.810809 8.125443 2.462823 5.655023 42 H 3.931536 3.305123 2.068511 4.940591 12.117724 43 H 4.149549 2.779420 2.084640 5.089587 12.393351 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479589 2.540078 0.000000 14 C 4.066966 3.616543 1.516420 0.000000 15 C 4.676453 4.121071 2.677141 1.553052 0.000000 16 C 5.084974 5.052646 3.893977 2.587388 1.485555 17 C 5.818178 5.750228 4.987497 3.821170 2.458094 18 C 6.383598 5.879933 5.296541 4.360875 2.818449 19 C 5.804025 4.925507 4.470898 3.850265 2.411077 20 C 4.852977 3.857262 3.146965 2.660951 1.475788 21 C 5.493310 4.794940 2.597010 1.473003 1.573815 22 C 6.621922 6.175718 3.877498 2.617574 2.674754 23 C 8.504895 8.400172 6.078519 4.784726 4.870687 24 C 8.806228 8.377459 6.026151 4.829347 4.735238 25 C 10.208459 9.648532 7.300153 6.183179 5.981309 26 C 11.287497 10.866865 8.476157 7.327368 7.203242 27 C 12.582483 12.059981 9.678808 8.578312 8.383225 28 C 12.899463 12.168104 9.857094 8.844622 8.528447 29 C 11.976200 11.101396 8.873595 7.931222 7.533706 30 C 10.609641 9.796491 7.547520 6.560834 6.197720 31 C 14.300698 13.508033 11.218207 10.242796 9.892360 32 H 1.080182 3.133708 4.461613 4.886380 5.452453 33 H 3.149319 1.080264 2.877211 4.056275 4.413437 34 H 5.162601 5.477429 4.171669 2.768570 2.226983 35 H 7.455795 6.930116 6.315235 5.339870 3.789322 36 H 5.967247 4.896832 2.761734 2.186802 2.209699 37 H 9.274327 9.322549 7.023351 5.725128 5.841817 38 H 11.206981 10.976349 8.572835 7.378622 7.373197 39 H 13.433223 12.999181 10.594042 9.473643 9.324870 40 H 12.412909 11.386674 9.261973 8.416086 7.936765 41 H 9.936245 8.986148 6.835908 5.934085 5.485792 42 H 4.143721 2.666386 1.087470 2.175094 2.893808 43 H 3.891678 3.178655 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417045 1.457056 0.000000 19 C 2.744029 2.358596 1.341323 0.000000 20 C 2.445559 2.739117 2.364171 1.328181 0.000000 21 C 2.637010 3.726085 4.042540 3.613481 2.649808 22 C 3.097464 4.134100 4.642032 4.571626 3.881651 23 C 4.721927 5.567226 6.298806 6.602568 6.140442 24 C 4.844736 5.579277 6.000364 6.180879 5.787930 25 C 6.109233 6.671950 6.904156 7.109121 6.860876 26 C 7.188823 7.741380 8.087647 8.399756 8.168880 27 C 8.398813 8.849467 9.062690 9.375845 9.234557 28 C 8.675177 9.027056 9.014331 9.239451 9.182018 29 C 7.814287 8.138815 7.978437 8.091695 8.048266 30 C 6.498163 6.920112 6.855268 6.943155 6.804781 31 C 10.044046 10.325531 10.229838 10.459405 10.468132 32 H 5.624438 6.287780 6.981549 6.551004 5.704014 33 H 5.514428 6.119474 5.998746 4.877377 3.860810 34 H 1.082869 2.109426 3.402668 3.826425 3.433659 35 H 3.300078 2.196510 1.088147 2.160385 3.330341 36 H 3.479058 4.380034 4.355785 3.681806 2.727954 37 H 5.539044 6.326073 7.147829 7.559088 7.142758 38 H 7.240803 7.868358 8.398572 8.772614 8.478688 39 H 9.265862 9.718697 10.004112 10.373779 10.232457 40 H 8.309682 8.546198 8.204792 8.237440 8.268678 41 H 5.939060 6.334857 6.119262 6.073815 5.937189 42 H 4.303686 5.240184 5.250425 4.226598 2.929203 43 H 4.676740 5.873087 6.280571 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888239 2.422932 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540363 1.474991 0.000000 26 C 6.096654 4.721580 3.025699 2.507501 1.400684 27 C 7.281068 5.973331 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210206 4.268736 2.793873 29 C 6.485286 5.516005 4.953151 3.763722 2.421258 30 C 5.124024 4.129926 3.771591 2.484610 1.400184 31 C 8.829334 7.726951 6.624581 5.707196 4.232345 32 H 6.324207 7.341398 9.051952 9.477346 10.910691 33 H 4.998295 6.448934 8.781628 8.594249 9.768839 34 H 2.970100 3.079347 4.282574 4.706851 6.058665 35 H 4.837270 5.239363 6.648672 6.261090 6.979159 36 H 1.085567 2.128806 4.482899 3.905454 4.935763 37 H 4.930874 3.482097 1.079996 2.211058 2.944122 38 H 6.291621 4.839799 2.726319 2.734083 2.161073 39 H 8.226941 6.869235 5.072845 4.655651 3.406703 40 H 6.948317 6.154776 5.896342 4.634405 3.406191 41 H 4.465017 3.728546 4.034509 2.672443 2.145048 42 H 2.753041 4.145751 6.481583 6.199494 7.340946 43 H 3.075690 4.099447 6.078722 6.108570 7.375719 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438472 2.456976 3.724753 32 H 11.927225 13.250783 13.642160 12.773130 11.395625 33 H 11.045993 12.168945 12.156567 11.015755 9.766507 34 H 6.992577 8.273463 8.721571 8.003328 6.670837 35 H 8.112589 8.971663 8.841826 7.823179 6.825666 36 H 6.254486 7.317524 7.301003 6.214596 4.925027 37 H 2.915611 4.249232 5.284286 5.308986 4.310455 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599207 9.712123 9.736584 8.651650 7.385983 43 H 8.464736 9.675929 9.927456 9.023877 7.714126 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447755 4.164687 0.000000 34 H 10.120240 5.568082 6.084495 0.000000 35 H 9.972316 8.027470 6.989964 4.185318 0.000000 36 H 8.619999 6.894584 4.867188 3.980562 5.075996 37 H 6.627171 9.741468 9.759461 4.971498 7.439459 38 H 4.588164 11.771708 11.254464 6.884120 8.488948 39 H 2.671707 14.061523 13.147380 9.060003 9.897149 40 H 2.672988 13.255540 11.202668 8.618589 7.984004 41 H 4.603758 10.770571 8.884745 6.262344 6.127450 42 H 11.043853 5.193272 2.569260 4.791075 6.209948 43 H 11.286500 4.795488 3.539415 4.764884 7.280173 36 37 38 39 40 36 H 0.000000 37 H 5.556750 0.000000 38 H 6.604167 2.256744 0.000000 39 H 8.317323 4.704453 2.463049 0.000000 40 H 6.537944 6.330763 4.956913 4.297224 0.000000 41 H 4.120658 4.780230 4.292873 4.957263 2.486895 42 H 2.494098 7.490634 8.827269 10.679376 8.919894 43 H 3.224983 6.962242 8.493956 10.543519 9.465135 41 42 43 41 H 0.000000 42 H 6.569555 0.000000 43 H 7.090056 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253062 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4347256702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000033 0.000025 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1985 759. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 285. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2654 2479. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002020 -0.000000579 0.000000177 2 9 -0.000000804 -0.000002839 0.000000368 3 9 -0.000002135 0.000001214 -0.000000277 4 8 0.000001257 0.000000780 -0.000000149 5 1 0.000001477 0.000000807 0.000000439 6 7 -0.000000497 0.000002422 -0.000000851 7 7 0.000000949 0.000001605 -0.000000047 8 7 0.000000054 0.000001874 -0.000000565 9 7 0.000000239 0.000000126 0.000000009 10 7 -0.000000261 -0.000001778 0.000000360 11 6 0.000000460 0.000002137 -0.000000021 12 6 -0.000001031 0.000002271 -0.000000395 13 6 -0.000000082 0.000002224 -0.000000254 14 6 0.000000290 0.000000490 -0.000000205 15 6 -0.000000647 0.000000533 0.000000243 16 6 -0.000000370 -0.000001061 0.000000140 17 6 -0.000000744 -0.000001856 0.000000256 18 6 -0.000002409 -0.000001220 0.000000027 19 6 -0.000002333 -0.000000836 0.000000043 20 6 -0.000001561 0.000000376 -0.000000255 21 6 -0.000000148 0.000000644 -0.000000187 22 6 0.000000400 0.000000006 0.000000043 23 6 0.000001766 -0.000000939 0.000000111 24 6 0.000001159 -0.000000563 0.000000044 25 6 0.000000695 -0.000000724 0.000000175 26 6 0.000001357 -0.000001403 0.000000236 27 6 0.000001108 -0.000001611 0.000000357 28 6 0.000000246 -0.000001431 0.000000184 29 6 -0.000000613 -0.000000581 0.000000159 30 6 -0.000000306 -0.000000610 -0.000000016 31 6 -0.000000447 -0.000001114 0.000000178 32 1 0.000000843 0.000001486 -0.000000118 33 1 -0.000001501 0.000002778 -0.000000510 34 1 0.000000637 -0.000001124 0.000000178 35 1 -0.000002560 -0.000002270 0.000000178 36 1 -0.000000690 0.000001099 -0.000000240 37 1 0.000002637 -0.000001339 0.000000257 38 1 0.000002249 -0.000001375 0.000000362 39 1 0.000001782 -0.000001815 0.000000361 40 1 -0.000001450 -0.000000634 0.000000012 41 1 -0.000000954 -0.000000242 -0.000000007 42 1 -0.000000748 0.000002391 -0.000000424 43 1 0.000000670 0.000002682 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002839 RMS 0.000001146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000107 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 22 78 110 DE= -9.09D-13 DEPred=-7.86D-11 R= 1.16D-02 Trust test= 1.16D-02 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00210 0.00379 0.00848 0.01040 Eigenvalues --- 0.01319 0.01634 0.01678 0.01694 0.01817 Eigenvalues --- 0.01898 0.01923 0.02006 0.02079 0.02095 Eigenvalues --- 0.02134 0.02149 0.02157 0.02184 0.02197 Eigenvalues --- 0.02208 0.02242 0.02285 0.02384 0.02468 Eigenvalues --- 0.02532 0.02543 0.02628 0.02656 0.03313 Eigenvalues --- 0.03414 0.03617 0.04617 0.05026 0.05795 Eigenvalues --- 0.05911 0.06142 0.06452 0.07101 0.07550 Eigenvalues --- 0.08299 0.09018 0.09209 0.10280 0.12328 Eigenvalues --- 0.13250 0.14457 0.15360 0.15826 0.15954 Eigenvalues --- 0.16004 0.16013 0.16030 0.16048 0.16146 Eigenvalues --- 0.16188 0.17332 0.18334 0.20441 0.21595 Eigenvalues --- 0.22007 0.22379 0.22663 0.22970 0.23763 Eigenvalues --- 0.23874 0.24290 0.24508 0.24720 0.25008 Eigenvalues --- 0.25170 0.25593 0.25956 0.27373 0.28728 Eigenvalues --- 0.29400 0.29861 0.30615 0.31307 0.32631 Eigenvalues --- 0.33273 0.33521 0.34267 0.34658 0.34913 Eigenvalues --- 0.35121 0.35228 0.35339 0.35392 0.35441 Eigenvalues --- 0.35469 0.35547 0.35654 0.35913 0.35925 Eigenvalues --- 0.36100 0.36842 0.37993 0.39923 0.42232 Eigenvalues --- 0.42497 0.42703 0.45772 0.46043 0.46376 Eigenvalues --- 0.46755 0.47914 0.48609 0.48905 0.49633 Eigenvalues --- 0.51079 0.51709 0.52231 0.52519 0.53820 Eigenvalues --- 0.55000 0.56032 0.56971 0.59566 0.61238 Eigenvalues --- 0.64394 0.67267 1.29711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.06318434D-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: 0.73712 0.26288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 -0.00000 -0.00000 2.06702 R21 2.93484 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 0.00000 -0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 -0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 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-0.00000 0.01860 D91 0.00753 -0.00000 -0.00000 0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 0.00000 -0.00000 -3.12367 D93 3.13487 0.00000 0.00000 -0.00000 0.00000 3.13487 D94 -0.00555 0.00000 0.00000 -0.00000 0.00000 -0.00555 D95 -0.00606 0.00000 0.00000 -0.00000 0.00000 -0.00606 D96 3.13671 -0.00000 0.00000 -0.00000 0.00000 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12748 0.00000 0.00000 -0.00000 0.00000 3.12748 D100 -0.00910 0.00000 0.00000 -0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 -0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D111 -3.13941 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.384105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578305 5.333682 7.261293 2 9 0 -1.127513 7.968465 3.817398 3 9 0 3.875586 9.622279 3.827621 4 8 0 3.099145 5.642120 4.899179 5 1 0 3.278947 5.389134 3.971797 6 7 0 5.299220 7.394281 0.962006 7 7 0 4.424365 5.993429 2.492941 8 7 0 4.969129 7.070861 3.098485 9 7 0 2.035435 7.549766 8.474668 10 7 0 -0.329102 9.373852 15.482049 11 6 0 4.644345 6.235765 1.212879 12 6 0 5.481518 7.894421 2.169884 13 6 0 4.924531 7.192394 4.546630 14 6 0 3.516938 6.947935 5.055012 15 6 0 2.405366 8.022705 4.909234 16 6 0 1.045694 7.535077 4.562273 17 6 0 0.101549 8.395031 4.137205 18 6 0 0.338438 9.827061 4.264430 19 6 0 1.627531 10.192315 4.201382 20 6 0 2.655292 9.363442 4.345395 21 6 0 3.040037 7.600900 6.286247 22 6 0 2.257428 6.937835 7.349619 23 6 0 0.953164 5.546247 8.843932 24 6 0 1.296772 6.773816 9.340234 25 6 0 0.946969 7.315624 10.666764 26 6 0 0.339324 6.516327 11.643396 27 6 0 0.007448 7.041402 12.882028 28 6 0 0.286487 8.384015 13.162366 29 6 0 0.898635 9.190812 12.197719 30 6 0 1.225215 8.656077 10.960500 31 6 0 -0.054509 8.932870 14.447545 32 1 0 4.320337 5.552486 0.441555 33 1 0 5.958838 8.830784 2.419607 34 1 0 0.815533 6.482161 4.667143 35 1 0 -0.478136 10.461997 4.602257 36 1 0 3.661860 8.394633 6.688464 37 1 0 0.371196 4.766011 9.311838 38 1 0 0.130375 5.471076 11.442042 39 1 0 -0.461838 6.420067 13.636423 40 1 0 1.113051 10.229616 12.422670 41 1 0 1.699479 9.270410 10.204411 42 1 0 5.293349 8.179781 4.814270 43 1 0 5.569267 6.427036 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111159 0.000000 3 F 5.954802 5.269364 0.000000 4 O 2.826247 4.944367 4.194372 0.000000 5 H 3.703518 5.108197 4.277415 0.977941 0.000000 6 N 7.600809 7.055909 3.899033 4.838567 4.142579 7 N 5.592183 6.039727 3.905263 2.769406 1.965749 8 N 5.643089 6.204157 2.870054 2.963214 2.539211 9 N 2.567542 5.645327 5.410777 4.189834 5.146892 10 N 9.356388 11.776105 12.392207 11.733535 12.703618 11 C 6.840882 6.565067 4.346992 4.040899 3.192604 12 C 6.907598 6.811687 2.883159 4.265866 3.791395 13 C 4.692700 6.145022 2.742553 2.420677 2.508013 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667023 3.698146 2.426946 2.479640 2.928759 16 C 3.523425 2.337839 3.592271 2.813086 3.152959 17 C 4.616556 1.339712 3.980620 4.140616 4.377057 18 C 5.541562 2.408988 3.569895 5.053527 5.331737 19 C 5.742107 3.561350 2.349125 4.832892 5.084332 20 C 5.089334 4.066246 1.350631 3.788392 4.040253 21 C 2.868389 4.857858 3.290737 2.400889 3.210244 22 C 1.744223 4.999661 4.714779 2.896898 3.853784 23 C 1.714857 5.955032 7.093515 4.491715 5.401079 24 C 2.544650 6.148663 6.719592 4.924658 5.887825 25 C 3.990478 7.186341 7.789180 6.379460 7.346569 26 C 4.704949 8.093612 9.123509 7.339299 8.292489 27 C 6.080835 9.182325 10.178688 8.674241 9.634569 28 C 6.767273 9.460471 10.077321 9.149278 10.118829 29 C 6.301405 8.707996 8.894208 8.408576 9.369335 30 C 4.984688 7.551956 7.670461 7.023899 7.983276 31 C 8.201369 10.727601 11.344765 10.580447 11.550380 32 H 7.353600 6.849258 5.312858 4.622743 3.684261 33 H 7.406802 7.274186 2.636078 4.949111 4.629910 34 H 2.937761 2.589710 4.464198 2.444257 2.783275 35 H 6.131806 2.693584 4.501120 6.009685 6.344060 36 H 3.746833 5.600244 3.120451 3.330844 4.069389 37 H 2.446242 6.533813 8.120389 5.261258 6.112229 38 H 4.426515 8.121233 9.446613 7.186926 8.107082 39 H 6.781201 9.962625 11.192854 9.467060 10.414475 40 H 7.129267 9.175164 9.048498 9.032862 9.976905 41 H 4.916752 7.104989 6.747051 6.577920 7.510293 42 H 5.281075 6.501221 2.250406 3.355811 3.543344 43 H 4.721241 6.970915 3.798038 2.593361 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143229 0.000000 10 N 15.698037 14.238667 13.664834 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433469 12 C 1.319978 2.199025 1.342794 7.193371 14.600197 13 C 3.609803 2.430086 1.453920 4.889180 12.326509 14 C 4.486474 2.880749 2.439665 3.775063 11.375421 15 C 4.934563 3.746037 3.279893 3.615638 11.003969 16 C 5.574426 4.251380 4.213255 4.035671 11.158524 17 C 6.172453 5.211337 5.150310 4.823688 11.395132 18 C 6.436908 5.876198 5.513562 5.078580 11.246599 19 C 5.639490 5.326508 4.703843 5.040876 11.478317 20 C 4.723904 4.232988 3.487772 4.552421 11.529604 21 C 5.787412 4.346205 3.763531 2.408533 9.952750 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188482 7.251504 7.173743 2.306892 7.769128 24 C 9.305873 7.568108 7.248025 1.377289 6.864805 25 C 10.636287 8.980639 8.574178 2.458631 5.389956 26 C 11.809465 10.034531 9.734378 3.739736 4.831925 27 C 13.046620 11.337572 10.969816 4.878113 3.509088 28 C 13.227088 11.690747 11.177353 5.072406 2.596085 29 C 12.199751 10.809105 10.191133 4.224507 3.511077 30 C 10.870121 9.435243 8.851050 2.838968 4.834822 31 C 14.590731 13.100121 12.550107 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199894 33 H 2.150171 3.226541 2.130195 7.327883 14.507257 34 H 5.887568 4.241425 4.478796 4.138259 11.253189 35 H 7.485997 6.960735 6.590435 5.458453 10.935088 36 H 6.039369 4.893834 4.043424 2.559216 9.706378 37 H 10.045543 8.026961 8.065921 3.349602 7.732665 38 H 11.842585 9.939699 9.776901 4.093350 5.635995 39 H 13.956350 12.175146 11.872955 5.844339 3.485513 40 H 12.526370 11.292015 10.572960 4.859949 3.488831 41 H 10.094555 8.810810 8.125442 2.462822 5.655025 42 H 3.931536 3.305122 2.068511 4.940591 12.117726 43 H 4.149552 2.779418 2.084640 5.089588 12.393353 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066966 3.616542 1.516420 0.000000 15 C 4.676454 4.121069 2.677142 1.553053 0.000000 16 C 5.084972 5.052642 3.893977 2.587388 1.485555 17 C 5.818170 5.750220 4.987496 3.821169 2.458094 18 C 6.383588 5.879923 5.296542 4.360877 2.818450 19 C 5.804016 4.925497 4.470898 3.850265 2.411076 20 C 4.852973 3.857256 3.146965 2.660951 1.475788 21 C 5.493310 4.794938 2.597010 1.473003 1.573814 22 C 6.621921 6.175716 3.877497 2.617573 2.674753 23 C 8.504894 8.400169 6.078517 4.784725 4.870686 24 C 8.806227 8.377457 6.026150 4.829346 4.735237 25 C 10.208458 9.648530 7.300153 6.183179 5.981308 26 C 11.287497 10.866864 8.476160 7.327368 7.203238 27 C 12.582484 12.059980 9.678810 8.578312 8.383222 28 C 12.899463 12.168103 9.857095 8.844622 8.528446 29 C 11.976200 11.101393 8.873595 7.931222 7.533706 30 C 10.609640 9.796488 7.547519 6.560833 6.197720 31 C 14.300698 13.508032 11.218209 10.242796 9.892358 32 H 1.080182 3.133707 4.461612 4.886380 5.452453 33 H 3.149318 1.080264 2.877210 4.056273 4.413433 34 H 5.162601 5.477427 4.171668 2.768570 2.226983 35 H 7.455785 6.930105 6.315236 5.339872 3.789323 36 H 5.967245 4.896829 2.761733 2.186802 2.209698 37 H 9.274326 9.322546 7.023347 5.725125 5.841817 38 H 11.206982 10.976350 8.572840 7.378623 7.373193 39 H 13.433224 12.999181 10.594045 9.473643 9.324866 40 H 12.412908 11.386670 9.261971 8.416085 7.936766 41 H 9.936244 8.986144 6.835905 5.934084 5.485794 42 H 4.143720 2.666386 1.087470 2.175094 2.893810 43 H 3.891678 3.178657 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364172 1.328181 0.000000 21 C 2.637010 3.726088 4.042545 3.613484 2.649808 22 C 3.097466 4.134106 4.642040 4.571631 3.881652 23 C 4.721929 5.567234 6.298817 6.602575 6.140444 24 C 4.844736 5.579283 6.000374 6.180885 5.787931 25 C 6.109232 6.671956 6.904166 7.109127 6.860877 26 C 7.188819 7.741380 8.087651 8.399758 8.168879 27 C 8.398809 8.849468 9.062695 9.375849 9.234557 28 C 8.675177 9.027062 9.014341 9.239458 9.182020 29 C 7.814290 8.138827 7.978453 8.091707 8.048269 30 C 6.498167 6.920124 6.855285 6.943167 6.804785 31 C 10.044046 10.325537 10.229849 10.459413 10.468134 32 H 5.624435 6.287770 6.981538 6.550993 5.704009 33 H 5.514423 6.119465 5.998736 4.877367 3.860803 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300078 2.196511 1.088147 2.160385 3.330341 36 H 3.479059 4.380038 4.355792 3.681811 2.727955 37 H 5.539047 6.326082 7.147840 7.559095 7.142760 38 H 7.240796 7.868353 8.398571 8.772613 8.478686 39 H 9.265856 9.718694 10.004114 10.373780 10.232455 40 H 8.309688 8.546213 8.204813 8.237455 8.268684 41 H 5.939068 6.334875 6.119286 6.073833 5.937196 42 H 4.303687 5.240185 5.250428 4.226600 2.929205 43 H 4.676739 5.873086 6.280572 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096655 4.721580 3.025698 2.507501 1.400684 27 C 7.281069 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268736 2.793873 29 C 6.485286 5.516005 4.953152 3.763722 2.421258 30 C 5.124024 4.129926 3.771592 2.484610 1.400184 31 C 8.829334 7.726951 6.624582 5.707197 4.232345 32 H 6.324206 7.341398 9.051952 9.477345 10.910690 33 H 4.998291 6.448931 8.781624 8.594245 9.768836 34 H 2.970099 3.079346 4.282574 4.706849 6.058662 35 H 4.837276 5.239373 6.648686 6.261103 6.979172 36 H 1.085567 2.128806 4.482899 3.905454 4.935764 37 H 4.930874 3.482096 1.079996 2.211058 2.944123 38 H 6.291622 4.839800 2.726317 2.734083 2.161073 39 H 8.226943 6.869236 5.072845 4.655651 3.406704 40 H 6.948317 6.154777 5.896344 4.634406 3.406191 41 H 4.465016 3.728546 4.034510 2.672443 2.145048 42 H 2.753041 4.145750 6.481581 6.199493 7.340946 43 H 3.075690 4.099446 6.078718 6.108568 7.375720 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250783 13.642160 12.773130 11.395624 33 H 11.045992 12.168944 12.156564 11.015751 9.766502 34 H 6.992571 8.273456 8.721568 8.003329 6.670839 35 H 8.112595 8.971671 8.841840 7.823201 6.825688 36 H 6.254489 7.317527 7.301004 6.214596 4.925026 37 H 2.915610 4.249231 5.284287 5.308989 4.310457 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599210 9.712126 9.736586 8.651649 7.385982 43 H 8.464740 9.675933 9.927458 9.023876 7.714123 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447753 4.164686 0.000000 34 H 10.120237 5.568082 6.084491 0.000000 35 H 9.972331 8.027458 6.989953 4.185318 0.000000 36 H 8.620002 6.894582 4.867184 3.980561 5.076005 37 H 6.627173 9.741467 9.759456 4.971498 7.439475 38 H 4.588164 11.771708 11.254464 6.884111 8.488948 39 H 2.671707 14.061522 13.147380 9.059995 9.897152 40 H 2.672988 13.255540 11.202663 8.618592 7.984030 41 H 4.603759 10.770571 8.884739 6.262349 6.127480 42 H 11.043854 5.193271 2.569259 4.791075 6.209952 43 H 11.286502 4.795488 3.539417 4.764882 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604171 2.256740 0.000000 39 H 8.317327 4.704452 2.463048 0.000000 40 H 6.537943 6.330766 4.956914 4.297225 0.000000 41 H 4.120656 4.780233 4.292873 4.957263 2.486895 42 H 2.494098 7.490630 8.827273 10.679380 8.919892 43 H 3.224983 6.962236 8.493962 10.543525 9.465131 41 42 43 41 H 0.000000 42 H 6.569551 0.000000 43 H 7.090050 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253062 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345879280 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000013 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1217 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2694 2498. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001837 -0.000000451 0.000000186 2 9 -0.000000676 -0.000002758 0.000000374 3 9 -0.000001974 0.000001300 -0.000000305 4 8 0.000001355 0.000000727 -0.000000043 5 1 0.000001439 0.000000755 -0.000000069 6 7 -0.000000528 0.000002266 -0.000000323 7 7 0.000000669 0.000001647 -0.000000210 8 7 0.000000056 0.000002066 -0.000000314 9 7 0.000000156 0.000000011 -0.000000028 10 7 -0.000000419 -0.000001603 0.000000213 11 6 0.000000397 0.000001749 -0.000000225 12 6 -0.000000874 0.000002503 -0.000000462 13 6 -0.000000020 0.000002132 -0.000000326 14 6 0.000000245 0.000000886 -0.000000170 15 6 -0.000000505 0.000000211 -0.000000066 16 6 -0.000000277 -0.000001035 0.000000154 17 6 -0.000000979 -0.000001824 0.000000274 18 6 -0.000002101 -0.000001494 0.000000101 19 6 -0.000002384 -0.000000641 0.000000060 20 6 -0.000001920 0.000000265 -0.000000204 21 6 -0.000000036 0.000000707 -0.000000118 22 6 0.000000569 0.000000027 0.000000022 23 6 0.000001882 -0.000000893 0.000000182 24 6 0.000001001 -0.000000613 0.000000202 25 6 0.000000699 -0.000000816 0.000000135 26 6 0.000001405 -0.000001256 0.000000336 27 6 0.000001226 -0.000001402 0.000000320 28 6 0.000000111 -0.000001211 0.000000240 29 6 -0.000000726 -0.000000856 0.000000145 30 6 -0.000000361 -0.000000531 0.000000118 31 6 -0.000000093 -0.000001577 0.000000087 32 1 0.000000858 0.000001448 -0.000000170 33 1 -0.000001526 0.000002841 -0.000000519 34 1 0.000000624 -0.000001152 0.000000207 35 1 -0.000002609 -0.000002241 0.000000177 36 1 -0.000000677 0.000001175 -0.000000203 37 1 0.000002575 -0.000001349 0.000000335 38 1 0.000002270 -0.000001456 0.000000346 39 1 0.000001806 -0.000001825 0.000000357 40 1 -0.000001485 -0.000000615 -0.000000011 41 1 -0.000000985 -0.000000223 -0.000000042 42 1 -0.000000744 0.000002438 -0.000000400 43 1 0.000000716 0.000002669 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002841 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 0.000000165 RMS 0.000000044 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 78 111 DE= 2.27D-11 DEPred=-1.38D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00087 0.00249 0.00354 0.00854 0.01046 Eigenvalues --- 0.01330 0.01632 0.01665 0.01692 0.01815 Eigenvalues --- 0.01899 0.01919 0.02003 0.02079 0.02097 Eigenvalues --- 0.02128 0.02148 0.02155 0.02185 0.02198 Eigenvalues --- 0.02207 0.02246 0.02288 0.02383 0.02462 Eigenvalues --- 0.02531 0.02545 0.02627 0.02653 0.03285 Eigenvalues --- 0.03400 0.03647 0.04557 0.05100 0.05795 Eigenvalues --- 0.05937 0.06146 0.06446 0.07103 0.07586 Eigenvalues --- 0.08299 0.08957 0.09222 0.10328 0.12317 Eigenvalues --- 0.13311 0.14475 0.15356 0.15822 0.15941 Eigenvalues --- 0.16004 0.16013 0.16028 0.16038 0.16148 Eigenvalues --- 0.16195 0.17297 0.18345 0.20443 0.21611 Eigenvalues --- 0.22004 0.22335 0.22657 0.22948 0.23765 Eigenvalues --- 0.23851 0.24268 0.24521 0.24705 0.25017 Eigenvalues --- 0.25150 0.25665 0.25954 0.27379 0.28740 Eigenvalues --- 0.29212 0.29818 0.30638 0.31414 0.32447 Eigenvalues --- 0.33275 0.33497 0.34245 0.34635 0.34912 Eigenvalues --- 0.35114 0.35227 0.35326 0.35393 0.35441 Eigenvalues --- 0.35458 0.35545 0.35651 0.35916 0.35924 Eigenvalues --- 0.36093 0.36882 0.37851 0.40038 0.42350 Eigenvalues --- 0.42507 0.42589 0.45775 0.46112 0.46222 Eigenvalues --- 0.46769 0.47960 0.48553 0.48867 0.49736 Eigenvalues --- 0.50992 0.51685 0.52231 0.52494 0.53840 Eigenvalues --- 0.55044 0.56027 0.57025 0.59554 0.61266 Eigenvalues --- 0.64390 0.67271 1.29705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.88147227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41887 0.58113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 -0.00000 0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 0.00000 -0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 -0.00000 0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 -0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 0.00000 2.06702 R21 2.93485 0.00000 -0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 0.00000 -0.00000 0.00000 2.78357 R23 2.80729 0.00000 -0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 -0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 0.00000 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0.00000 2.62169 D73 2.71971 0.00000 -0.00000 -0.00000 -0.00000 2.71971 D74 -0.25449 -0.00000 -0.00000 0.00000 -0.00000 -0.25449 D75 -0.14573 0.00000 -0.00000 0.00000 -0.00000 -0.14573 D76 2.98316 -0.00000 -0.00000 -0.00000 -0.00000 2.98316 D77 1.17052 0.00000 -0.00000 0.00000 -0.00000 1.17052 D78 -1.98378 0.00000 -0.00000 0.00000 -0.00000 -1.98378 D79 -2.75771 0.00000 -0.00000 0.00000 -0.00000 -2.75771 D80 0.37118 0.00000 -0.00000 0.00000 -0.00000 0.37118 D81 0.01200 -0.00000 -0.00000 0.00000 0.00000 0.01200 D82 -3.13796 -0.00000 -0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 0.00000 0.00000 -0.00000 0.00000 -3.12438 D84 0.00885 0.00000 0.00000 -0.00000 0.00000 0.00885 D85 -3.00622 0.00000 0.00001 0.00000 0.00001 -3.00621 D86 0.13605 0.00000 0.00001 0.00000 0.00001 0.13606 D87 0.14409 0.00000 0.00001 0.00000 0.00001 0.14410 D88 -2.99682 0.00000 0.00001 0.00000 0.00001 -2.99682 D89 -3.13338 -0.00000 0.00000 -0.00000 0.00000 -3.13338 D90 0.01860 0.00000 0.00000 0.00000 0.00000 0.01860 D91 0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13487 -0.00000 -0.00000 0.00000 -0.00000 3.13487 D94 -0.00555 0.00000 -0.00000 0.00000 -0.00000 -0.00555 D95 -0.00606 -0.00000 -0.00000 -0.00000 -0.00000 -0.00606 D96 3.13671 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12748 0.00000 -0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 -0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13941 D112 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.452229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578299 5.333684 7.261291 2 9 0 -1.127513 7.968471 3.817395 3 9 0 3.875587 9.622279 3.827621 4 8 0 3.099142 5.642121 4.899178 5 1 0 3.278946 5.389134 3.971797 6 7 0 5.299224 7.394278 0.962008 7 7 0 4.424368 5.993427 2.492943 8 7 0 4.969130 7.070859 3.098487 9 7 0 2.035433 7.549766 8.474668 10 7 0 -0.329098 9.373849 15.482051 11 6 0 4.644349 6.235762 1.212881 12 6 0 5.481520 7.894419 2.169885 13 6 0 4.924530 7.192393 4.546631 14 6 0 3.516937 6.947936 5.055011 15 6 0 2.405365 8.022707 4.909233 16 6 0 1.045693 7.535080 4.562271 17 6 0 0.101549 8.395035 4.137203 18 6 0 0.338439 9.827064 4.264429 19 6 0 1.627533 10.192317 4.201381 20 6 0 2.655293 9.363443 4.345395 21 6 0 3.040035 7.600901 6.286246 22 6 0 2.257425 6.937836 7.349617 23 6 0 0.953159 5.546249 8.843931 24 6 0 1.296770 6.773817 9.340233 25 6 0 0.946968 7.315624 10.666764 26 6 0 0.339333 6.516324 11.643399 27 6 0 0.007458 7.041398 12.882032 28 6 0 0.286489 8.384013 13.162367 29 6 0 0.898627 9.190813 12.197717 30 6 0 1.225206 8.656079 10.960497 31 6 0 -0.054506 8.932868 14.447546 32 1 0 4.320342 5.552482 0.441557 33 1 0 5.958839 8.830782 2.419608 34 1 0 0.815531 6.482164 4.667140 35 1 0 -0.478134 10.462002 4.602255 36 1 0 3.661858 8.394633 6.688464 37 1 0 0.371189 4.766014 9.311836 38 1 0 0.130391 5.471071 11.442047 39 1 0 -0.461820 6.420060 13.636429 40 1 0 1.113037 10.229619 12.422665 41 1 0 1.699463 9.270414 10.204405 42 1 0 5.293348 8.179780 4.814271 43 1 0 5.569265 6.427035 4.988210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111158 0.000000 3 F 5.954802 5.269364 0.000000 4 O 2.826247 4.944368 4.194373 0.000000 5 H 3.703518 5.108199 4.277416 0.977941 0.000000 6 N 7.600809 7.055911 3.899035 4.838566 4.142578 7 N 5.592183 6.039731 3.905265 2.769406 1.965749 8 N 5.643089 6.204160 2.870056 2.963214 2.539211 9 N 2.567542 5.645328 5.410778 4.189834 5.146893 10 N 9.356388 11.776110 12.392209 11.733534 12.703617 11 C 6.840882 6.565072 4.346994 4.040898 3.192604 12 C 6.907598 6.811688 2.883160 4.265866 3.791394 13 C 4.692700 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913665 2.964326 1.379851 1.913075 15 C 3.667023 3.698146 2.426946 2.479640 2.928760 16 C 3.523425 2.337839 3.592271 2.813086 3.152961 17 C 4.616555 1.339712 3.980619 4.140616 4.377059 18 C 5.541561 2.408988 3.569895 5.053528 5.331739 19 C 5.742106 3.561350 2.349125 4.832892 5.084333 20 C 5.089334 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857858 3.290737 2.400889 3.210244 22 C 1.744223 4.999661 4.714779 2.896898 3.853784 23 C 1.714857 5.955033 7.093516 4.491715 5.401079 24 C 2.544650 6.148666 6.719593 4.924657 5.887825 25 C 3.990478 7.186344 7.789181 6.379460 7.346569 26 C 4.704950 8.093622 9.123510 7.339298 8.292489 27 C 6.080835 9.182335 10.178690 8.674240 9.634568 28 C 6.767273 9.460475 10.077322 9.149278 10.118829 29 C 6.301405 8.707995 8.894209 8.408576 9.369336 30 C 4.984687 7.551954 7.670462 7.023900 7.983277 31 C 8.201369 10.727606 11.344767 10.580446 11.550380 32 H 7.353600 6.849263 5.312860 4.622743 3.684261 33 H 7.406802 7.274185 2.636078 4.949111 4.629909 34 H 2.937760 2.589710 4.464198 2.444257 2.783277 35 H 6.131805 2.693584 4.501120 6.009686 6.344062 36 H 3.746833 5.600243 3.120451 3.330843 4.069389 37 H 2.446242 6.533814 8.120389 5.261258 6.112229 38 H 4.426515 8.121247 9.446614 7.186924 8.107081 39 H 6.781201 9.962638 11.192856 9.467059 10.414474 40 H 7.129266 9.175159 9.048499 9.032863 9.976906 41 H 4.916752 7.104981 6.747051 6.577921 7.510294 42 H 5.281075 6.501221 2.250406 3.355811 3.543344 43 H 4.721242 6.970916 3.798038 2.593362 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143228 0.000000 10 N 15.698037 14.238667 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433469 12 C 1.319978 2.199025 1.342794 7.193371 14.600197 13 C 3.609803 2.430086 1.453920 4.889178 12.326507 14 C 4.486474 2.880749 2.439665 3.775063 11.375421 15 C 4.934564 3.746039 3.279894 3.615639 11.003970 16 C 5.574428 4.251383 4.213256 4.035672 11.158527 17 C 6.172455 5.211341 5.150312 4.823690 11.395135 18 C 6.436910 5.876202 5.513564 5.078581 11.246603 19 C 5.639493 5.326512 4.703844 5.040876 11.478319 20 C 4.723906 4.232991 3.487773 4.552422 11.529606 21 C 5.787412 4.346205 3.763531 2.408533 9.952750 22 C 7.089600 5.401374 5.044121 1.299799 8.874725 23 C 9.188482 7.251504 7.173743 2.306892 7.769128 24 C 9.305873 7.568108 7.248025 1.377289 6.864805 25 C 10.636287 8.980639 8.574178 2.458631 5.389956 26 C 11.809464 10.034530 9.734375 3.739735 4.831925 27 C 13.046620 11.337571 10.969814 4.878113 3.509088 28 C 13.227088 11.690747 11.177352 5.072406 2.596084 29 C 12.199752 10.809106 10.191133 4.224507 3.511077 30 C 10.870122 9.435244 8.851051 2.838969 4.834822 31 C 14.590731 13.100121 12.550106 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199895 33 H 2.150171 3.226541 2.130195 7.327882 14.507256 34 H 5.887568 4.241427 4.478797 4.138260 11.253191 35 H 7.486000 6.960739 6.590437 5.458454 10.935093 36 H 6.039369 4.893834 4.043424 2.559215 9.706378 37 H 10.045543 8.026961 8.065921 3.349602 7.732664 38 H 11.842584 9.939697 9.776898 4.093349 5.635995 39 H 13.956349 12.175145 11.872952 5.844339 3.485513 40 H 12.526372 11.292016 10.572962 4.859950 3.488831 41 H 10.094557 8.810812 8.125444 2.462823 5.655025 42 H 3.931536 3.305122 2.068511 4.940590 12.117724 43 H 4.149552 2.779418 2.084640 5.089585 12.393349 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676455 4.121069 2.677142 1.553053 0.000000 16 C 5.084975 5.052643 3.893977 2.587388 1.485555 17 C 5.818174 5.750221 4.987496 3.821170 2.458094 18 C 6.383593 5.879924 5.296542 4.360877 2.818451 19 C 5.804020 4.925498 4.470898 3.850265 2.411076 20 C 4.852976 3.857257 3.146965 2.660951 1.475788 21 C 5.493310 4.794938 2.597010 1.473003 1.573814 22 C 6.621921 6.175716 3.877497 2.617573 2.674754 23 C 8.504894 8.400169 6.078516 4.784725 4.870687 24 C 8.806227 8.377456 6.026149 4.829346 4.735237 25 C 10.208459 9.648529 7.300151 6.183179 5.981309 26 C 11.287497 10.866863 8.476156 7.327367 7.203241 27 C 12.582483 12.059979 9.678807 8.578311 8.383225 28 C 12.899463 12.168102 9.857094 8.844622 8.528447 29 C 11.976201 11.101394 8.873595 7.931222 7.533707 30 C 10.609641 9.796489 7.547519 6.560834 6.197720 31 C 14.300699 13.508032 11.218207 10.242796 9.892360 32 H 1.080182 3.133707 4.461612 4.886380 5.452456 33 H 3.149318 1.080264 2.877210 4.056273 4.413433 34 H 5.162603 5.477427 4.171669 2.768570 2.226983 35 H 7.455789 6.930107 6.315237 5.339873 3.789323 36 H 5.967246 4.896829 2.761733 2.186802 2.209698 37 H 9.274326 9.322546 7.023347 5.725126 5.841818 38 H 11.206980 10.976347 8.572834 7.378621 7.373196 39 H 13.433223 12.999179 10.594041 9.473642 9.324869 40 H 12.412910 11.386672 9.261973 8.416086 7.936765 41 H 9.936245 8.986146 6.835908 5.934086 5.485793 42 H 4.143720 2.666386 1.087470 2.175094 2.893810 43 H 3.891678 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364172 1.328181 0.000000 21 C 2.637010 3.726087 4.042545 3.613483 2.649808 22 C 3.097466 4.134106 4.642040 4.571630 3.881652 23 C 4.721930 5.567234 6.298817 6.602575 6.140444 24 C 4.844738 5.579285 6.000376 6.180886 5.787932 25 C 6.109235 6.671958 6.904169 7.109129 6.860878 26 C 7.188824 7.741387 8.087658 8.399763 8.168882 27 C 8.398814 8.849475 9.062703 9.375854 9.234560 28 C 8.675180 9.027065 9.014345 9.239461 9.182022 29 C 7.814290 8.138826 7.978452 8.091706 8.048270 30 C 6.498166 6.920122 6.855283 6.943165 6.804785 31 C 10.044049 10.325541 10.229853 10.459415 10.468136 32 H 5.624438 6.287775 6.981544 6.550998 5.704013 33 H 5.514422 6.119465 5.998736 4.877367 3.860803 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355791 3.681810 2.727955 37 H 5.539048 6.326083 7.147841 7.559095 7.142760 38 H 7.240804 7.868364 8.398582 8.772619 8.478689 39 H 9.265863 9.718704 10.004124 10.373787 10.232459 40 H 8.309686 8.546209 8.204808 8.237452 8.268683 41 H 5.939064 6.334868 6.119278 6.073827 5.937194 42 H 4.303687 5.240184 5.250428 4.226599 2.929204 43 H 4.676739 5.873087 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540363 1.474992 0.000000 26 C 6.096654 4.721580 3.025699 2.507501 1.400684 27 C 7.281069 5.973331 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210206 4.268736 2.793873 29 C 6.485287 5.516005 4.953151 3.763722 2.421258 30 C 5.124025 4.129926 3.771592 2.484610 1.400184 31 C 8.829334 7.726951 6.624582 5.707197 4.232345 32 H 6.324207 7.341398 9.051952 9.477346 10.910691 33 H 4.998291 6.448930 8.781623 8.594245 9.768835 34 H 2.970100 3.079347 4.282576 4.706851 6.058665 35 H 4.837276 5.239373 6.648687 6.261105 6.979176 36 H 1.085567 2.128806 4.482898 3.905453 4.935763 37 H 4.930874 3.482096 1.079996 2.211058 2.944123 38 H 6.291621 4.839799 2.726318 2.734083 2.161073 39 H 8.226942 6.869235 5.072845 4.655651 3.406704 40 H 6.948318 6.154777 5.896343 4.634406 3.406191 41 H 4.465017 3.728546 4.034509 2.672443 2.145048 42 H 2.753041 4.145749 6.481580 6.199492 7.340944 43 H 3.075689 4.099445 6.078717 6.108566 7.375717 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250783 13.642161 12.773131 11.395625 33 H 11.045990 12.168942 12.156564 11.015751 9.766503 34 H 6.992576 8.273462 8.721571 8.003329 6.670838 35 H 8.112604 8.971680 8.841845 7.823199 6.825685 36 H 6.254487 7.317525 7.301004 6.214597 4.925027 37 H 2.915611 4.249232 5.284287 5.308988 4.310456 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599206 9.712122 9.736584 8.651649 7.385983 43 H 8.464733 9.675927 9.927454 9.023875 7.714123 31 32 33 34 35 31 C 0.000000 32 H 15.057690 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120240 5.568084 6.084491 0.000000 35 H 9.972336 8.027463 6.989953 4.185319 0.000000 36 H 8.620001 6.894583 4.867184 3.980561 5.076004 37 H 6.627172 9.741467 9.759456 4.971499 7.439475 38 H 4.588164 11.771708 11.254460 6.884119 8.488961 39 H 2.671707 14.061523 13.147377 9.060002 9.897165 40 H 2.672988 13.255541 11.202665 8.618591 7.984025 41 H 4.603759 10.770572 8.884741 6.262346 6.127471 42 H 11.043853 5.193271 2.569259 4.791075 6.209951 43 H 11.286499 4.795487 3.539418 4.764883 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604168 2.256743 0.000000 39 H 8.317324 4.704453 2.463048 0.000000 40 H 6.537945 6.330765 4.956914 4.297225 0.000000 41 H 4.120659 4.780231 4.292873 4.957263 2.486895 42 H 2.494097 7.490630 8.827268 10.679375 8.919894 43 H 3.224982 6.962236 8.493953 10.543517 9.465133 41 42 43 41 H 0.000000 42 H 6.569554 0.000000 43 H 7.090054 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344437820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3237. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2626 645. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3237. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3294 1791. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001885 -0.000000447 0.000000209 2 9 -0.000000689 -0.000002770 0.000000382 3 9 -0.000001988 0.000001271 -0.000000311 4 8 0.000001347 0.000000706 -0.000000040 5 1 0.000001435 0.000000770 -0.000000061 6 7 -0.000000578 0.000002299 -0.000000351 7 7 0.000000713 0.000001635 -0.000000234 8 7 0.000000033 0.000002058 -0.000000322 9 7 0.000000156 0.000000030 -0.000000057 10 7 -0.000000413 -0.000001625 0.000000248 11 6 0.000000360 0.000001736 -0.000000206 12 6 -0.000000827 0.000002498 -0.000000437 13 6 0.000000014 0.000002128 -0.000000316 14 6 0.000000229 0.000000936 -0.000000181 15 6 -0.000000537 0.000000207 -0.000000042 16 6 -0.000000258 -0.000001021 0.000000162 17 6 -0.000000935 -0.000001833 0.000000243 18 6 -0.000002114 -0.000001515 0.000000107 19 6 -0.000002415 -0.000000631 -0.000000005 20 6 -0.000001855 0.000000257 -0.000000149 21 6 -0.000000048 0.000000708 -0.000000121 22 6 0.000000574 0.000000039 -0.000000007 23 6 0.000001909 -0.000000915 0.000000199 24 6 0.000000934 -0.000000631 0.000000214 25 6 0.000000711 -0.000000817 0.000000118 26 6 0.000001330 -0.000001254 0.000000380 27 6 0.000001183 -0.000001228 0.000000331 28 6 0.000000073 -0.000001166 0.000000327 29 6 -0.000000735 -0.000000959 0.000000289 30 6 -0.000000293 -0.000000489 0.000000181 31 6 -0.000000033 -0.000001656 -0.000000196 32 1 0.000000847 0.000001464 -0.000000170 33 1 -0.000001532 0.000002849 -0.000000519 34 1 0.000000626 -0.000001141 0.000000215 35 1 -0.000002605 -0.000002240 0.000000182 36 1 -0.000000671 0.000001166 -0.000000206 37 1 0.000002577 -0.000001354 0.000000346 38 1 0.000002216 -0.000001449 0.000000314 39 1 0.000001762 -0.000001809 0.000000292 40 1 -0.000001428 -0.000000663 -0.000000021 41 1 -0.000000925 -0.000000244 -0.000000024 42 1 -0.000000743 0.000002425 -0.000000406 43 1 0.000000710 0.000002672 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002849 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000062 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 78 112 DE= -2.36D-11 DEPred=-5.45D-12 R= 4.34D+00 Trust test= 4.34D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00191 0.00241 0.00307 0.00851 0.01043 Eigenvalues --- 0.01334 0.01634 0.01673 0.01694 0.01816 Eigenvalues --- 0.01901 0.01920 0.02003 0.02079 0.02096 Eigenvalues --- 0.02128 0.02148 0.02156 0.02186 0.02197 Eigenvalues --- 0.02207 0.02244 0.02285 0.02380 0.02468 Eigenvalues --- 0.02530 0.02546 0.02627 0.02651 0.03292 Eigenvalues --- 0.03420 0.03656 0.04639 0.05081 0.05799 Eigenvalues --- 0.05921 0.06124 0.06379 0.07117 0.07495 Eigenvalues --- 0.08307 0.08890 0.09222 0.10342 0.12305 Eigenvalues --- 0.13285 0.14431 0.15313 0.15823 0.15942 Eigenvalues --- 0.16004 0.16013 0.16026 0.16034 0.16148 Eigenvalues --- 0.16193 0.17245 0.18310 0.20425 0.21577 Eigenvalues --- 0.21999 0.22331 0.22625 0.22964 0.23776 Eigenvalues --- 0.23821 0.24255 0.24517 0.24674 0.25014 Eigenvalues --- 0.25139 0.25677 0.25953 0.27263 0.28711 Eigenvalues --- 0.29100 0.29856 0.30497 0.31439 0.32539 Eigenvalues --- 0.33275 0.33492 0.34260 0.34638 0.34914 Eigenvalues --- 0.35110 0.35227 0.35318 0.35392 0.35441 Eigenvalues --- 0.35458 0.35540 0.35647 0.35912 0.35920 Eigenvalues --- 0.36087 0.36863 0.37748 0.40192 0.42403 Eigenvalues --- 0.42504 0.42685 0.45754 0.46023 0.46114 Eigenvalues --- 0.46686 0.47914 0.48514 0.48896 0.49583 Eigenvalues --- 0.50938 0.51585 0.51955 0.52461 0.53843 Eigenvalues --- 0.55030 0.55944 0.56979 0.59514 0.61258 Eigenvalues --- 0.64384 0.67287 1.29736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-7.46575109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34705 0.65295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 -0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 -0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 -0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58506 0.00000 -0.00000 0.00000 -0.00000 2.58506 R35 2.04090 0.00000 -0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 0.00000 -0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 -0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04755 0.00000 -0.00000 0.00000 -0.00000 2.04755 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 -0.00000 -0.00000 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D55 -2.44255 -0.00000 -0.00000 -0.00000 -0.00000 -2.44255 D56 0.53889 -0.00000 -0.00000 0.00000 0.00000 0.53889 D57 1.27786 0.00000 -0.00000 0.00000 0.00000 1.27786 D58 -2.02389 0.00000 -0.00000 0.00000 0.00000 -2.02388 D59 -0.19088 -0.00000 -0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 -0.00000 -0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 -0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 0.00000 -0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51687 -0.00000 0.00000 -0.00000 0.00000 0.51687 D70 -2.40517 -0.00000 0.00000 -0.00000 0.00000 -2.40517 D71 -0.28359 0.00000 -0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 -0.00000 0.00000 0.00000 2.62169 D73 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0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 -0.00000 -0.00000 -3.12367 D93 3.13487 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D94 -0.00555 -0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00606 0.00000 0.00000 -0.00000 0.00000 -0.00606 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00000 0.00000 3.12748 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 -0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 -0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D111 -3.13941 -0.00000 -0.00000 0.00000 0.00000 -3.13941 D112 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.953045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578310 5.333677 7.261295 2 9 0 -1.127514 7.968471 3.817410 3 9 0 3.875586 9.622278 3.827622 4 8 0 3.099145 5.642118 4.899176 5 1 0 3.278943 5.389135 3.971792 6 7 0 5.299222 7.394282 0.962004 7 7 0 4.424359 5.993433 2.492936 8 7 0 4.969128 7.070860 3.098482 9 7 0 2.035436 7.549763 8.474667 10 7 0 -0.329111 9.373859 15.482041 11 6 0 4.644341 6.235769 1.212875 12 6 0 5.481522 7.894420 2.169883 13 6 0 4.924532 7.192391 4.546627 14 6 0 3.516939 6.947933 5.055010 15 6 0 2.405368 8.022704 4.909236 16 6 0 1.045694 7.535078 4.562277 17 6 0 0.101549 8.395034 4.137215 18 6 0 0.338440 9.827063 4.264442 19 6 0 1.627533 10.192316 4.201391 20 6 0 2.655294 9.363441 4.345399 21 6 0 3.040040 7.600896 6.286247 22 6 0 2.257431 6.937831 7.349619 23 6 0 0.953168 5.546244 8.843934 24 6 0 1.296774 6.773814 9.340234 25 6 0 0.946969 7.315623 10.666763 26 6 0 0.339329 6.516326 11.643397 27 6 0 0.007451 7.041402 12.882028 28 6 0 0.286483 8.384018 13.162362 29 6 0 0.898626 9.190815 12.197713 30 6 0 1.225208 8.656078 10.960495 31 6 0 -0.054516 8.932875 14.447539 32 1 0 4.320329 5.552493 0.441550 33 1 0 5.958847 8.830779 2.419607 34 1 0 0.815532 6.482162 4.667147 35 1 0 -0.478132 10.462000 4.602272 36 1 0 3.661865 8.394628 6.688465 37 1 0 0.371201 4.766008 9.311840 38 1 0 0.130385 5.471073 11.442046 39 1 0 -0.461831 6.420067 13.636425 40 1 0 1.113036 10.229621 12.422660 41 1 0 1.699468 9.270412 10.204403 42 1 0 5.293350 8.179778 4.814268 43 1 0 5.569267 6.427033 4.988203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111161 0.000000 3 F 5.954803 5.269364 0.000000 4 O 2.826248 4.944369 4.194373 0.000000 5 H 3.703520 5.108197 4.277414 0.977941 0.000000 6 N 7.600812 7.055918 3.899034 4.838568 4.142580 7 N 5.592183 6.039727 3.905260 2.769405 1.965748 8 N 5.643090 6.204161 2.870054 2.963214 2.539212 9 N 2.567542 5.645318 5.410777 4.189836 5.146893 10 N 9.356388 11.776085 12.392202 11.733536 12.703619 11 C 6.840884 6.565071 4.346990 4.040899 3.192604 12 C 6.907600 6.811695 2.883162 4.265868 3.791396 13 C 4.692700 6.145024 2.742554 2.420677 2.508014 14 C 3.351387 4.913665 2.964327 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928758 16 C 3.523427 2.337839 3.592271 2.813087 3.152959 17 C 4.616557 1.339712 3.980620 4.140617 4.377057 18 C 5.541563 2.408988 3.569895 5.053528 5.331736 19 C 5.742108 3.561350 2.349125 4.832892 5.084331 20 C 5.089336 4.066245 1.350631 3.788392 4.040251 21 C 2.868389 4.857857 3.290738 2.400890 3.210244 22 C 1.744223 4.999657 4.714779 2.896899 3.853785 23 C 1.714857 5.955028 7.093516 4.491717 5.401081 24 C 2.544650 6.148655 6.719592 4.924660 5.887826 25 C 3.990478 7.186329 7.789179 6.379463 7.346570 26 C 4.704950 8.093605 9.123508 7.339302 8.292492 27 C 6.080836 9.182315 10.178687 8.674243 9.634571 28 C 6.767273 9.460454 10.077318 9.149280 10.118830 29 C 6.301405 8.707976 8.894205 8.408578 9.369336 30 C 4.984687 7.551938 7.670458 7.023901 7.983277 31 C 8.201368 10.727583 11.344761 10.580449 11.550382 32 H 7.353602 6.849261 5.312855 4.622743 3.684261 33 H 7.406805 7.274197 2.636086 4.949113 4.629911 34 H 2.937763 2.589710 4.464198 2.444258 2.783275 35 H 6.131807 2.693584 4.501120 6.009686 6.344059 36 H 3.746832 5.600242 3.120452 3.330844 4.069390 37 H 2.446242 6.533811 8.120390 5.261260 6.112231 38 H 4.426516 8.121231 9.446613 7.186929 8.107085 39 H 6.781202 9.962617 11.192853 9.467063 10.414477 40 H 7.129266 9.175140 9.048493 9.032864 9.976905 41 H 4.916751 7.104967 6.747047 6.577921 7.510293 42 H 5.281075 6.501221 2.250407 3.355811 3.543345 43 H 4.721241 6.970916 3.798038 2.593361 2.712178 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192471 6.626479 6.143229 0.000000 10 N 15.698036 14.238666 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193373 14.600198 13 C 3.609803 2.430087 1.453920 4.889180 12.326510 14 C 4.486475 2.880747 2.439665 3.775064 11.375421 15 C 4.934566 3.746034 3.279893 3.615636 11.003963 16 C 5.574432 4.251378 4.213256 4.035666 11.158514 17 C 6.172460 5.211336 5.150313 4.823680 11.395115 18 C 6.436915 5.876196 5.513564 5.078572 11.246580 19 C 5.639496 5.326506 4.703844 5.040869 11.478301 20 C 4.723907 4.232985 3.487772 4.552418 11.529596 21 C 5.787413 4.346203 3.763530 2.408533 9.952749 22 C 7.089602 5.401372 5.044121 1.299799 8.874724 23 C 9.188484 7.251504 7.173744 2.306892 7.769128 24 C 9.305875 7.568108 7.248026 1.377289 6.864804 25 C 10.636289 8.980638 8.574179 2.458631 5.389956 26 C 11.809467 10.034531 9.734378 3.739736 4.831925 27 C 13.046622 11.337572 10.969816 4.878113 3.509088 28 C 13.227088 11.690747 11.177353 5.072406 2.596084 29 C 12.199751 10.809104 10.191133 4.224507 3.511076 30 C 10.870121 9.435242 8.851050 2.838968 4.834821 31 C 14.590731 13.100120 12.550107 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199892 33 H 2.150171 3.226541 2.130195 7.327886 14.507258 34 H 5.887573 4.241423 4.478798 4.138254 11.253180 35 H 7.486004 6.960733 6.590437 5.458443 10.935065 36 H 6.039369 4.893832 4.043423 2.559216 9.706378 37 H 10.045546 8.026962 8.065922 3.349602 7.732665 38 H 11.842588 9.939700 9.776902 4.093350 5.635995 39 H 13.956352 12.175147 11.872956 5.844339 3.485514 40 H 12.526369 11.292013 10.572961 4.859949 3.488830 41 H 10.094555 8.810808 8.125442 2.462822 5.655024 42 H 3.931536 3.305122 2.068511 4.940592 12.117726 43 H 4.149551 2.779421 2.084640 5.089590 12.393357 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066966 3.616543 1.516420 0.000000 15 C 4.676453 4.121072 2.677142 1.553053 0.000000 16 C 5.084973 5.052648 3.893977 2.587388 1.485555 17 C 5.818173 5.750228 4.987497 3.821170 2.458094 18 C 6.383591 5.879931 5.296542 4.360877 2.818450 19 C 5.804017 4.925503 4.470898 3.850265 2.411076 20 C 4.852972 3.857261 3.146965 2.660951 1.475788 21 C 5.493309 4.794939 2.597010 1.473003 1.573814 22 C 6.621922 6.175718 3.877497 2.617573 2.674753 23 C 8.504896 8.400171 6.078517 4.784725 4.870687 24 C 8.806228 8.377459 6.026151 4.829347 4.735235 25 C 10.208459 9.648531 7.300154 6.183180 5.981305 26 C 11.287499 10.866866 8.476160 7.327369 7.203237 27 C 12.582484 12.059981 9.678811 8.578313 8.383220 28 C 12.899462 12.168104 9.857097 8.844622 8.528442 29 C 11.976198 11.101394 8.873597 7.931222 7.533701 30 C 10.609639 9.796489 7.547521 6.560834 6.197715 31 C 14.300697 13.508033 11.218210 10.242796 9.892354 32 H 1.080182 3.133708 4.461613 4.886379 5.452452 33 H 3.149318 1.080264 2.877210 4.056276 4.413439 34 H 5.162603 5.477432 4.171669 2.768570 2.226983 35 H 7.455787 6.930113 6.315236 5.339872 3.789323 36 H 5.967245 4.896830 2.761733 2.186802 2.209698 37 H 9.274328 9.322548 7.023348 5.725126 5.841818 38 H 11.206984 10.976352 8.572840 7.378624 7.373194 39 H 13.433225 12.999183 10.594046 9.473644 9.324865 40 H 12.412906 11.386671 9.261973 8.416085 7.936759 41 H 9.936242 8.986145 6.835907 5.934084 5.485788 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891679 3.178656 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637009 3.726086 4.042543 3.613483 2.649808 22 C 3.097464 4.134103 4.642037 4.571628 3.881651 23 C 4.721928 5.567231 6.298813 6.602572 6.140443 24 C 4.844732 5.579276 6.000367 6.180879 5.787929 25 C 6.109227 6.671946 6.904155 7.109119 6.860873 26 C 7.188815 7.741373 8.087643 8.399752 8.168876 27 C 8.398804 8.849459 9.062685 9.375841 9.234553 28 C 8.675169 9.027049 9.014326 9.239446 9.182014 29 C 7.814280 8.138810 7.978434 8.091692 8.048262 30 C 6.498158 6.920109 6.855267 6.943154 6.804778 31 C 10.044037 10.325522 10.229831 10.459399 10.468127 32 H 5.624435 6.287772 6.981539 6.550993 5.704008 33 H 5.514431 6.119476 5.998747 4.877377 3.860811 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330341 36 H 3.479058 4.380037 4.355790 3.681810 2.727956 37 H 5.539047 6.326080 7.147838 7.559093 7.142760 38 H 7.240796 7.868351 8.398568 8.772610 8.478685 39 H 9.265853 9.718687 10.004105 10.373774 10.232452 40 H 8.309676 8.546193 8.204790 8.237437 8.268674 41 H 5.939056 6.334856 6.119265 6.073816 5.937187 42 H 4.303687 5.240184 5.250428 4.226599 2.929204 43 H 4.676740 5.873087 6.280572 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096655 4.721580 3.025699 2.507501 1.400684 27 C 7.281069 5.973332 4.408638 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268736 2.793873 29 C 6.485286 5.516005 4.953151 3.763722 2.421258 30 C 5.124024 4.129926 3.771592 2.484610 1.400184 31 C 8.829333 7.726951 6.624582 5.707196 4.232345 32 H 6.324205 7.341398 9.051953 9.477346 10.910690 33 H 4.998294 6.448934 8.781627 8.594248 9.768838 34 H 2.970099 3.079344 4.282573 4.706846 6.058657 35 H 4.837274 5.239369 6.648682 6.261094 6.979159 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930874 3.482097 1.079996 2.211058 2.944123 38 H 6.291622 4.839800 2.726318 2.734084 2.161073 39 H 8.226942 6.869236 5.072845 4.655651 3.406703 40 H 6.948317 6.154776 5.896343 4.634406 3.406191 41 H 4.465016 3.728545 4.034510 2.672443 2.145048 42 H 2.753040 4.145749 6.481581 6.199494 7.340946 43 H 3.075689 4.099446 6.078719 6.108570 7.375722 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438472 2.456975 3.724753 32 H 11.927226 13.250783 13.642159 12.773128 11.395623 33 H 11.045994 12.168945 12.156566 11.015753 9.766505 34 H 6.992568 8.273453 8.721562 8.003320 6.670830 35 H 8.112585 8.971658 8.841821 7.823177 6.825667 36 H 6.254488 7.317526 7.301004 6.214597 4.925027 37 H 2.915611 4.249232 5.284287 5.308989 4.310457 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599209 9.712125 9.736586 8.651650 7.385983 43 H 8.464741 9.675936 9.927461 9.023881 7.714128 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447754 4.164686 0.000000 34 H 10.120229 5.568083 6.084498 0.000000 35 H 9.972309 8.027459 6.989964 4.185318 0.000000 36 H 8.620001 6.894581 4.867186 3.980560 5.076003 37 H 6.627172 9.741469 9.759459 4.971498 7.439471 38 H 4.588164 11.771711 11.254466 6.884112 8.488944 39 H 2.671707 14.061524 13.147381 9.059992 9.897142 40 H 2.672988 13.255536 11.202665 8.618581 7.984002 41 H 4.603758 10.770568 8.884742 6.262339 6.127455 42 H 11.043855 5.193271 2.569259 4.791075 6.209951 43 H 11.286506 4.795489 3.539414 4.764883 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604170 2.256742 0.000000 39 H 8.317326 4.704454 2.463048 0.000000 40 H 6.537945 6.330766 4.956913 4.297224 0.000000 41 H 4.120658 4.780232 4.292873 4.957262 2.486895 42 H 2.494097 7.490630 8.827272 10.679379 8.919894 43 H 3.224982 6.962237 8.493962 10.543526 9.465137 41 42 43 41 H 0.000000 42 H 6.569553 0.000000 43 H 7.090056 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253063 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4347158826 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1800. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2771 1326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1800. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2664 608. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001898 -0.000000479 0.000000172 2 9 -0.000000694 -0.000002776 0.000000380 3 9 -0.000002073 0.000001216 -0.000000298 4 8 0.000001272 0.000000710 -0.000000030 5 1 0.000001459 0.000000792 0.000000033 6 7 -0.000000578 0.000002314 -0.000000384 7 7 0.000000766 0.000001580 -0.000000188 8 7 0.000000035 0.000002116 -0.000000331 9 7 0.000000239 -0.000000021 -0.000000039 10 7 -0.000000357 -0.000001686 0.000000242 11 6 0.000000419 0.000001794 -0.000000228 12 6 -0.000000890 0.000002448 -0.000000447 13 6 0.000000010 0.000002152 -0.000000334 14 6 0.000000222 0.000000859 -0.000000202 15 6 -0.000000508 0.000000194 0.000000007 16 6 -0.000000292 -0.000001036 0.000000159 17 6 -0.000000977 -0.000001849 0.000000219 18 6 -0.000002158 -0.000001494 0.000000077 19 6 -0.000002415 -0.000000593 -0.000000017 20 6 -0.000001657 0.000000329 -0.000000160 21 6 -0.000000097 0.000000682 -0.000000077 22 6 0.000000532 0.000000110 0.000000066 23 6 0.000001874 -0.000000911 0.000000204 24 6 0.000000976 -0.000000587 0.000000125 25 6 0.000000680 -0.000000807 0.000000155 26 6 0.000001440 -0.000001302 0.000000245 27 6 0.000001146 -0.000001621 0.000000259 28 6 0.000000148 -0.000001289 0.000000142 29 6 -0.000000588 -0.000000702 -0.000000013 30 6 -0.000000348 -0.000000573 0.000000037 31 6 -0.000000264 -0.000001311 0.000000400 32 1 0.000000850 0.000001468 -0.000000164 33 1 -0.000001551 0.000002842 -0.000000519 34 1 0.000000633 -0.000001167 0.000000202 35 1 -0.000002613 -0.000002225 0.000000187 36 1 -0.000000677 0.000001171 -0.000000216 37 1 0.000002582 -0.000001339 0.000000332 38 1 0.000002257 -0.000001429 0.000000347 39 1 0.000001757 -0.000001838 0.000000397 40 1 -0.000001456 -0.000000589 0.000000027 41 1 -0.000000962 -0.000000241 -0.000000007 42 1 -0.000000738 0.000002426 -0.000000413 43 1 0.000000701 0.000002662 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002842 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000035 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 78 113 DE= -7.73D-12 DEPred=-4.95D-12 R= 1.56D+00 Trust test= 1.56D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00126 0.00259 0.00345 0.00855 0.01047 Eigenvalues --- 0.01329 0.01636 0.01677 0.01692 0.01816 Eigenvalues --- 0.01899 0.01924 0.02004 0.02079 0.02096 Eigenvalues --- 0.02128 0.02148 0.02156 0.02185 0.02197 Eigenvalues --- 0.02207 0.02244 0.02286 0.02381 0.02470 Eigenvalues --- 0.02532 0.02545 0.02627 0.02651 0.03298 Eigenvalues --- 0.03413 0.03626 0.04578 0.05100 0.05793 Eigenvalues --- 0.05920 0.06120 0.06372 0.07125 0.07505 Eigenvalues --- 0.08310 0.08877 0.09223 0.10317 0.12303 Eigenvalues --- 0.13308 0.14361 0.15314 0.15824 0.15948 Eigenvalues --- 0.16004 0.16013 0.16029 0.16036 0.16149 Eigenvalues --- 0.16192 0.17281 0.18315 0.20431 0.21609 Eigenvalues --- 0.22000 0.22307 0.22651 0.22963 0.23761 Eigenvalues --- 0.23827 0.24253 0.24519 0.24685 0.25016 Eigenvalues --- 0.25136 0.25661 0.25956 0.27301 0.28779 Eigenvalues --- 0.29185 0.29878 0.30582 0.31415 0.32605 Eigenvalues --- 0.33275 0.33496 0.34260 0.34647 0.34909 Eigenvalues --- 0.35108 0.35228 0.35321 0.35393 0.35441 Eigenvalues --- 0.35460 0.35539 0.35649 0.35913 0.35920 Eigenvalues --- 0.36090 0.36845 0.37797 0.40013 0.42341 Eigenvalues --- 0.42494 0.42636 0.45762 0.46112 0.46138 Eigenvalues --- 0.46725 0.47921 0.48546 0.48955 0.49645 Eigenvalues --- 0.50943 0.51606 0.52157 0.52456 0.53855 Eigenvalues --- 0.55043 0.55967 0.57019 0.59547 0.61216 Eigenvalues --- 0.64379 0.67256 1.29726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.25607773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97364 0.02636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 -0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 -0.00000 0.00000 0.00000 2.06702 R21 2.93485 -0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01860 D91 0.00753 -0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 0.00000 0.00000 -0.00000 -0.00000 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D94 -0.00555 0.00000 -0.00000 0.00000 0.00000 -0.00554 D95 -0.00606 0.00000 -0.00000 0.00000 0.00000 -0.00606 D96 3.13671 -0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12748 -0.00000 -0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 0.00000 -0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13941 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.281873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578304 5.333682 7.261293 2 9 0 -1.127513 7.968470 3.817393 3 9 0 3.875587 9.622279 3.827621 4 8 0 3.099142 5.642121 4.899178 5 1 0 3.278948 5.389134 3.971797 6 7 0 5.299220 7.394278 0.962008 7 7 0 4.424369 5.993425 2.492944 8 7 0 4.969130 7.070859 3.098487 9 7 0 2.035432 7.549767 8.474667 10 7 0 -0.329097 9.373848 15.482052 11 6 0 4.644348 6.235761 1.212882 12 6 0 5.481517 7.894420 2.169885 13 6 0 4.924530 7.192394 4.546631 14 6 0 3.516936 6.947936 5.055012 15 6 0 2.405365 8.022707 4.909233 16 6 0 1.045692 7.535080 4.562272 17 6 0 0.101549 8.395034 4.137202 18 6 0 0.338439 9.827064 4.264425 19 6 0 1.627532 10.192317 4.201379 20 6 0 2.655292 9.363443 4.345394 21 6 0 3.040035 7.600902 6.286246 22 6 0 2.257425 6.937836 7.349618 23 6 0 0.953163 5.546247 8.843932 24 6 0 1.296771 6.773817 9.340234 25 6 0 0.946968 7.315624 10.666764 26 6 0 0.339327 6.516326 11.643397 27 6 0 0.007453 7.041399 12.882030 28 6 0 0.286488 8.384013 13.162368 29 6 0 0.898632 9.190812 12.197719 30 6 0 1.225211 8.656077 10.960499 31 6 0 -0.054506 8.932867 14.447547 32 1 0 4.320342 5.552480 0.441559 33 1 0 5.958835 8.830784 2.419607 34 1 0 0.815531 6.482164 4.667143 35 1 0 -0.478136 10.462002 4.602248 36 1 0 3.661858 8.394634 6.688464 37 1 0 0.371197 4.766011 9.311839 38 1 0 0.130381 5.471074 11.442044 39 1 0 -0.461829 6.420063 13.636426 40 1 0 1.113046 10.229617 12.422669 41 1 0 1.699471 9.270412 10.204409 42 1 0 5.293347 8.179781 4.814271 43 1 0 5.569265 6.427037 4.988211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111163 0.000000 3 F 5.954802 5.269364 0.000000 4 O 2.826246 4.944367 4.194372 0.000000 5 H 3.703518 5.108200 4.277416 0.977941 0.000000 6 N 7.600807 7.055907 3.899034 4.838565 4.142576 7 N 5.592182 6.039732 3.905267 2.769405 1.965748 8 N 5.643087 6.204159 2.870056 2.963214 2.539210 9 N 2.567542 5.645328 5.410778 4.189834 5.146893 10 N 9.356388 11.776112 12.392209 11.733534 12.703618 11 C 6.840880 6.565070 4.346995 4.040897 3.192602 12 C 6.907596 6.811684 2.883158 4.265865 3.791393 13 C 4.692699 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667024 3.698146 2.426946 2.479641 2.928761 16 C 3.523428 2.337839 3.592271 2.813086 3.152963 17 C 4.616559 1.339712 3.980619 4.140616 4.377060 18 C 5.541567 2.408988 3.569895 5.053528 5.331740 19 C 5.742110 3.561350 2.349125 4.832892 5.084334 20 C 5.089336 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857859 3.290737 2.400889 3.210244 22 C 1.744223 4.999662 4.714779 2.896897 3.853785 23 C 1.714856 5.955037 7.093516 4.491714 5.401079 24 C 2.544650 6.148667 6.719593 4.924657 5.887825 25 C 3.990478 7.186346 7.789181 6.379460 7.346569 26 C 4.704950 8.093620 9.123510 7.339298 8.292489 27 C 6.080835 9.182333 10.178690 8.674240 9.634568 28 C 6.767274 9.460477 10.077322 9.149278 10.118829 29 C 6.301405 8.707999 8.894210 8.408576 9.369336 30 C 4.984688 7.551959 7.670462 7.023899 7.983277 31 C 8.201369 10.727608 11.344767 10.580446 11.550380 32 H 7.353598 6.849261 5.312861 4.622741 3.684259 33 H 7.406800 7.274181 2.636075 4.949110 4.629908 34 H 2.937762 2.589710 4.464198 2.444257 2.783279 35 H 6.131812 2.693583 4.501120 6.009686 6.344063 36 H 3.746832 5.600245 3.120451 3.330843 4.069389 37 H 2.446242 6.533820 8.120390 5.261257 6.112229 38 H 4.426515 8.121242 9.446614 7.186925 8.107082 39 H 6.781201 9.962635 11.192856 9.467059 10.414474 40 H 7.129267 9.175165 9.048499 9.032862 9.976905 41 H 4.916752 7.104988 6.747052 6.577920 7.510294 42 H 5.281074 6.501220 2.250405 3.355811 3.543343 43 H 4.721239 6.970915 3.798037 2.593362 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143228 0.000000 10 N 15.698036 14.238667 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433469 12 C 1.319978 2.199025 1.342794 7.193370 14.600197 13 C 3.609803 2.430086 1.453920 4.889179 12.326506 14 C 4.486473 2.880749 2.439665 3.775063 11.375421 15 C 4.934563 3.746040 3.279895 3.615638 11.003970 16 C 5.574426 4.251385 4.213257 4.035671 11.158527 17 C 6.172451 5.211341 5.150312 4.823690 11.395138 18 C 6.436906 5.876203 5.513564 5.078583 11.246607 19 C 5.639490 5.326513 4.703844 5.040878 11.478322 20 C 4.723904 4.232992 3.487774 4.552422 11.529607 21 C 5.787411 4.346205 3.763531 2.408533 9.952750 22 C 7.089599 5.401373 5.044120 1.299799 8.874725 23 C 9.188480 7.251502 7.173742 2.306892 7.769128 24 C 9.305871 7.568108 7.248025 1.377289 6.864805 25 C 10.636286 8.980638 8.574178 2.458631 5.389956 26 C 11.809463 10.034530 9.734376 3.739736 4.831925 27 C 13.046619 11.337571 10.969814 4.878113 3.509088 28 C 13.227087 11.690747 11.177352 5.072406 2.596084 29 C 12.199751 10.809106 10.191133 4.224507 3.511077 30 C 10.870121 9.435244 8.851050 2.838969 4.834822 31 C 14.590730 13.100121 12.550106 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199894 33 H 2.150171 3.226541 2.130195 7.327882 14.507256 34 H 5.887567 4.241429 4.478798 4.138258 11.253190 35 H 7.485995 6.960739 6.590437 5.458458 10.935101 36 H 6.039368 4.893834 4.043424 2.559215 9.706378 37 H 10.045540 8.026959 8.065920 3.349602 7.732665 38 H 11.842583 9.939697 9.776899 4.093350 5.635995 39 H 13.956349 12.175145 11.872953 5.844339 3.485513 40 H 12.526371 11.292016 10.572961 4.859950 3.488831 41 H 10.094555 8.810811 8.125443 2.462822 5.655025 42 H 3.931537 3.305122 2.068512 4.940591 12.117724 43 H 4.149553 2.779417 2.084640 5.089585 12.393348 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676456 4.121068 2.677142 1.553054 0.000000 16 C 5.084974 5.052641 3.893977 2.587388 1.485555 17 C 5.818172 5.750218 4.987496 3.821170 2.458094 18 C 6.383591 5.879921 5.296542 4.360878 2.818451 19 C 5.804019 4.925495 4.470898 3.850266 2.411076 20 C 4.852976 3.857255 3.146965 2.660951 1.475788 21 C 5.493310 4.794937 2.597010 1.473003 1.573814 22 C 6.621920 6.175715 3.877496 2.617573 2.674754 23 C 8.504893 8.400167 6.078515 4.784724 4.870688 24 C 8.806226 8.377455 6.026148 4.829346 4.735237 25 C 10.208458 9.648528 7.300151 6.183179 5.981309 26 C 11.287496 10.866862 8.476157 7.327367 7.203240 27 C 12.582482 12.059979 9.678808 8.578312 8.383224 28 C 12.899463 12.168102 9.857094 8.844622 8.528447 29 C 11.976200 11.101393 8.873594 7.931222 7.533707 30 C 10.609641 9.796488 7.547518 6.560834 6.197721 31 C 14.300698 13.508031 11.218207 10.242796 9.892360 32 H 1.080182 3.133707 4.461612 4.886379 5.452456 33 H 3.149318 1.080264 2.877211 4.056272 4.413431 34 H 5.162603 5.477426 4.171669 2.768570 2.226983 35 H 7.455787 6.930103 6.315237 5.339874 3.789324 36 H 5.967245 4.896829 2.761733 2.186802 2.209698 37 H 9.274324 9.322544 7.023345 5.725125 5.841819 38 H 11.206980 10.976347 8.572836 7.378622 7.373195 39 H 13.433222 12.999179 10.594042 9.473642 9.324868 40 H 12.412909 11.386671 9.261971 8.416085 7.936766 41 H 9.936245 8.986145 6.835905 5.934085 5.485794 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891679 3.178659 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637010 3.726088 4.042546 3.613484 2.649809 22 C 3.097466 4.134107 4.642043 4.571632 3.881653 23 C 4.721931 5.567238 6.298822 6.602578 6.140446 24 C 4.844738 5.579286 6.000379 6.180888 5.787933 25 C 6.109234 6.671960 6.904172 7.109131 6.860879 26 C 7.188822 7.741386 8.087659 8.399763 8.168881 27 C 8.398812 8.849475 9.062704 9.375855 9.234560 28 C 8.675179 9.027067 9.014349 9.239463 9.182022 29 C 7.814291 8.138829 7.978458 8.091710 8.048271 30 C 6.498167 6.920126 6.855289 6.943170 6.804786 31 C 10.044049 10.325543 10.229857 10.459418 10.468137 32 H 5.624438 6.287774 6.981542 6.550997 5.704013 33 H 5.514420 6.119461 5.998731 4.877363 3.860800 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380039 4.355794 3.681812 2.727956 37 H 5.539050 6.326088 7.147847 7.559099 7.142762 38 H 7.240800 7.868360 8.398581 8.772618 8.478688 39 H 9.265860 9.718702 10.004124 10.373787 10.232459 40 H 8.309688 8.546215 8.204816 8.237457 8.268685 41 H 5.939067 6.334875 6.119288 6.073833 5.937196 42 H 4.303686 5.240184 5.250428 4.226599 2.929204 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096654 4.721580 3.025699 2.507501 1.400684 27 C 7.281069 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485286 5.516005 4.953152 3.763722 2.421258 30 C 5.124024 4.129926 3.771592 2.484610 1.400184 31 C 8.829334 7.726951 6.624582 5.707197 4.232345 32 H 6.324206 7.341397 9.051950 9.477344 10.910690 33 H 4.998290 6.448929 8.781622 8.594244 9.768834 34 H 2.970099 3.079345 4.282575 4.706849 6.058662 35 H 4.837279 5.239378 6.648695 6.261111 6.979181 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930873 3.482096 1.079996 2.211058 2.944123 38 H 6.291622 4.839800 2.726317 2.734083 2.161073 39 H 8.226942 6.869235 5.072845 4.655651 3.406704 40 H 6.948318 6.154777 5.896344 4.634406 3.406191 41 H 4.465017 3.728546 4.034510 2.672443 2.145048 42 H 2.753040 4.145749 6.481579 6.199492 7.340944 43 H 3.075689 4.099444 6.078715 6.108565 7.375716 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927223 13.250782 13.642160 12.773131 11.395625 33 H 11.045990 12.168942 12.156563 11.015750 9.766502 34 H 6.992572 8.273458 8.721569 8.003328 6.670838 35 H 8.112607 8.971683 8.841851 7.823208 6.825695 36 H 6.254488 7.317526 7.301004 6.214597 4.925027 37 H 2.915610 4.249232 5.284287 5.308989 4.310457 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599208 9.712123 9.736584 8.651648 7.385981 43 H 8.464735 9.675928 9.927453 9.023873 7.714121 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120238 5.568085 6.084489 0.000000 35 H 9.972343 8.027461 6.989949 4.185319 0.000000 36 H 8.620001 6.894582 4.867183 3.980560 5.076008 37 H 6.627173 9.741465 9.759454 4.971500 7.439484 38 H 4.588164 11.771706 11.254461 6.884114 8.488961 39 H 2.671707 14.061521 13.147377 9.059997 9.897166 40 H 2.672988 13.255541 11.202663 8.618591 7.984036 41 H 4.603759 10.770572 8.884739 6.262347 6.127484 42 H 11.043853 5.193271 2.569259 4.791074 6.209952 43 H 11.286498 4.795488 3.539419 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604170 2.256741 0.000000 39 H 8.317325 4.704453 2.463048 0.000000 40 H 6.537944 6.330766 4.956913 4.297225 0.000000 41 H 4.120657 4.780233 4.292873 4.957263 2.486895 42 H 2.494097 7.490629 8.827270 10.679377 8.919892 43 H 3.224981 6.962233 8.493956 10.543518 9.465129 41 42 43 41 H 0.000000 42 H 6.569552 0.000000 43 H 7.090050 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344032609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000007 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3271 363. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2484. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2654 2479. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001852 -0.000000479 0.000000194 2 9 -0.000000718 -0.000002769 0.000000395 3 9 -0.000002140 0.000001240 -0.000000244 4 8 0.000001371 0.000000660 -0.000000072 5 1 0.000001384 0.000000767 -0.000000065 6 7 -0.000000553 0.000002182 -0.000000361 7 7 0.000000640 0.000001717 -0.000000239 8 7 -0.000000008 0.000002067 -0.000000252 9 7 0.000000171 -0.000000077 -0.000000061 10 7 -0.000000452 -0.000001580 0.000000191 11 6 0.000000358 0.000001780 -0.000000315 12 6 -0.000000766 0.000002461 -0.000000404 13 6 0.000000048 0.000002146 -0.000000322 14 6 0.000000269 0.000001010 -0.000000133 15 6 -0.000000621 0.000000129 -0.000000063 16 6 -0.000000199 -0.000001011 0.000000120 17 6 -0.000000994 -0.000001897 0.000000236 18 6 -0.000002183 -0.000001551 0.000000151 19 6 -0.000002310 -0.000000513 -0.000000000 20 6 -0.000001616 0.000000275 -0.000000281 21 6 -0.000000051 0.000000690 -0.000000075 22 6 0.000000594 0.000000163 0.000000065 23 6 0.000001883 -0.000000891 0.000000258 24 6 0.000000969 -0.000000585 0.000000160 25 6 0.000000692 -0.000000818 0.000000179 26 6 0.000001461 -0.000001256 0.000000254 27 6 0.000001170 -0.000001551 0.000000262 28 6 0.000000118 -0.000001180 0.000000157 29 6 -0.000000641 -0.000000780 0.000000025 30 6 -0.000000365 -0.000000592 0.000000096 31 6 -0.000000112 -0.000001524 0.000000297 32 1 0.000000842 0.000001470 -0.000000167 33 1 -0.000001511 0.000002861 -0.000000510 34 1 0.000000622 -0.000001166 0.000000214 35 1 -0.000002629 -0.000002208 0.000000231 36 1 -0.000000671 0.000001180 -0.000000225 37 1 0.000002560 -0.000001345 0.000000342 38 1 0.000002261 -0.000001441 0.000000351 39 1 0.000001757 -0.000001827 0.000000391 40 1 -0.000001480 -0.000000611 0.000000017 41 1 -0.000000968 -0.000000236 -0.000000012 42 1 -0.000000737 0.000002426 -0.000000409 43 1 0.000000702 0.000002666 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002861 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 0.000000203 RMS 0.000000053 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 78 114 DE= 1.32D-11 DEPred=-2.28D-12 R=-5.78D+00 Trust test=-5.78D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00258 0.00359 0.00856 0.01044 Eigenvalues --- 0.01333 0.01636 0.01682 0.01693 0.01817 Eigenvalues --- 0.01899 0.01923 0.02005 0.02080 0.02097 Eigenvalues --- 0.02130 0.02148 0.02158 0.02187 0.02198 Eigenvalues --- 0.02208 0.02247 0.02287 0.02373 0.02478 Eigenvalues --- 0.02532 0.02555 0.02626 0.02654 0.03312 Eigenvalues --- 0.03421 0.03631 0.04569 0.05143 0.05796 Eigenvalues --- 0.05916 0.06124 0.06372 0.07122 0.07498 Eigenvalues --- 0.08307 0.08869 0.09227 0.10342 0.12294 Eigenvalues --- 0.13321 0.14345 0.15328 0.15824 0.15947 Eigenvalues --- 0.16004 0.16013 0.16030 0.16037 0.16148 Eigenvalues --- 0.16195 0.17264 0.18296 0.20437 0.21599 Eigenvalues --- 0.22000 0.22301 0.22632 0.22961 0.23756 Eigenvalues --- 0.23829 0.24248 0.24520 0.24685 0.25016 Eigenvalues --- 0.25133 0.25693 0.25956 0.27283 0.28746 Eigenvalues --- 0.29149 0.29872 0.30531 0.31503 0.32618 Eigenvalues --- 0.33277 0.33495 0.34267 0.34642 0.34908 Eigenvalues --- 0.35107 0.35227 0.35318 0.35393 0.35441 Eigenvalues --- 0.35459 0.35538 0.35649 0.35914 0.35920 Eigenvalues --- 0.36089 0.36838 0.37854 0.40081 0.42340 Eigenvalues --- 0.42504 0.42629 0.45756 0.46082 0.46179 Eigenvalues --- 0.46724 0.47914 0.48522 0.48986 0.49616 Eigenvalues --- 0.50954 0.51555 0.52058 0.52447 0.53844 Eigenvalues --- 0.55058 0.55975 0.57021 0.59531 0.61330 Eigenvalues --- 0.64385 0.67377 1.29752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.93671616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10139454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58506 -0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04755 -0.00000 0.00000 0.00000 0.00000 2.04755 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09539 A7 2.27737 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 0.00000 -0.00000 -0.00000 2.00082 A10 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 -0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 -0.00000 0.00000 -0.00000 -0.00000 2.01263 A23 1.99970 0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A26 2.03739 -0.00000 0.00000 0.00000 0.00000 2.03739 A27 2.14523 0.00000 0.00000 0.00000 0.00000 2.14523 A28 1.94333 0.00000 0.00000 0.00000 0.00000 1.94333 A29 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10537 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A31 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 -0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07479 -0.00000 0.00000 0.00000 0.00000 2.07479 A36 2.07867 -0.00000 0.00000 -0.00000 -0.00000 2.07867 A37 2.00400 0.00000 0.00000 0.00000 0.00000 2.00400 A38 2.06984 -0.00000 0.00000 0.00000 0.00000 2.06984 A39 2.18573 0.00000 0.00000 -0.00000 -0.00000 2.18573 A40 2.17565 -0.00000 0.00000 -0.00000 -0.00000 2.17565 A41 2.06414 0.00000 0.00000 0.00000 0.00000 2.06415 A42 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A43 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A44 2.18236 -0.00000 0.00000 0.00000 0.00000 2.18237 A45 2.03573 0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 -0.00000 -0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A49 1.99360 -0.00000 0.00000 -0.00000 -0.00000 1.99360 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 -0.00000 0.00000 -0.00000 -0.00000 1.93317 A53 2.10219 0.00000 0.00000 0.00000 0.00000 2.10219 A54 2.24781 0.00000 0.00000 -0.00000 -0.00000 2.24781 A55 1.99575 -0.00000 0.00000 0.00000 0.00000 1.99575 A56 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A57 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 A58 2.11805 0.00000 0.00000 -0.00000 -0.00000 2.11805 A59 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 0.00000 0.00000 0.00000 0.00000 2.07858 A61 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A62 2.09901 0.00000 0.00000 -0.00000 -0.00000 2.09901 A63 2.07706 -0.00000 0.00000 0.00000 0.00000 2.07706 A64 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10538 0.00000 0.00000 -0.00000 -0.00000 2.10538 A74 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A75 2.10248 -0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.01120 -0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12431 -0.00000 0.00000 -0.00001 -0.00001 3.12431 D5 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0.00000 0.00004 0.00004 2.26935 D24 0.12002 0.00000 0.00000 0.00004 0.00004 0.12005 D25 -1.95876 0.00000 0.00000 0.00004 0.00004 -1.95872 D26 -0.00649 -0.00000 0.00000 0.00000 0.00000 -0.00649 D27 -3.13675 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D28 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D29 -3.13754 0.00000 0.00000 0.00001 0.00001 -3.13753 D30 1.18935 0.00000 0.00000 0.00001 0.00001 1.18935 D31 -1.32371 0.00000 0.00000 0.00001 0.00001 -1.32370 D32 -2.62643 0.00000 0.00000 0.00001 0.00001 -2.62642 D33 -2.98732 0.00000 0.00000 0.00000 0.00000 -2.98732 D34 0.78280 0.00000 0.00000 0.00001 0.00001 0.78281 D35 -0.51991 0.00000 0.00000 0.00001 0.00001 -0.51990 D36 -0.88286 0.00000 0.00000 0.00001 0.00001 -0.88286 D37 2.88726 0.00000 0.00000 0.00001 0.00001 2.88727 D38 1.58455 0.00000 0.00000 0.00001 0.00001 1.58455 D39 -0.04596 0.00000 0.00000 0.00001 0.00001 -0.04596 D40 -2.56341 0.00000 0.00000 -0.00000 -0.00000 -2.56342 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 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0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00001 -0.00001 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00000 0.00000 -0.20459 D65 -0.01794 -0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71971 0.00000 0.00000 0.00000 0.00000 2.71971 D74 -0.25449 -0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 0.00000 0.00000 0.00002 0.00002 -0.14571 D76 2.98316 0.00000 0.00000 0.00002 0.00002 2.98318 D77 1.17052 0.00000 0.00000 0.00002 0.00002 1.17054 D78 -1.98377 0.00000 0.00000 0.00002 0.00002 -1.98376 D79 -2.75770 0.00000 0.00000 0.00001 0.00001 -2.75769 D80 0.37118 0.00000 0.00000 0.00001 0.00001 0.37120 D81 0.01200 -0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 -0.00001 -0.00001 -3.13796 D83 -3.12438 0.00000 0.00000 0.00001 0.00001 -3.12437 D84 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D85 -3.00622 -0.00000 0.00000 0.00005 0.00005 -3.00617 D86 0.13605 0.00000 0.00000 0.00005 0.00005 0.13611 D87 0.14409 0.00000 0.00000 0.00006 0.00006 0.14415 D88 -2.99682 0.00000 0.00000 0.00006 0.00006 -2.99676 D89 -3.13339 0.00000 0.00000 0.00001 0.00001 -3.13338 D90 0.01860 0.00000 0.00000 0.00001 0.00001 0.01861 D91 0.00753 0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 0.00001 0.00001 -3.12366 D93 3.13487 -0.00000 0.00000 -0.00001 -0.00001 3.13487 D94 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D96 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 0.00000 0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 0.00000 0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 -0.00000 -0.00000 3.13523 D104 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13941 D112 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.200784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578326 5.333664 7.261300 2 9 0 -1.127512 7.968505 3.817460 3 9 0 3.875603 9.622267 3.827625 4 8 0 3.099141 5.642108 4.899167 5 1 0 3.278917 5.389136 3.971776 6 7 0 5.299221 7.394287 0.961994 7 7 0 4.424317 5.993449 2.492912 8 7 0 4.969120 7.070853 3.098469 9 7 0 2.035450 7.549752 8.474668 10 7 0 -0.329167 9.373885 15.482010 11 6 0 4.644304 6.235792 1.212853 12 6 0 5.481539 7.894406 2.169877 13 6 0 4.924537 7.192369 4.546615 14 6 0 3.516947 6.947919 5.055007 15 6 0 2.405384 8.022698 4.909245 16 6 0 1.045702 7.535086 4.562296 17 6 0 0.101559 8.395054 4.137254 18 6 0 0.338465 9.827080 4.264494 19 6 0 1.627560 10.192322 4.201428 20 6 0 2.655316 9.363438 4.345415 21 6 0 3.040061 7.600879 6.286250 22 6 0 2.257448 6.937817 7.349622 23 6 0 0.953179 5.546235 8.843937 24 6 0 1.296785 6.773806 9.340235 25 6 0 0.946971 7.315620 10.666759 26 6 0 0.339382 6.516311 11.643414 27 6 0 0.007490 7.041393 12.882038 28 6 0 0.286457 8.384028 13.162345 29 6 0 0.898552 9.190838 12.197675 30 6 0 1.225149 8.656094 10.960464 31 6 0 -0.054557 8.932892 14.447515 32 1 0 4.320271 5.552534 0.441521 33 1 0 5.958891 8.830750 2.419611 34 1 0 0.815534 6.482170 4.667158 35 1 0 -0.478097 10.462021 4.602343 36 1 0 3.661893 8.394605 6.688469 37 1 0 0.371205 4.766003 9.311843 38 1 0 0.130492 5.471042 11.442084 39 1 0 -0.461753 6.420048 13.636452 40 1 0 1.112913 10.229658 12.422601 41 1 0 1.699371 9.270437 10.204356 42 1 0 5.293367 8.179750 4.814263 43 1 0 5.569269 6.427000 4.988178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954807 5.269364 0.000000 4 O 2.826250 4.944371 4.194373 0.000000 5 H 3.703520 5.108187 4.277408 0.977941 0.000000 6 N 7.600822 7.055942 3.899029 4.838576 4.142590 7 N 5.592183 6.039708 3.905236 2.769403 1.965750 8 N 5.643091 6.204164 2.870045 2.963216 2.539217 9 N 2.567542 5.645288 5.410776 4.189840 5.146894 10 N 9.356387 11.775999 12.392194 11.733542 12.703621 11 C 6.840890 6.565069 4.346970 4.040904 3.192611 12 C 6.907609 6.811723 2.883168 4.265875 3.791406 13 C 4.692699 6.145026 2.742556 2.420676 2.508018 14 C 3.351388 4.913666 2.964328 1.379851 1.913074 15 C 3.667028 3.698146 2.426946 2.479639 2.928747 16 C 3.523432 2.337839 3.592271 2.813087 3.152945 17 C 4.616559 1.339712 3.980619 4.140618 4.377045 18 C 5.541561 2.408989 3.569895 5.053527 5.331725 19 C 5.742108 3.561350 2.349125 4.832892 5.084321 20 C 5.089339 4.066246 1.350630 3.788392 4.040242 21 C 2.868389 4.857853 3.290742 2.400891 3.210242 22 C 1.744224 4.999644 4.714781 2.896902 3.853785 23 C 1.714857 5.955010 7.093518 4.491721 5.401083 24 C 2.544650 6.148622 6.719591 4.924663 5.887827 25 C 3.990477 7.186281 7.789176 6.379467 7.346572 26 C 4.704950 8.093590 9.123508 7.339303 8.292492 27 C 6.080835 9.182284 10.178685 8.674246 9.634572 28 C 6.767272 9.460383 10.077312 9.149285 10.118832 29 C 6.301403 8.707872 8.894195 8.408585 9.369338 30 C 4.984685 7.551840 7.670449 7.023908 7.983279 31 C 8.201367 10.727504 11.344755 10.580454 11.550384 32 H 7.353609 6.849250 5.312830 4.622747 3.684266 33 H 7.406815 7.274239 2.636113 4.949122 4.629922 34 H 2.937770 2.589711 4.464197 2.444258 2.783260 35 H 6.131800 2.693585 4.501120 6.009683 6.344047 36 H 3.746832 5.600237 3.120458 3.330845 4.069390 37 H 2.446243 6.533790 8.120392 5.261265 6.112234 38 H 4.426517 8.121255 9.446614 7.186926 8.107083 39 H 6.781202 9.962607 11.192853 9.467064 10.414478 40 H 7.129264 9.175008 9.048481 9.032872 9.976907 41 H 4.916748 7.104839 6.747035 6.577930 7.510295 42 H 5.281073 6.501225 2.250415 3.355810 3.543349 43 H 4.721239 6.970918 3.798042 2.593359 2.712185 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192475 6.626475 6.143231 0.000000 10 N 15.698039 14.238666 13.664841 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433466 12 C 1.319978 2.199024 1.342794 7.193379 14.600206 13 C 3.609802 2.430088 1.453920 4.889186 12.326527 14 C 4.486480 2.880740 2.439665 3.775065 11.375424 15 C 4.934571 3.746012 3.279888 3.615629 11.003946 16 C 5.574444 4.251356 4.213254 4.035651 11.158476 17 C 6.172479 5.211314 5.150313 4.823653 11.395048 18 C 6.436932 5.876173 5.513562 5.078539 11.246501 19 C 5.639506 5.326482 4.703840 5.040847 11.478247 20 C 4.723910 4.232961 3.487766 4.552408 11.529570 21 C 5.787417 4.346195 3.763529 2.408533 9.952750 22 C 7.089608 5.401368 5.044122 1.299799 8.874724 23 C 9.188493 7.251504 7.173747 2.306892 7.769126 24 C 9.305881 7.568107 7.248029 1.377289 6.864804 25 C 10.636293 8.980637 8.574183 2.458631 5.389956 26 C 11.809470 10.034528 9.734376 3.739732 4.831926 27 C 13.046625 11.337570 10.969817 4.878111 3.509089 28 C 13.227092 11.690746 11.177359 5.072406 2.596085 29 C 12.199755 10.809104 10.191144 4.224509 3.511076 30 C 10.870125 9.435242 8.851061 2.838972 4.834821 31 C 14.590734 13.100120 12.550114 6.477353 1.157612 32 H 2.149719 2.100818 3.128206 8.587243 16.199886 33 H 2.150171 3.226541 2.130195 7.327896 14.507271 34 H 5.887585 4.241404 4.478796 4.138244 11.253149 35 H 7.486023 6.960710 6.590434 5.458400 10.934961 36 H 6.039370 4.893826 4.043422 2.559219 9.706385 37 H 10.045557 8.026964 8.065927 3.349602 7.732661 38 H 11.842590 9.939694 9.776893 4.093343 5.635997 39 H 13.956355 12.175144 11.872953 5.844336 3.485515 40 H 12.526373 11.292014 10.572976 4.859953 3.488828 41 H 10.094559 8.810809 8.125458 2.462829 5.655024 42 H 3.931534 3.305122 2.068511 4.940596 12.117742 43 H 4.149546 2.779430 2.084641 5.089604 12.393393 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479589 2.540077 0.000000 14 C 4.066965 3.616550 1.516420 0.000000 15 C 4.676442 4.121083 2.677140 1.553052 0.000000 16 C 5.084965 5.052665 3.893977 2.587388 1.485555 17 C 5.818167 5.750252 4.987498 3.821170 2.458094 18 C 6.383582 5.879954 5.296542 4.360875 2.818449 19 C 5.804004 4.925522 4.470898 3.850264 2.411075 20 C 4.852957 3.857273 3.146964 2.660951 1.475789 21 C 5.493307 4.794945 2.597010 1.473003 1.573814 22 C 6.621922 6.175725 3.877500 2.617574 2.674751 23 C 8.504901 8.400180 6.078521 4.784727 4.870685 24 C 8.806229 8.377466 6.026157 4.829348 4.735229 25 C 10.208459 9.648538 7.300163 6.183182 5.981295 26 C 11.287500 10.866868 8.476158 7.327367 7.203235 27 C 12.582485 12.059985 9.678813 8.578312 8.383215 28 C 12.899461 12.168112 9.857110 8.844625 8.528427 29 C 11.976196 11.101407 8.873621 7.931228 7.533678 30 C 10.609637 9.796501 7.547544 6.560840 6.197693 31 C 14.300696 13.508041 11.218226 10.242800 9.892338 32 H 1.080182 3.133708 4.461614 4.886377 5.452437 33 H 3.149319 1.080264 2.877208 4.056286 4.413461 34 H 5.162597 5.477447 4.171669 2.768570 2.226983 35 H 7.455779 6.930136 6.315234 5.339868 3.789319 36 H 5.967241 4.896833 2.761734 2.186803 2.209699 37 H 9.274335 9.322558 7.023352 5.725129 5.841816 38 H 11.206985 10.976348 8.572825 7.378617 7.373200 39 H 13.433226 12.999184 10.594042 9.473642 9.324864 40 H 12.412902 11.386687 9.262006 8.416094 7.936729 41 H 9.936238 8.986162 6.835941 5.934094 5.485755 42 H 4.143719 2.666384 1.087470 2.175094 2.893810 43 H 3.891683 3.178647 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417045 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445560 2.739118 2.364172 1.328181 0.000000 21 C 2.637009 3.726082 4.042535 3.613478 2.649808 22 C 3.097458 4.134091 4.642021 4.571618 3.881648 23 C 4.721922 5.567216 6.298795 6.602561 6.140440 24 C 4.844718 5.579249 6.000334 6.180858 5.787920 25 C 6.109205 6.671906 6.904108 7.109087 6.860859 26 C 7.188813 7.741361 8.087624 8.399740 8.168872 27 C 8.398794 8.849435 9.062653 9.375819 9.234544 28 C 8.675137 9.026991 9.014259 9.239401 9.181993 29 C 7.814230 8.138726 7.978338 8.091625 8.048229 30 C 6.498108 6.920028 6.855176 6.943090 6.804747 31 C 10.044002 10.325460 10.229758 10.459349 10.468104 32 H 5.624420 6.287757 6.981522 6.550972 5.703986 33 H 5.514460 6.119515 5.998788 4.877415 3.860840 34 H 1.082869 2.109427 3.402669 3.826424 3.433659 35 H 3.300078 2.196511 1.088147 2.160384 3.330341 36 H 3.479057 4.380031 4.355780 3.681803 2.727955 37 H 5.539040 6.326064 7.147818 7.559081 7.142757 38 H 7.240813 7.868369 8.398579 8.772617 8.478690 39 H 9.265853 9.718679 10.004090 10.373763 10.232449 40 H 8.309611 8.546086 8.204667 8.237351 8.268632 41 H 5.938988 6.334748 6.119141 6.073729 5.937143 42 H 4.303689 5.240188 5.250429 4.226601 2.929207 43 H 4.676739 5.873088 6.280572 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888239 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540363 1.474991 0.000000 26 C 6.096651 4.721578 3.025701 2.507501 1.400684 27 C 7.281066 5.973330 4.408638 3.778658 2.421836 28 C 7.448243 6.305876 5.210205 4.268736 2.793872 29 C 6.485289 5.516006 4.953148 3.763721 2.421258 30 C 5.124027 4.129927 3.771588 2.484609 1.400184 31 C 8.829334 7.726951 6.624580 5.707196 4.232345 32 H 6.324201 7.341397 9.051958 9.477345 10.910688 33 H 4.998305 6.448944 8.781637 8.594258 9.768849 34 H 2.970099 3.079342 4.282570 4.706835 6.058640 35 H 4.837262 5.239347 6.648656 6.261050 6.979097 36 H 1.085567 2.128807 4.482900 3.905456 4.935768 37 H 4.930875 3.482097 1.079996 2.211058 2.944121 38 H 6.291615 4.839795 2.726323 2.734082 2.161073 39 H 8.226939 6.869233 5.072847 4.655650 3.406703 40 H 6.948322 6.154778 5.896339 4.634405 3.406191 41 H 4.465022 3.728548 4.034504 2.672443 2.145048 42 H 2.753040 4.145750 6.481582 6.199497 7.340953 43 H 3.075692 4.099452 6.078726 6.108584 7.375742 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927227 13.250783 13.642154 12.773119 11.395614 33 H 11.045997 12.168950 12.156578 11.015772 9.766524 34 H 6.992570 8.273447 8.721535 8.003278 6.670789 35 H 8.112557 8.971613 8.841732 7.823052 6.825549 36 H 6.254483 7.317524 7.301011 6.214612 4.925043 37 H 2.915615 4.249233 5.284283 5.308981 4.310450 38 H 1.084783 2.134151 3.386607 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599204 9.712124 9.736599 8.651675 7.386007 43 H 8.464743 9.675945 9.927490 9.023926 7.714172 31 32 33 34 35 31 C 0.000000 32 H 15.057682 0.000000 33 H 13.447767 4.164687 0.000000 34 H 10.120201 5.568071 6.084523 0.000000 35 H 9.972213 8.027443 6.990005 4.185318 0.000000 36 H 8.620009 6.894576 4.867193 3.980561 5.075987 37 H 6.627168 9.741477 9.759470 4.971494 7.439443 38 H 4.588165 11.771715 11.254461 6.884133 8.488952 39 H 2.671707 14.061527 13.147382 9.059997 9.897117 40 H 2.672988 13.255524 11.202690 8.618526 7.983843 41 H 4.603759 10.770556 8.884767 6.262281 6.127299 42 H 11.043870 5.193270 2.569257 4.791076 6.209949 43 H 11.286539 4.795495 3.539400 4.764882 7.280171 36 37 38 39 40 36 H 0.000000 37 H 5.556750 0.000000 38 H 6.604156 2.256757 0.000000 39 H 8.317319 4.704458 2.463050 0.000000 40 H 6.537966 6.330756 4.956914 4.297225 0.000000 41 H 4.120685 4.780223 4.292873 4.957263 2.486896 42 H 2.494096 7.490633 8.827253 10.679371 8.919929 43 H 3.224987 6.962246 8.493943 10.543525 9.465198 41 42 43 41 H 0.000000 42 H 6.569590 0.000000 43 H 7.090117 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253079 0.0636598 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4358166719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2133 1824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2423 1998. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001902 -0.000000532 0.000000097 2 9 -0.000000626 -0.000002715 0.000000370 3 9 -0.000001882 0.000001248 -0.000000369 4 8 0.000001218 0.000000698 -0.000000003 5 1 0.000001551 0.000000790 0.000000156 6 7 -0.000000529 0.000002447 -0.000000451 7 7 0.000000859 0.000001415 -0.000000134 8 7 0.000000178 0.000002115 -0.000000393 9 7 0.000000157 0.000000191 0.000000020 10 7 -0.000000290 -0.000001754 0.000000351 11 6 0.000000422 0.000001947 -0.000000086 12 6 -0.000001052 0.000002447 -0.000000628 13 6 -0.000000053 0.000002139 -0.000000342 14 6 0.000000133 0.000000653 -0.000000245 15 6 -0.000000402 0.000000519 -0.000000013 16 6 -0.000000285 -0.000001070 0.000000255 17 6 -0.000000981 -0.000001867 0.000000266 18 6 -0.000002154 -0.000001284 0.000000021 19 6 -0.000002438 -0.000000777 0.000000062 20 6 -0.000002042 0.000000227 -0.000000051 21 6 -0.000000071 0.000000657 -0.000000161 22 6 0.000000515 -0.000000059 0.000000054 23 6 0.000001851 -0.000001039 0.000000106 24 6 0.000001095 -0.000000531 0.000000167 25 6 0.000000674 -0.000000829 0.000000067 26 6 0.000001331 -0.000001345 0.000000364 27 6 0.000001131 -0.000001585 0.000000291 28 6 0.000000183 -0.000001341 0.000000286 29 6 -0.000000609 -0.000000719 0.000000090 30 6 -0.000000305 -0.000000463 0.000000080 31 6 -0.000000319 -0.000001281 0.000000034 32 1 0.000000840 0.000001462 -0.000000113 33 1 -0.000001540 0.000002771 -0.000000519 34 1 0.000000621 -0.000001098 0.000000186 35 1 -0.000002585 -0.000002304 0.000000088 36 1 -0.000000714 0.000001098 -0.000000206 37 1 0.000002642 -0.000001303 0.000000292 38 1 0.000002243 -0.000001380 0.000000354 39 1 0.000001776 -0.000001795 0.000000342 40 1 -0.000001428 -0.000000614 0.000000030 41 1 -0.000000943 -0.000000249 0.000000012 42 1 -0.000000744 0.000002410 -0.000000405 43 1 0.000000667 0.000002699 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002771 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 0.000000300 RMS 0.000000086 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 78 115 DE= 1.50D-11 DEPred=-3.20D-11 R=-4.69D-01 Trust test=-4.69D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00243 0.00425 0.00851 0.01048 Eigenvalues --- 0.01332 0.01639 0.01682 0.01690 0.01818 Eigenvalues --- 0.01900 0.01925 0.02005 0.02080 0.02097 Eigenvalues --- 0.02129 0.02147 0.02157 0.02186 0.02198 Eigenvalues --- 0.02208 0.02247 0.02288 0.02379 0.02477 Eigenvalues --- 0.02531 0.02551 0.02628 0.02652 0.03313 Eigenvalues --- 0.03408 0.03655 0.04539 0.05129 0.05799 Eigenvalues --- 0.05911 0.06095 0.06374 0.07146 0.07516 Eigenvalues --- 0.08320 0.08944 0.09229 0.10345 0.12298 Eigenvalues --- 0.13316 0.14353 0.15355 0.15825 0.15947 Eigenvalues --- 0.16004 0.16013 0.16033 0.16038 0.16150 Eigenvalues --- 0.16201 0.17294 0.18321 0.20438 0.21626 Eigenvalues --- 0.22001 0.22322 0.22688 0.22971 0.23737 Eigenvalues --- 0.23852 0.24266 0.24529 0.24705 0.25021 Eigenvalues --- 0.25158 0.25672 0.25955 0.27316 0.28748 Eigenvalues --- 0.29143 0.29866 0.30481 0.31435 0.32612 Eigenvalues --- 0.33281 0.33493 0.34275 0.34643 0.34907 Eigenvalues --- 0.35109 0.35231 0.35316 0.35394 0.35441 Eigenvalues --- 0.35459 0.35537 0.35650 0.35912 0.35923 Eigenvalues --- 0.36087 0.36882 0.37761 0.39933 0.42257 Eigenvalues --- 0.42491 0.42648 0.45743 0.46040 0.46212 Eigenvalues --- 0.46703 0.47905 0.48527 0.48943 0.49821 Eigenvalues --- 0.51001 0.51637 0.52112 0.52440 0.53828 Eigenvalues --- 0.55063 0.56004 0.57032 0.59544 0.61156 Eigenvalues --- 0.64381 0.67314 1.29741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.19832772D-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: 0.30216 0.69784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R12 2.74751 0.00000 -0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 0.00000 -0.00000 2.06702 R21 2.93484 0.00000 0.00000 -0.00000 0.00000 2.93484 R22 2.78357 -0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 -0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 0.00000 -0.00000 2.04633 R28 2.75344 0.00000 -0.00000 0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 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0.00000 1.87155 A3 1.79405 -0.00000 -0.00000 0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 -0.00000 0.00000 -0.00000 1.79353 A5 1.91040 0.00000 -0.00000 -0.00000 -0.00000 1.91040 A6 2.09539 -0.00000 -0.00000 0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 -0.00000 0.00000 2.27737 A8 1.95016 -0.00000 -0.00000 0.00000 -0.00000 1.95016 A9 2.00082 0.00000 0.00000 -0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 -0.00000 0.00000 1.92594 A13 2.21553 -0.00000 -0.00000 0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 -0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 -0.00000 0.00000 1.88665 A17 1.90237 0.00000 -0.00000 0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 -0.00000 0.00000 -0.00000 1.95916 A19 1.87443 0.00000 -0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 -0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 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0.01861 -0.00000 -0.00001 -0.00000 -0.00001 0.01860 D91 0.00753 -0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12366 -0.00000 -0.00000 -0.00000 -0.00001 -3.12367 D93 3.13487 0.00000 0.00000 -0.00000 0.00000 3.13487 D94 -0.00555 0.00000 0.00000 -0.00000 0.00000 -0.00555 D95 -0.00606 0.00000 0.00000 -0.00000 0.00000 -0.00606 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 0.00000 0.00000 3.12748 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13523 -0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 -0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13941 -0.00000 -0.00000 0.00000 -0.00000 -3.13941 D112 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.947227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578332 5.333666 7.261303 2 9 0 -1.127513 7.968481 3.817440 3 9 0 3.875592 9.622273 3.827623 4 8 0 3.099146 5.642113 4.899173 5 1 0 3.278934 5.389135 3.971785 6 7 0 5.299213 7.394289 0.961996 7 7 0 4.424337 5.993442 2.492923 8 7 0 4.969123 7.070859 3.098474 9 7 0 2.035445 7.549758 8.474668 10 7 0 -0.329146 9.373875 15.482022 11 6 0 4.644318 6.235784 1.212863 12 6 0 5.481525 7.894417 2.169877 13 6 0 4.924535 7.192383 4.546620 14 6 0 3.516945 6.947926 5.055009 15 6 0 2.405376 8.022701 4.909243 16 6 0 1.045699 7.535080 4.562291 17 6 0 0.101554 8.395039 4.137237 18 6 0 0.338449 9.827068 4.264467 19 6 0 1.627543 10.192317 4.201408 20 6 0 2.655303 9.363439 4.345407 21 6 0 3.040053 7.600888 6.286249 22 6 0 2.257445 6.937823 7.349622 23 6 0 0.953185 5.546235 8.843939 24 6 0 1.296784 6.773808 9.340236 25 6 0 0.946972 7.315621 10.666761 26 6 0 0.339338 6.516324 11.643399 27 6 0 0.007451 7.041404 12.882026 28 6 0 0.286467 8.384025 13.162352 29 6 0 0.898603 9.190823 12.197699 30 6 0 1.225195 8.656082 10.960485 31 6 0 -0.054542 8.932887 14.447524 32 1 0 4.320294 5.552516 0.441535 33 1 0 5.958863 8.830769 2.419605 34 1 0 0.815535 6.482164 4.667159 35 1 0 -0.478118 10.462006 4.602305 36 1 0 3.661882 8.394617 6.688467 37 1 0 0.371220 4.765998 9.311847 38 1 0 0.130407 5.471067 11.442054 39 1 0 -0.461825 6.420068 13.636425 40 1 0 1.113001 10.229633 12.422639 41 1 0 1.699450 9.270416 10.204391 42 1 0 5.293359 8.179767 4.814263 43 1 0 5.569271 6.427020 4.988188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111168 0.000000 3 F 5.954806 5.269364 0.000000 4 O 2.826247 4.944369 4.194373 0.000000 5 H 3.703518 5.108193 4.277411 0.977941 0.000000 6 N 7.600815 7.055925 3.899029 4.838572 4.142584 7 N 5.592181 6.039716 3.905247 2.769404 1.965749 8 N 5.643089 6.204161 2.870049 2.963216 2.539215 9 N 2.567542 5.645300 5.410776 4.189837 5.146893 10 N 9.356388 11.776036 12.392198 11.733539 12.703620 11 C 6.840885 6.565066 4.346978 4.040901 3.192607 12 C 6.907603 6.811706 2.883163 4.265871 3.791401 13 C 4.692697 6.145024 2.742554 2.420677 2.508015 14 C 3.351386 4.913665 2.964327 1.379851 1.913074 15 C 3.667029 3.698146 2.426946 2.479641 2.928754 16 C 3.523434 2.337839 3.592271 2.813087 3.152954 17 C 4.616564 1.339712 3.980619 4.140617 4.377052 18 C 5.541569 2.408988 3.569895 5.053528 5.331732 19 C 5.742113 3.561350 2.349125 4.832892 5.084327 20 C 5.089340 4.066246 1.350630 3.788392 4.040248 21 C 2.868389 4.857856 3.290740 2.400890 3.210243 22 C 1.744223 4.999651 4.714780 2.896900 3.853785 23 C 1.714857 5.955022 7.093517 4.491717 5.401081 24 C 2.544650 6.148637 6.719591 4.924661 5.887826 25 C 3.990478 7.186301 7.789177 6.379464 7.346571 26 C 4.704950 8.093581 9.123507 7.339303 8.292493 27 C 6.080836 9.182284 10.178684 8.674245 9.634572 28 C 6.767273 9.460412 10.077314 9.149283 10.118831 29 C 6.301405 8.707928 8.894200 8.408580 9.369336 30 C 4.984687 7.551896 7.670454 7.023903 7.983277 31 C 8.201369 10.727536 11.344757 10.580451 11.550383 32 H 7.353603 6.849250 5.312840 4.622744 3.684263 33 H 7.406809 7.274215 2.636097 4.949117 4.629917 34 H 2.937769 2.589710 4.464197 2.444258 2.783270 35 H 6.131813 2.693584 4.501120 6.009686 6.344054 36 H 3.746831 5.600241 3.120455 3.330844 4.069389 37 H 2.446242 6.533806 8.120391 5.261260 6.112230 38 H 4.426517 8.121218 9.446613 7.186930 8.107086 39 H 6.781202 9.962590 11.192851 9.467065 10.414479 40 H 7.129266 9.175085 9.048487 9.032866 9.976905 41 H 4.916751 7.104921 6.747042 6.577923 7.510292 42 H 5.281071 6.501223 2.250410 3.355811 3.543346 43 H 4.721236 6.970916 3.798039 2.593360 2.712180 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192472 6.626477 6.143231 0.000000 10 N 15.698037 14.238666 13.664839 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433466 12 C 1.319978 2.199024 1.342794 7.193375 14.600202 13 C 3.609803 2.430087 1.453920 4.889185 12.326521 14 C 4.486477 2.880744 2.439665 3.775065 11.375423 15 C 4.934567 3.746024 3.279891 3.615630 11.003952 16 C 5.574436 4.251368 4.213256 4.035654 11.158490 17 C 6.172465 5.211324 5.150313 4.823665 11.395077 18 C 6.436917 5.876183 5.513562 5.078555 11.246538 19 C 5.639495 5.326492 4.703841 5.040858 11.478272 20 C 4.723905 4.232972 3.487769 4.552412 11.529581 21 C 5.787414 4.346199 3.763530 2.408533 9.952750 22 C 7.089604 5.401370 5.044121 1.299799 8.874725 23 C 9.188487 7.251503 7.173745 2.306892 7.769128 24 C 9.305876 7.568107 7.248028 1.377289 6.864804 25 C 10.636290 8.980638 8.574182 2.458631 5.389956 26 C 11.809469 10.034532 9.734381 3.739735 4.831925 27 C 13.046623 11.337572 10.969820 4.878112 3.509088 28 C 13.227089 11.690747 11.177357 5.072406 2.596085 29 C 12.199751 10.809103 10.191137 4.224507 3.511077 30 C 10.870121 9.435240 8.851054 2.838969 4.834822 31 C 14.590731 13.100121 12.550112 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587243 16.199887 33 H 2.150171 3.226541 2.130195 7.327891 14.507266 34 H 5.887579 4.241416 4.478798 4.138244 11.253157 35 H 7.486007 6.960720 6.590435 5.458423 10.935011 36 H 6.039369 4.893829 4.043422 2.559219 9.706383 37 H 10.045549 8.026961 8.065923 3.349602 7.732665 38 H 11.842591 9.939701 9.776904 4.093349 5.635995 39 H 13.956354 12.175148 11.872959 5.844339 3.485514 40 H 12.526368 11.292011 10.572966 4.859950 3.488830 41 H 10.094553 8.810806 8.125446 2.462823 5.655024 42 H 3.931535 3.305122 2.068511 4.940595 12.117737 43 H 4.149550 2.779426 2.084640 5.089598 12.393379 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479589 2.540078 0.000000 14 C 4.066965 3.616546 1.516420 0.000000 15 C 4.676447 4.121077 2.677141 1.553053 0.000000 16 C 5.084968 5.052655 3.893977 2.587388 1.485555 17 C 5.818166 5.750237 4.987497 3.821170 2.458094 18 C 6.383581 5.879938 5.296542 4.360877 2.818450 19 C 5.804006 4.925509 4.470898 3.850265 2.411076 20 C 4.852962 3.857264 3.146965 2.660951 1.475788 21 C 5.493307 4.794942 2.597010 1.473003 1.573814 22 C 6.621921 6.175720 3.877498 2.617573 2.674752 23 C 8.504896 8.400174 6.078518 4.784725 4.870686 24 C 8.806227 8.377462 6.026154 4.829347 4.735230 25 C 10.208458 9.648535 7.300160 6.183181 5.981298 26 C 11.287499 10.866869 8.476164 7.327370 7.203232 27 C 12.582484 12.059985 9.678817 8.578314 8.383213 28 C 12.899461 12.168108 9.857106 8.844624 8.528431 29 C 11.976195 11.101399 8.873607 7.931224 7.533689 30 C 10.609636 9.796493 7.547530 6.560835 6.197704 31 C 14.300696 13.508037 11.218220 10.242799 9.892343 32 H 1.080182 3.133708 4.461613 4.886377 5.452443 33 H 3.149318 1.080264 2.877209 4.056281 4.413449 34 H 5.162601 5.477439 4.171669 2.768570 2.226983 35 H 7.455778 6.930121 6.315236 5.339871 3.789322 36 H 5.967242 4.896831 2.761733 2.186802 2.209698 37 H 9.274329 9.322551 7.023348 5.725126 5.841818 38 H 11.206986 10.976354 8.572841 7.378624 7.373191 39 H 13.433226 12.999186 10.594051 9.473645 9.324859 40 H 12.412901 11.386675 9.261985 8.416087 7.936745 41 H 9.936237 8.986149 6.835918 5.934086 5.485774 42 H 4.143719 2.666385 1.087470 2.175094 2.893810 43 H 3.891682 3.178652 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726085 4.042542 3.613482 2.649809 22 C 3.097460 4.134098 4.642032 4.571625 3.881650 23 C 4.721925 5.567226 6.298809 6.602570 6.140443 24 C 4.844722 5.579261 6.000352 6.180870 5.787924 25 C 6.109211 6.671923 6.904131 7.109103 6.860865 26 C 7.188804 7.741355 8.087624 8.399740 8.168870 27 C 8.398789 8.849435 9.062659 9.375823 9.234545 28 C 8.675147 9.027015 9.014290 9.239422 9.182001 29 C 7.814254 8.138771 7.978392 8.091663 8.048246 30 C 6.498134 6.920074 6.855230 6.943128 6.804764 31 C 10.044014 10.325486 10.229792 10.459372 10.468113 32 H 5.624426 6.287760 6.981525 6.550977 5.703994 33 H 5.514444 6.119493 5.998764 4.877393 3.860823 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300078 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380035 4.355788 3.681809 2.727956 37 H 5.539045 6.326077 7.147835 7.559092 7.142760 38 H 7.240790 7.868341 8.398558 8.772603 8.478682 39 H 9.265840 9.718666 10.004083 10.373759 10.232445 40 H 8.309646 8.546148 8.204740 8.237402 8.268656 41 H 5.939029 6.334817 6.119222 6.073785 5.937171 42 H 4.303688 5.240186 5.250429 4.226600 2.929205 43 H 4.676739 5.873087 6.280572 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540363 1.474992 0.000000 26 C 6.096654 4.721580 3.025699 2.507501 1.400684 27 C 7.281069 5.973331 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210206 4.268736 2.793873 29 C 6.485286 5.516005 4.953151 3.763722 2.421258 30 C 5.124024 4.129926 3.771591 2.484610 1.400184 31 C 8.829334 7.726951 6.624582 5.707197 4.232345 32 H 6.324202 7.341396 9.051953 9.477343 10.910687 33 H 4.998299 6.448938 8.781631 8.594253 9.768844 34 H 2.970098 3.079340 4.282570 4.706836 6.058642 35 H 4.837272 5.239363 6.648676 6.261076 6.979129 36 H 1.085567 2.128807 4.482899 3.905456 4.935767 37 H 4.930874 3.482097 1.079996 2.211058 2.944123 38 H 6.291622 4.839800 2.726319 2.734083 2.161073 39 H 8.226942 6.869235 5.072845 4.655651 3.406704 40 H 6.948317 6.154776 5.896343 4.634405 3.406191 41 H 4.465016 3.728546 4.034509 2.672443 2.145048 42 H 2.753040 4.145750 6.481580 6.199496 7.340951 43 H 3.075690 4.099449 6.078721 6.108578 7.375734 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250781 13.642155 12.773121 11.395616 33 H 11.045998 12.168951 12.156573 11.015760 9.766512 34 H 6.992557 8.273438 8.721541 8.003297 6.670809 35 H 8.112561 8.971625 8.841775 7.823124 6.825620 36 H 6.254489 7.317528 7.301009 6.214603 4.925033 37 H 2.915612 4.249232 5.284287 5.308988 4.310456 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599212 9.712130 9.736594 8.651660 7.385992 43 H 8.464751 9.675948 9.927479 9.023901 7.714146 31 32 33 34 35 31 C 0.000000 32 H 15.057683 0.000000 33 H 13.447761 4.164686 0.000000 34 H 10.120208 5.568077 6.084510 0.000000 35 H 9.972259 8.027444 6.989981 4.185318 0.000000 36 H 8.620007 6.894577 4.867189 3.980559 5.075999 37 H 6.627172 9.741470 9.759463 4.971495 7.439467 38 H 4.588164 11.771712 11.254469 6.884106 8.488931 39 H 2.671707 14.061523 13.147386 9.059980 9.897113 40 H 2.672988 13.255528 11.202673 8.618555 7.983939 41 H 4.603759 10.770560 8.884749 6.262315 6.127402 42 H 11.043864 5.193270 2.569258 4.791075 6.209951 43 H 11.286526 4.795493 3.539408 4.764883 7.280174 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604169 2.256744 0.000000 39 H 8.317327 4.704454 2.463048 0.000000 40 H 6.537952 6.330764 4.956914 4.297225 0.000000 41 H 4.120666 4.780231 4.292873 4.957263 2.486895 42 H 2.494096 7.490629 8.827272 10.679383 8.919906 43 H 3.224983 6.962238 8.493967 10.543537 9.465161 41 42 43 41 H 0.000000 42 H 6.569564 0.000000 43 H 7.090077 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253072 0.0636597 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4353508518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000023 -0.000017 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2861 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2769 1244. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001859 -0.000000464 0.000000167 2 9 -0.000000634 -0.000002756 0.000000382 3 9 -0.000001951 0.000001257 -0.000000322 4 8 0.000001305 0.000000702 -0.000000063 5 1 0.000001458 0.000000770 0.000000023 6 7 -0.000000508 0.000002378 -0.000000348 7 7 0.000000770 0.000001551 -0.000000190 8 7 0.000000078 0.000002145 -0.000000385 9 7 0.000000199 0.000000024 0.000000006 10 7 -0.000000377 -0.000001664 0.000000266 11 6 0.000000372 0.000001754 -0.000000138 12 6 -0.000000936 0.000002453 -0.000000486 13 6 -0.000000020 0.000002111 -0.000000337 14 6 0.000000177 0.000000920 -0.000000168 15 6 -0.000000401 0.000000202 -0.000000063 16 6 -0.000000323 -0.000001012 0.000000171 17 6 -0.000001021 -0.000001813 0.000000227 18 6 -0.000002060 -0.000001500 0.000000073 19 6 -0.000002433 -0.000000643 0.000000005 20 6 -0.000001942 0.000000304 -0.000000096 21 6 -0.000000062 0.000000675 -0.000000097 22 6 0.000000554 0.000000031 0.000000015 23 6 0.000001907 -0.000000893 0.000000166 24 6 0.000000958 -0.000000619 0.000000186 25 6 0.000000689 -0.000000811 0.000000122 26 6 0.000001418 -0.000001261 0.000000290 27 6 0.000001171 -0.000001462 0.000000321 28 6 0.000000126 -0.000001316 0.000000211 29 6 -0.000000649 -0.000000778 0.000000088 30 6 -0.000000364 -0.000000572 0.000000075 31 6 -0.000000185 -0.000001428 0.000000159 32 1 0.000000845 0.000001448 -0.000000182 33 1 -0.000001553 0.000002823 -0.000000523 34 1 0.000000627 -0.000001172 0.000000203 35 1 -0.000002600 -0.000002252 0.000000167 36 1 -0.000000682 0.000001175 -0.000000204 37 1 0.000002582 -0.000001326 0.000000337 38 1 0.000002272 -0.000001446 0.000000344 39 1 0.000001788 -0.000001814 0.000000359 40 1 -0.000001462 -0.000000604 0.000000017 41 1 -0.000000960 -0.000000227 -0.000000024 42 1 -0.000000734 0.000002436 -0.000000399 43 1 0.000000700 0.000002671 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002823 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 0.000000117 RMS 0.000000034 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 78 116 DE= -1.73D-11 DEPred=-3.95D-11 R= 4.38D-01 Trust test= 4.38D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00272 0.00402 0.00852 0.01050 Eigenvalues --- 0.01336 0.01638 0.01684 0.01691 0.01818 Eigenvalues --- 0.01901 0.01927 0.02005 0.02079 0.02098 Eigenvalues --- 0.02129 0.02147 0.02157 0.02186 0.02198 Eigenvalues --- 0.02208 0.02247 0.02288 0.02378 0.02478 Eigenvalues --- 0.02531 0.02551 0.02628 0.02652 0.03313 Eigenvalues --- 0.03432 0.03654 0.04548 0.05161 0.05799 Eigenvalues --- 0.05920 0.06105 0.06380 0.07145 0.07560 Eigenvalues --- 0.08311 0.08903 0.09231 0.10367 0.12301 Eigenvalues --- 0.13349 0.14367 0.15328 0.15825 0.15947 Eigenvalues --- 0.16004 0.16013 0.16032 0.16036 0.16150 Eigenvalues --- 0.16201 0.17274 0.18313 0.20436 0.21620 Eigenvalues --- 0.22003 0.22319 0.22653 0.22966 0.23752 Eigenvalues --- 0.23837 0.24259 0.24524 0.24693 0.25021 Eigenvalues --- 0.25145 0.25708 0.25956 0.27322 0.28736 Eigenvalues --- 0.29156 0.29874 0.30574 0.31467 0.32613 Eigenvalues --- 0.33278 0.33494 0.34273 0.34646 0.34908 Eigenvalues --- 0.35109 0.35229 0.35320 0.35393 0.35441 Eigenvalues --- 0.35460 0.35539 0.35649 0.35915 0.35923 Eigenvalues --- 0.36089 0.36862 0.37794 0.40021 0.42349 Eigenvalues --- 0.42494 0.42637 0.45754 0.46077 0.46207 Eigenvalues --- 0.46707 0.47918 0.48569 0.48953 0.49748 Eigenvalues --- 0.50944 0.51615 0.52127 0.52435 0.53853 Eigenvalues --- 0.55087 0.55982 0.57031 0.59540 0.61211 Eigenvalues --- 0.64380 0.67380 1.29746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.82955343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16420482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93484 -0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 -0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95015 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 0.00000 0.00000 -0.00000 -0.00000 2.01263 A23 1.99970 0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 -0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A26 2.03739 0.00000 0.00000 -0.00000 -0.00000 2.03739 A27 2.14523 0.00000 0.00000 -0.00000 -0.00000 2.14523 A28 1.94333 -0.00000 0.00000 0.00000 0.00000 1.94333 A29 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A30 2.10538 0.00000 0.00000 -0.00000 -0.00000 2.10537 A31 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A32 2.08413 0.00000 0.00000 0.00000 0.00000 2.08413 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A35 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00400 -0.00000 0.00000 0.00000 0.00000 2.00400 A38 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 0.00000 0.00000 -0.00000 -0.00000 2.18573 A40 2.17565 0.00000 0.00000 -0.00000 -0.00000 2.17565 A41 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06414 A42 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A43 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A44 2.18236 -0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 0.00000 0.00000 -0.00000 -0.00000 2.03573 A46 2.13696 0.00000 0.00000 0.00000 0.00000 2.13696 A47 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 0.00000 0.00000 0.00000 0.00000 1.99360 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A52 1.93317 0.00000 0.00000 -0.00000 -0.00000 1.93317 A53 2.10219 -0.00000 0.00000 0.00000 0.00000 2.10219 A54 2.24781 -0.00000 0.00000 -0.00000 -0.00000 2.24781 A55 1.99575 -0.00000 0.00000 0.00000 0.00000 1.99575 A56 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A57 2.20974 0.00000 0.00000 -0.00000 -0.00000 2.20974 A58 2.11805 -0.00000 0.00000 -0.00000 -0.00000 2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 -0.00000 0.00000 0.00000 0.00000 2.07858 A61 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A62 2.09901 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-2.56341 -0.00000 0.00000 -0.00000 -0.00000 -2.56341 D41 2.45548 -0.00000 0.00000 -0.00000 -0.00000 2.45548 D42 -0.06197 -0.00000 0.00000 -0.00000 -0.00000 -0.06197 D43 0.07343 0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 -0.00000 0.00000 0.00000 0.00000 2.66087 D45 -2.38611 0.00000 0.00000 0.00000 0.00000 -2.38610 D46 0.20133 -0.00000 0.00000 0.00000 0.00000 0.20133 D47 -2.89083 0.00000 0.00000 0.00000 0.00000 -2.89082 D48 0.26532 -0.00000 0.00000 0.00000 0.00000 0.26532 D49 -0.30399 0.00000 0.00000 0.00000 0.00000 -0.30398 D50 2.85215 0.00000 0.00000 0.00000 0.00000 2.85216 D51 2.26904 0.00000 0.00000 0.00000 0.00000 2.26905 D52 -0.85800 0.00000 0.00000 0.00000 0.00000 -0.85800 D53 0.10421 -0.00000 0.00000 -0.00000 -0.00000 0.10421 D54 3.08565 -0.00000 0.00000 -0.00000 -0.00000 3.08565 D55 -2.44255 -0.00000 0.00000 -0.00000 -0.00000 -2.44256 D56 0.53889 -0.00000 0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 -0.00000 0.00000 -0.00000 -0.00000 1.27786 D58 -2.02388 -0.00000 0.00000 -0.00000 -0.00000 -2.02389 D59 -0.19088 0.00000 0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51687 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40517 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 -0.00000 0.00000 0.00000 0.00000 2.71971 D74 -0.25449 -0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14571 -0.00000 0.00000 -0.00001 -0.00001 -0.14572 D76 2.98318 -0.00000 0.00000 -0.00001 -0.00001 2.98317 D77 1.17054 0.00000 0.00000 -0.00001 -0.00001 1.17053 D78 -1.98376 -0.00000 0.00000 -0.00001 -0.00001 -1.98377 D79 -2.75769 0.00000 0.00000 -0.00001 -0.00001 -2.75770 D80 0.37120 -0.00000 0.00000 -0.00001 -0.00001 0.37119 D81 0.01200 0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 -0.00000 0.00000 0.00000 0.00000 -3.12437 D84 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D85 -3.00621 0.00000 0.00000 0.00003 0.00003 -3.00618 D86 0.13606 0.00000 0.00000 0.00003 0.00003 0.13609 D87 0.14410 0.00000 0.00000 0.00003 0.00003 0.14413 D88 -2.99681 0.00000 0.00000 0.00003 0.00003 -2.99678 D89 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D90 0.01860 -0.00000 0.00000 0.00000 0.00000 0.01861 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 0.00000 0.00000 -3.12366 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D94 -0.00555 0.00000 0.00000 -0.00000 -0.00000 -0.00555 D95 -0.00606 0.00000 0.00000 -0.00000 -0.00000 -0.00606 D96 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D104 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13941 -0.00000 0.00000 0.00000 0.00000 -3.13941 D112 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.239111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578306 5.333678 7.261294 2 9 0 -1.127509 7.968494 3.817407 3 9 0 3.875601 9.622275 3.827628 4 8 0 3.099135 5.642118 4.899174 5 1 0 3.278934 5.389134 3.971790 6 7 0 5.299218 7.394278 0.962005 7 7 0 4.424351 5.993429 2.492935 8 7 0 4.969127 7.070852 3.098483 9 7 0 2.035436 7.549763 8.474667 10 7 0 -0.329120 9.373855 15.482041 11 6 0 4.644331 6.235767 1.212874 12 6 0 5.481523 7.894411 2.169884 13 6 0 4.924531 7.192381 4.546628 14 6 0 3.516938 6.947929 5.055010 15 6 0 2.405372 8.022708 4.909238 16 6 0 1.045696 7.535089 4.562278 17 6 0 0.101557 8.395050 4.137214 18 6 0 0.338455 9.827078 4.264441 19 6 0 1.627550 10.192325 4.201393 20 6 0 2.655306 9.363444 4.345402 21 6 0 3.040042 7.600894 6.286248 22 6 0 2.257430 6.937830 7.349618 23 6 0 0.953164 5.546245 8.843933 24 6 0 1.296774 6.773814 9.340234 25 6 0 0.946969 7.315622 10.666763 26 6 0 0.339366 6.516313 11.643411 27 6 0 0.007486 7.041389 12.882042 28 6 0 0.286478 8.384015 13.162362 29 6 0 0.898585 9.190825 12.197699 30 6 0 1.225169 8.656088 10.960481 31 6 0 -0.054523 8.932872 14.447538 32 1 0 4.320315 5.552494 0.441548 33 1 0 5.958853 8.830768 2.419610 34 1 0 0.815528 6.482174 4.667147 35 1 0 -0.478115 10.462020 4.602269 36 1 0 3.661871 8.394621 6.688467 37 1 0 0.371193 4.766011 9.311839 38 1 0 0.130457 5.471051 11.442071 39 1 0 -0.461766 6.420044 13.636449 40 1 0 1.112965 10.229640 12.422635 41 1 0 1.699402 9.270431 10.204379 42 1 0 5.293356 8.179764 4.814271 43 1 0 5.569262 6.427017 4.988202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111168 0.000000 3 F 5.954804 5.269364 0.000000 4 O 2.826246 4.944367 4.194373 0.000000 5 H 3.703518 5.108196 4.277415 0.977941 0.000000 6 N 7.600809 7.055910 3.899033 4.838567 4.142579 7 N 5.592181 6.039723 3.905260 2.769404 1.965748 8 N 5.643088 6.204158 2.870054 2.963214 2.539211 9 N 2.567542 5.645319 5.410775 4.189835 5.146893 10 N 9.356387 11.776083 12.392204 11.733536 12.703619 11 C 6.840881 6.565064 4.346989 4.040898 3.192603 12 C 6.907598 6.811690 2.883161 4.265867 3.791395 13 C 4.692698 6.145023 2.742554 2.420677 2.508013 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667027 3.698146 2.426946 2.479640 2.928759 16 C 3.523432 2.337839 3.592272 2.813086 3.152959 17 C 4.616564 1.339712 3.980620 4.140616 4.377057 18 C 5.541570 2.408988 3.569895 5.053527 5.331736 19 C 5.742113 3.561350 2.349125 4.832892 5.084331 20 C 5.089338 4.066245 1.350631 3.788392 4.040252 21 C 2.868389 4.857858 3.290737 2.400890 3.210244 22 C 1.744223 4.999659 4.714778 2.896898 3.853785 23 C 1.714857 5.955036 7.093516 4.491715 5.401080 24 C 2.544650 6.148660 6.719591 4.924658 5.887825 25 C 3.990477 7.186333 7.789178 6.379461 7.346569 26 C 4.704949 8.093633 9.123509 7.339297 8.292488 27 C 6.080835 9.182338 10.178688 8.674240 9.634568 28 C 6.767273 9.460454 10.077318 9.149280 10.118829 29 C 6.301404 8.707952 8.894203 8.408580 9.369338 30 C 4.984687 7.551913 7.670456 7.023903 7.983279 31 C 8.201368 10.727582 11.344762 10.580448 11.550381 32 H 7.353599 6.849252 5.312854 4.622741 3.684260 33 H 7.406803 7.274192 2.636084 4.949112 4.629911 34 H 2.937766 2.589710 4.464198 2.444257 2.783276 35 H 6.131816 2.693583 4.501120 6.009686 6.344059 36 H 3.746832 5.600244 3.120451 3.330844 4.069389 37 H 2.446242 6.533819 8.120390 5.261259 6.112230 38 H 4.426515 8.121281 9.446614 7.186920 8.107078 39 H 6.781201 9.962655 11.192855 9.467057 10.414473 40 H 7.129265 9.175100 9.048491 9.032868 9.976908 41 H 4.916751 7.104919 6.747043 6.577926 7.510296 42 H 5.281072 6.501221 2.250407 3.355811 3.543344 43 H 4.721236 6.970915 3.798038 2.593361 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626478 6.143229 0.000000 10 N 15.698037 14.238667 13.664836 7.617199 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433468 12 C 1.319978 2.199025 1.342794 7.193372 14.600200 13 C 3.609803 2.430086 1.453920 4.889181 12.326513 14 C 4.486474 2.880746 2.439665 3.775063 11.375422 15 C 4.934563 3.746033 3.279893 3.615636 11.003964 16 C 5.574428 4.251377 4.213256 4.035665 11.158512 17 C 6.172454 5.211333 5.150311 4.823682 11.395115 18 C 6.436907 5.876193 5.513562 5.078574 11.246582 19 C 5.639490 5.326504 4.703843 5.040871 11.478304 20 C 4.723904 4.232984 3.487772 4.552418 11.529597 21 C 5.787411 4.346202 3.763530 2.408533 9.952751 22 C 7.089600 5.401371 5.044121 1.299799 8.874725 23 C 9.188482 7.251502 7.173742 2.306892 7.769127 24 C 9.305872 7.568107 7.248025 1.377289 6.864804 25 C 10.636287 8.980637 8.574179 2.458631 5.389956 26 C 11.809462 10.034526 9.734372 3.739733 4.831925 27 C 13.046618 11.337568 10.969812 4.878111 3.509088 28 C 13.227088 11.690747 11.177355 5.072406 2.596085 29 C 12.199753 10.809107 10.191140 4.224509 3.511077 30 C 10.870123 9.435245 8.851057 2.838971 4.834822 31 C 14.590731 13.100121 12.550109 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587244 16.199891 33 H 2.150171 3.226541 2.130195 7.327885 14.507262 34 H 5.887570 4.241423 4.478798 4.138253 11.253176 35 H 7.485996 6.960730 6.590435 5.458447 10.935069 36 H 6.039368 4.893832 4.043423 2.559217 9.706382 37 H 10.045543 8.026960 8.065921 3.349602 7.732662 38 H 11.842579 9.939690 9.776889 4.093345 5.635995 39 H 13.956347 12.175140 11.872948 5.844337 3.485513 40 H 12.526374 11.292019 10.572972 4.859953 3.488830 41 H 10.094559 8.810815 8.125455 2.462828 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117731 43 H 4.149552 2.779420 2.084640 5.089590 12.393362 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066965 3.616542 1.516420 0.000000 15 C 4.676451 4.121070 2.677142 1.553053 0.000000 16 C 5.084970 5.052645 3.893977 2.587388 1.485555 17 C 5.818167 5.750223 4.987496 3.821170 2.458094 18 C 6.383584 5.879925 5.296542 4.360877 2.818451 19 C 5.804012 4.925499 4.470899 3.850266 2.411076 20 C 4.852970 3.857258 3.146965 2.660951 1.475788 21 C 5.493308 4.794938 2.597010 1.473003 1.573814 22 C 6.621920 6.175716 3.877497 2.617573 2.674753 23 C 8.504893 8.400169 6.078515 4.784724 4.870688 24 C 8.806226 8.377457 6.026150 4.829346 4.735235 25 C 10.208457 9.648530 7.300154 6.183179 5.981305 26 C 11.287494 10.866860 8.476151 7.327365 7.203242 27 C 12.582481 12.059977 9.678804 8.578310 8.383224 28 C 12.899461 12.168105 9.857099 8.844623 8.528441 29 C 11.976199 11.101400 8.873607 7.931226 7.533696 30 C 10.609640 9.796494 7.547531 6.560838 6.197709 31 C 14.300697 13.508035 11.218213 10.242798 9.892354 32 H 1.080182 3.133707 4.461612 4.886378 5.452449 33 H 3.149318 1.080264 2.877210 4.056275 4.413437 34 H 5.162601 5.477430 4.171669 2.768570 2.226983 35 H 7.455780 6.930108 6.315237 5.339873 3.789323 36 H 5.967243 4.896829 2.761733 2.186802 2.209698 37 H 9.274326 9.322547 7.023346 5.725126 5.841819 38 H 11.206977 10.976340 8.572821 7.378616 7.373202 39 H 13.433220 12.999176 10.594034 9.473639 9.324872 40 H 12.412909 11.386681 9.261991 8.416092 7.936751 41 H 9.936244 8.986155 6.835927 5.934092 5.485775 42 H 4.143720 2.666386 1.087470 2.175094 2.893810 43 H 3.891680 3.178657 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364172 1.328181 0.000000 21 C 2.637009 3.726088 4.042545 3.613484 2.649808 22 C 3.097464 4.134105 4.642040 4.571631 3.881652 23 C 4.721931 5.567238 6.298821 6.602578 6.140446 24 C 4.844734 5.579280 6.000373 6.180883 5.787930 25 C 6.109227 6.671949 6.904160 7.109123 6.860874 26 C 7.188828 7.741396 8.087668 8.399769 8.168884 27 C 8.398815 8.849478 9.062706 9.375856 9.234560 28 C 8.675167 9.027049 9.014329 9.239449 9.182015 29 C 7.814266 8.138792 7.978417 8.091681 8.048256 30 C 6.498142 6.920088 6.855249 6.943141 6.804771 31 C 10.044035 10.325522 10.229834 10.459402 10.468128 32 H 5.624431 6.287765 6.981532 6.550987 5.704004 33 H 5.514428 6.119471 5.998742 4.877373 3.860808 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479058 4.380038 4.355793 3.681811 2.727955 37 H 5.539050 6.326087 7.147846 7.559099 7.142762 38 H 7.240820 7.868389 8.398608 8.772636 8.478697 39 H 9.265870 9.718717 10.004138 10.373796 10.232463 40 H 8.309654 8.546161 8.204758 8.237416 8.268664 41 H 5.939028 6.334816 6.119224 6.073788 5.937172 42 H 4.303687 5.240185 5.250429 4.226600 2.929205 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612461 2.216373 1.367957 0.000000 25 C 4.863255 3.586570 2.540363 1.474991 0.000000 26 C 6.096652 4.721578 3.025700 2.507501 1.400684 27 C 7.281067 5.973330 4.408638 3.778659 2.421836 28 C 7.448244 6.305877 5.210205 4.268736 2.793873 29 C 6.485289 5.516006 4.953149 3.763722 2.421258 30 C 5.124027 4.129927 3.771590 2.484610 1.400184 31 C 8.829335 7.726951 6.624581 5.707197 4.232345 32 H 6.324204 7.341395 9.051951 9.477343 10.910688 33 H 4.998293 6.448932 8.781625 8.594247 9.768838 34 H 2.970098 3.079344 4.282575 4.706845 6.058656 35 H 4.837277 5.239374 6.648693 6.261102 6.979167 36 H 1.085567 2.128806 4.482898 3.905454 4.935765 37 H 4.930874 3.482097 1.079996 2.211058 2.944122 38 H 6.291616 4.839796 2.726321 2.734082 2.161073 39 H 8.226939 6.869234 5.072846 4.655651 3.406704 40 H 6.948322 6.154779 5.896341 4.634406 3.406191 41 H 4.465022 3.728549 4.034507 2.672443 2.145048 42 H 2.753040 4.145749 6.481579 6.199493 7.340946 43 H 3.075689 4.099446 6.078715 6.108569 7.375722 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414473 2.789696 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927222 13.250780 13.642157 12.773126 11.395621 33 H 11.045987 12.168941 12.156568 11.015760 9.766512 34 H 6.992579 8.273461 8.721558 8.003306 6.670815 35 H 8.112617 8.971687 8.841826 7.823157 6.825645 36 H 6.254482 7.317522 7.301007 6.214606 4.925037 37 H 2.915613 4.249232 5.284284 5.308984 4.310452 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599200 9.712119 9.736589 8.651663 7.385996 43 H 8.464727 9.675924 9.927464 9.023896 7.714144 31 32 33 34 35 31 C 0.000000 32 H 15.057686 0.000000 33 H 13.447757 4.164686 0.000000 34 H 10.120226 5.568080 6.084496 0.000000 35 H 9.972314 8.027450 6.989959 4.185319 0.000000 36 H 8.620005 6.894580 4.867185 3.980560 5.076006 37 H 6.627169 9.741467 9.759457 4.971500 7.439482 38 H 4.588165 11.771705 11.254453 6.884134 8.488994 39 H 2.671707 14.061520 13.147373 9.060007 9.897184 40 H 2.672988 13.255536 11.202678 8.618559 7.983963 41 H 4.603759 10.770567 8.884754 6.262312 6.127406 42 H 11.043859 5.193271 2.569259 4.791075 6.209953 43 H 11.286510 4.795490 3.539416 4.764882 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604158 2.256751 0.000000 39 H 8.317319 4.704456 2.463049 0.000000 40 H 6.537958 6.330760 4.956914 4.297225 0.000000 41 H 4.120675 4.780226 4.292873 4.957263 2.486896 42 H 2.494097 7.490629 8.827253 10.679367 8.919914 43 H 3.224982 6.962234 8.493934 10.543507 9.465164 41 42 43 41 H 0.000000 42 H 6.569576 0.000000 43 H 7.090087 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253065 0.0636597 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4347691555 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000040 0.000027 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2133 1824. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2007 767. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001863 -0.000000502 0.000000245 2 9 -0.000000634 -0.000002780 0.000000414 3 9 -0.000001854 0.000001284 -0.000000366 4 8 0.000001317 0.000000662 -0.000000014 5 1 0.000001423 0.000000787 -0.000000057 6 7 -0.000000608 0.000002230 -0.000000389 7 7 0.000000717 0.000001628 -0.000000249 8 7 -0.000000015 0.000002076 -0.000000239 9 7 0.000000235 0.000000049 -0.000000097 10 7 -0.000000379 -0.000001662 0.000000162 11 6 0.000000416 0.000001789 -0.000000309 12 6 -0.000000816 0.000002471 -0.000000466 13 6 0.000000043 0.000002122 -0.000000305 14 6 0.000000284 0.000000950 -0.000000134 15 6 -0.000000551 0.000000058 0.000000076 16 6 -0.000000338 -0.000001000 0.000000069 17 6 -0.000000964 -0.000001667 0.000000175 18 6 -0.000002102 -0.000001560 0.000000190 19 6 -0.000002646 -0.000000597 -0.000000030 20 6 -0.000001814 0.000000321 -0.000000146 21 6 -0.000000075 0.000000707 -0.000000127 22 6 0.000000550 0.000000134 0.000000076 23 6 0.000001867 -0.000001014 0.000000181 24 6 0.000000983 -0.000000619 0.000000076 25 6 0.000000683 -0.000000822 0.000000184 26 6 0.000001333 -0.000001335 0.000000392 27 6 0.000001186 -0.000001284 0.000000326 28 6 0.000000107 -0.000001183 0.000000255 29 6 -0.000000734 -0.000000901 0.000000300 30 6 -0.000000292 -0.000000443 0.000000129 31 6 -0.000000109 -0.000001550 0.000000022 32 1 0.000000858 0.000001467 -0.000000153 33 1 -0.000001527 0.000002876 -0.000000501 34 1 0.000000631 -0.000001217 0.000000229 35 1 -0.000002536 -0.000002278 0.000000174 36 1 -0.000000661 0.000001187 -0.000000222 37 1 0.000002569 -0.000001345 0.000000340 38 1 0.000002217 -0.000001433 0.000000307 39 1 0.000001747 -0.000001819 0.000000310 40 1 -0.000001423 -0.000000659 -0.000000016 41 1 -0.000000916 -0.000000245 -0.000000037 42 1 -0.000000733 0.000002451 -0.000000405 43 1 0.000000701 0.000002666 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000001137 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 0.000000059 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 78 117 DE= -1.77D-11 DEPred=-6.24D-12 R= 2.84D+00 Trust test= 2.84D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00141 0.00234 0.00433 0.00844 0.01044 Eigenvalues --- 0.01337 0.01638 0.01682 0.01692 0.01818 Eigenvalues --- 0.01902 0.01924 0.02006 0.02080 0.02098 Eigenvalues --- 0.02130 0.02147 0.02158 0.02188 0.02198 Eigenvalues --- 0.02208 0.02247 0.02288 0.02378 0.02478 Eigenvalues --- 0.02531 0.02551 0.02629 0.02655 0.03310 Eigenvalues --- 0.03425 0.03655 0.04601 0.05163 0.05794 Eigenvalues --- 0.05820 0.06103 0.06350 0.07149 0.07551 Eigenvalues --- 0.08309 0.08940 0.09231 0.10384 0.12308 Eigenvalues --- 0.13299 0.14385 0.15343 0.15825 0.15947 Eigenvalues --- 0.16004 0.16013 0.16034 0.16036 0.16147 Eigenvalues --- 0.16205 0.17276 0.18289 0.20431 0.21592 Eigenvalues --- 0.21999 0.22332 0.22664 0.22967 0.23749 Eigenvalues --- 0.23838 0.24278 0.24521 0.24705 0.25019 Eigenvalues --- 0.25171 0.25707 0.25954 0.27228 0.28730 Eigenvalues --- 0.29127 0.29866 0.30363 0.31466 0.32624 Eigenvalues --- 0.33281 0.33493 0.34270 0.34647 0.34908 Eigenvalues --- 0.35115 0.35230 0.35313 0.35392 0.35441 Eigenvalues --- 0.35460 0.35540 0.35643 0.35914 0.35922 Eigenvalues --- 0.36089 0.36823 0.37791 0.40167 0.42357 Eigenvalues --- 0.42493 0.42757 0.45712 0.45989 0.46116 Eigenvalues --- 0.46685 0.47918 0.48474 0.48968 0.49766 Eigenvalues --- 0.51055 0.51552 0.51943 0.52432 0.53845 Eigenvalues --- 0.55041 0.55944 0.57032 0.59566 0.61185 Eigenvalues --- 0.64385 0.67388 1.29745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-6.52515514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17379 0.82621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 -0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 0.00000 2.49678 R11 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 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D55 -2.44256 -0.00000 0.00000 -0.00000 -0.00000 -2.44256 D56 0.53889 0.00000 0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 0.00000 0.00000 -0.00000 -0.00000 1.27786 D58 -2.02389 0.00000 0.00000 -0.00000 -0.00000 -2.02389 D59 -0.19088 -0.00000 0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 -0.00000 -0.00000 0.00000 0.00000 2.32854 D62 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D63 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 -0.00000 -0.00000 0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 -0.00000 0.00000 -0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51686 0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 -0.00000 0.00000 0.00000 2.62169 D73 2.71971 -0.00000 -0.00000 0.00000 0.00000 2.71971 D74 -0.25449 -0.00000 -0.00000 0.00000 0.00000 -0.25449 D75 -0.14572 -0.00000 0.00001 -0.00000 0.00000 -0.14571 D76 2.98317 0.00000 0.00001 -0.00000 0.00000 2.98317 D77 1.17053 -0.00000 0.00001 -0.00000 0.00000 1.17053 D78 -1.98377 0.00000 0.00001 -0.00000 0.00000 -1.98376 D79 -2.75770 -0.00000 0.00001 -0.00000 0.00000 -2.75769 D80 0.37119 -0.00000 0.00001 -0.00000 0.00000 0.37119 D81 0.01200 0.00000 -0.00000 0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 -0.00000 0.00000 0.00000 -3.13796 D83 -3.12437 0.00000 -0.00000 -0.00000 -0.00000 -3.12438 D84 0.00885 -0.00000 -0.00000 0.00000 -0.00000 0.00885 D85 -3.00618 -0.00000 -0.00003 -0.00000 -0.00003 -3.00621 D86 0.13609 -0.00000 -0.00002 -0.00000 -0.00003 0.13606 D87 0.14413 -0.00000 -0.00003 -0.00000 -0.00003 0.14410 D88 -2.99678 -0.00000 -0.00002 -0.00000 -0.00003 -2.99681 D89 -3.13338 0.00000 0.00000 -0.00000 -0.00000 -3.13338 D90 0.01861 -0.00000 -0.00000 -0.00000 -0.00000 0.01860 D91 0.00753 0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12366 -0.00000 -0.00000 -0.00000 -0.00000 -3.12367 D93 3.13487 -0.00000 -0.00000 0.00000 0.00000 3.13487 D94 -0.00555 -0.00000 0.00000 0.00000 0.00000 -0.00555 D95 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 -0.00000 0.00000 3.12748 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 -0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 0.00000 -0.00000 -3.14002 D103 3.13523 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D111 -3.13941 -0.00000 -0.00000 -0.00000 -0.00000 -3.13941 D112 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.110998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578320 5.333673 7.261299 2 9 0 -1.127510 7.968480 3.817413 3 9 0 3.875595 9.622276 3.827627 4 8 0 3.099142 5.642117 4.899175 5 1 0 3.278939 5.389134 3.971791 6 7 0 5.299212 7.394284 0.962002 7 7 0 4.424351 5.993433 2.492933 8 7 0 4.969126 7.070857 3.098480 9 7 0 2.035438 7.549762 8.474668 10 7 0 -0.329125 9.373861 15.482036 11 6 0 4.644328 6.235773 1.212872 12 6 0 5.481519 7.894417 2.169881 13 6 0 4.924533 7.192385 4.546626 14 6 0 3.516941 6.947930 5.055011 15 6 0 2.405372 8.022705 4.909239 16 6 0 1.045697 7.535083 4.562282 17 6 0 0.101554 8.395040 4.137218 18 6 0 0.338449 9.827069 4.264443 19 6 0 1.627543 10.192319 4.201393 20 6 0 2.655301 9.363442 4.345403 21 6 0 3.040045 7.600894 6.286248 22 6 0 2.257436 6.937829 7.349620 23 6 0 0.953176 5.546240 8.843937 24 6 0 1.296778 6.773812 9.340235 25 6 0 0.946970 7.315622 10.666763 26 6 0 0.339341 6.516322 11.643401 27 6 0 0.007459 7.041399 12.882031 28 6 0 0.286476 8.384019 13.162359 29 6 0 0.898608 9.190820 12.197706 30 6 0 1.225195 8.656082 10.960489 31 6 0 -0.054527 8.932877 14.447535 32 1 0 4.320311 5.552500 0.441546 33 1 0 5.958848 8.830775 2.419606 34 1 0 0.815532 6.482167 4.667153 35 1 0 -0.478123 10.462009 4.602271 36 1 0 3.661873 8.394623 6.688467 37 1 0 0.371210 4.766003 9.311844 38 1 0 0.130409 5.471065 11.442055 39 1 0 -0.461814 6.420061 13.636431 40 1 0 1.113007 10.229629 12.422649 41 1 0 1.699447 9.270418 10.204395 42 1 0 5.293355 8.179770 4.814268 43 1 0 5.569267 6.427023 4.988198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111171 0.000000 3 F 5.954804 5.269365 0.000000 4 O 2.826246 4.944367 4.194372 0.000000 5 H 3.703518 5.108195 4.277414 0.977941 0.000000 6 N 7.600810 7.055908 3.899031 4.838567 4.142579 7 N 5.592181 6.039720 3.905258 2.769404 1.965748 8 N 5.643087 6.204157 2.870053 2.963215 2.539212 9 N 2.567542 5.645315 5.410774 4.189836 5.146893 10 N 9.356388 11.776075 12.392200 11.733537 12.703619 11 C 6.840881 6.565061 4.346987 4.040898 3.192603 12 C 6.907598 6.811690 2.883160 4.265867 3.791396 13 C 4.692697 6.145022 2.742553 2.420677 2.508013 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667028 3.698146 2.426946 2.479641 2.928759 16 C 3.523434 2.337839 3.592272 2.813086 3.152959 17 C 4.616567 1.339712 3.980620 4.140615 4.377055 18 C 5.541574 2.408988 3.569895 5.053527 5.331735 19 C 5.742116 3.561350 2.349125 4.832892 5.084330 20 C 5.089340 4.066245 1.350631 3.788392 4.040252 21 C 2.868389 4.857858 3.290737 2.400890 3.210244 22 C 1.744223 4.999659 4.714778 2.896899 3.853785 23 C 1.714857 5.955035 7.093516 4.491716 5.401080 24 C 2.544650 6.148656 6.719590 4.924659 5.887826 25 C 3.990478 7.186326 7.789177 6.379462 7.346570 26 C 4.704950 8.093609 9.123507 7.339300 8.292491 27 C 6.080836 9.182316 10.178685 8.674243 9.634570 28 C 6.767273 9.460446 10.077315 9.149281 10.118830 29 C 6.301405 8.707960 8.894201 8.408579 9.369337 30 C 4.984687 7.551924 7.670455 7.023902 7.983278 31 C 8.201369 10.727573 11.344759 10.580449 11.550382 32 H 7.353599 6.849248 5.312852 4.622741 3.684260 33 H 7.406803 7.274193 2.636084 4.949113 4.629911 34 H 2.937767 2.589710 4.464199 2.444257 2.783276 35 H 6.131820 2.693583 4.501120 6.009686 6.344058 36 H 3.746831 5.600244 3.120451 3.330844 4.069389 37 H 2.446242 6.533819 8.120390 5.261258 6.112230 38 H 4.426516 8.121244 9.446612 7.186926 8.107083 39 H 6.781202 9.962623 11.192852 9.467061 10.414476 40 H 7.129266 9.175118 9.048489 9.032865 9.976906 41 H 4.916752 7.104946 6.747043 6.577923 7.510294 42 H 5.281072 6.501221 2.250407 3.355811 3.543344 43 H 4.721235 6.970914 3.798038 2.593361 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626478 6.143230 0.000000 10 N 15.698035 14.238667 13.664837 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827295 15.433466 12 C 1.319978 2.199025 1.342794 7.193372 14.600200 13 C 3.609803 2.430086 1.453920 4.889182 12.326515 14 C 4.486474 2.880746 2.439665 3.775064 11.375422 15 C 4.934563 3.746032 3.279893 3.615633 11.003960 16 C 5.574427 4.251375 4.213255 4.035662 11.158507 17 C 6.172452 5.211330 5.150310 4.823678 11.395108 18 C 6.436904 5.876190 5.513561 5.078572 11.246575 19 C 5.639487 5.326501 4.703841 5.040869 11.478299 20 C 4.723902 4.232982 3.487771 4.552416 11.529593 21 C 5.787411 4.346202 3.763530 2.408533 9.952750 22 C 7.089600 5.401371 5.044121 1.299799 8.874725 23 C 9.188482 7.251502 7.173743 2.306892 7.769128 24 C 9.305872 7.568107 7.248026 1.377289 6.864804 25 C 10.636287 8.980638 8.574180 2.458631 5.389956 26 C 11.809464 10.034530 9.734377 3.739735 4.831925 27 C 13.046619 11.337571 10.969816 4.878112 3.509088 28 C 13.227087 11.690747 11.177355 5.072406 2.596084 29 C 12.199750 10.809105 10.191136 4.224508 3.511077 30 C 10.870120 9.435243 8.851054 2.838969 4.834822 31 C 14.590730 13.100121 12.550109 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587243 16.199889 33 H 2.150171 3.226541 2.130195 7.327886 14.507261 34 H 5.887571 4.241422 4.478798 4.138248 11.253170 35 H 7.485993 6.960727 6.590434 5.458445 10.935061 36 H 6.039367 4.893831 4.043423 2.559217 9.706382 37 H 10.045543 8.026960 8.065921 3.349602 7.732664 38 H 11.842585 9.939697 9.776899 4.093348 5.635995 39 H 13.956350 12.175145 11.872955 5.844339 3.485513 40 H 12.526369 11.292015 10.572966 4.859950 3.488831 41 H 10.094554 8.810810 8.125447 2.462824 5.655025 42 H 3.931536 3.305122 2.068511 4.940593 12.117732 43 H 4.149552 2.779421 2.084640 5.089593 12.393366 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066964 3.616543 1.516420 0.000000 15 C 4.676450 4.121071 2.677142 1.553054 0.000000 16 C 5.084968 5.052645 3.893977 2.587388 1.485555 17 C 5.818164 5.750223 4.987496 3.821169 2.458094 18 C 6.383580 5.879924 5.296542 4.360877 2.818451 19 C 5.804008 4.925498 4.470898 3.850266 2.411076 20 C 4.852967 3.857258 3.146965 2.660951 1.475788 21 C 5.493307 4.794938 2.597010 1.473003 1.573814 22 C 6.621919 6.175717 3.877497 2.617573 2.674753 23 C 8.504893 8.400170 6.078516 4.784724 4.870688 24 C 8.806225 8.377458 6.026151 4.829346 4.735234 25 C 10.208457 9.648531 7.300156 6.183180 5.981303 26 C 11.287496 10.866864 8.476159 7.327368 7.203236 27 C 12.582482 12.059981 9.678811 8.578312 8.383218 28 C 12.899460 12.168105 9.857101 8.844623 8.528438 29 C 11.976197 11.101396 8.873603 7.931224 7.533696 30 C 10.609638 9.796491 7.547527 6.560835 6.197710 31 C 14.300696 13.508034 11.218215 10.242797 9.892350 32 H 1.080182 3.133707 4.461612 4.886377 5.452448 33 H 3.149318 1.080264 2.877210 4.056276 4.413439 34 H 5.162601 5.477431 4.171669 2.768569 2.226983 35 H 7.455776 6.930106 6.315237 5.339874 3.789324 36 H 5.967243 4.896829 2.761733 2.186802 2.209698 37 H 9.274325 9.322547 7.023346 5.725125 5.841819 38 H 11.206981 10.976348 8.572835 7.378622 7.373195 39 H 13.433222 12.999181 10.594045 9.473643 9.324864 40 H 12.412905 11.386674 9.261982 8.416088 7.936752 41 H 9.936240 8.986148 6.835916 5.934087 5.485780 42 H 4.143720 2.666386 1.087470 2.175094 2.893810 43 H 3.891680 3.178657 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364172 1.328181 0.000000 21 C 2.637009 3.726088 4.042546 3.613485 2.649809 22 C 3.097463 4.134105 4.642041 4.571631 3.881652 23 C 4.721930 5.567237 6.298822 6.602578 6.140445 24 C 4.844730 5.579277 6.000370 6.180882 5.787929 25 C 6.109222 6.671944 6.904156 7.109119 6.860871 26 C 7.188815 7.741377 8.087650 8.399757 8.168877 27 C 8.398802 8.849461 9.062689 9.375844 9.234553 28 C 8.675162 9.027042 9.014323 9.239444 9.182011 29 C 7.814269 8.138798 7.978424 8.091685 8.048256 30 C 6.498147 6.920097 6.855259 6.943147 6.804773 31 C 10.044030 10.325515 10.229827 10.459396 10.468124 32 H 5.624429 6.287760 6.981526 6.550982 5.704001 33 H 5.514429 6.119472 5.998743 4.877373 3.860809 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479058 4.380039 4.355794 3.681813 2.727956 37 H 5.539050 6.326088 7.147848 7.559100 7.142763 38 H 7.240800 7.868361 8.398581 8.772618 8.478688 39 H 9.265853 9.718692 10.004113 10.373779 10.232453 40 H 8.309661 8.546176 8.204774 8.237426 8.268667 41 H 5.939041 6.334838 6.119249 6.073805 5.937179 42 H 4.303687 5.240185 5.250429 4.226601 2.929205 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096654 4.721579 3.025699 2.507501 1.400684 27 C 7.281069 5.973331 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210206 4.268736 2.793873 29 C 6.485287 5.516005 4.953151 3.763722 2.421258 30 C 5.124025 4.129926 3.771592 2.484610 1.400184 31 C 8.829335 7.726951 6.624582 5.707197 4.232345 32 H 6.324203 7.341395 9.051950 9.477342 10.910687 33 H 4.998294 6.448933 8.781625 8.594248 9.768838 34 H 2.970097 3.079342 4.282573 4.706841 6.058650 35 H 4.837279 5.239376 6.648694 6.261100 6.979162 36 H 1.085567 2.128807 4.482898 3.905455 4.935766 37 H 4.930874 3.482096 1.079996 2.211058 2.944123 38 H 6.291621 4.839799 2.726319 2.734083 2.161073 39 H 8.226942 6.869235 5.072845 4.655651 3.406704 40 H 6.948319 6.154777 5.896343 4.634406 3.406191 41 H 4.465018 3.728547 4.034509 2.672443 2.145048 42 H 2.753040 4.145749 6.481579 6.199494 7.340948 43 H 3.075689 4.099446 6.078716 6.108571 7.375726 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927222 13.250780 13.642156 12.773124 11.395619 33 H 11.045993 12.168945 12.156568 11.015756 9.766508 34 H 6.992565 8.273448 8.721552 8.003307 6.670818 35 H 8.112596 8.971666 8.841819 7.823167 6.825658 36 H 6.254487 7.317526 7.301007 6.214602 4.925032 37 H 2.915611 4.249232 5.284286 5.308987 4.310456 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599208 9.712126 9.736590 8.651657 7.385990 43 H 8.464740 9.675937 9.927468 9.023891 7.714138 31 32 33 34 35 31 C 0.000000 32 H 15.057684 0.000000 33 H 13.447757 4.164686 0.000000 34 H 10.120220 5.568079 6.084498 0.000000 35 H 9.972307 8.027445 6.989960 4.185318 0.000000 36 H 8.620005 6.894579 4.867185 3.980559 5.076008 37 H 6.627172 9.741466 9.759457 4.971499 7.439485 38 H 4.588164 11.771707 11.254462 6.884113 8.488962 39 H 2.671707 14.061521 13.147380 9.059990 9.897154 40 H 2.672988 13.255533 11.202670 8.618566 7.983984 41 H 4.603759 10.770564 8.884746 6.262323 6.127437 42 H 11.043860 5.193270 2.569259 4.791075 6.209953 43 H 11.286514 4.795490 3.539415 4.764882 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604167 2.256744 0.000000 39 H 8.317325 4.704454 2.463048 0.000000 40 H 6.537951 6.330764 4.956914 4.297225 0.000000 41 H 4.120665 4.780231 4.292873 4.957263 2.486895 42 H 2.494097 7.490628 8.827267 10.679378 8.919904 43 H 3.224982 6.962233 8.493956 10.543525 9.465152 41 42 43 41 H 0.000000 42 H 6.569563 0.000000 43 H 7.090071 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253066 0.0636597 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4348937303 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000025 -0.000017 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3310 2656. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3230 3106. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001868 -0.000000462 0.000000173 2 9 -0.000000752 -0.000002802 0.000000365 3 9 -0.000002070 0.000001243 -0.000000280 4 8 0.000001335 0.000000684 -0.000000038 5 1 0.000001419 0.000000771 -0.000000041 6 7 -0.000000587 0.000002271 -0.000000396 7 7 0.000000758 0.000001664 -0.000000258 8 7 -0.000000039 0.000002060 -0.000000299 9 7 0.000000185 -0.000000058 0.000000083 10 7 -0.000000387 -0.000001635 0.000000270 11 6 0.000000386 0.000001687 -0.000000235 12 6 -0.000000829 0.000002502 -0.000000371 13 6 0.000000022 0.000002141 -0.000000297 14 6 0.000000261 0.000001049 -0.000000184 15 6 -0.000000598 0.000000122 -0.000000043 16 6 -0.000000248 -0.000000995 0.000000145 17 6 -0.000000889 -0.000001863 0.000000254 18 6 -0.000002117 -0.000001508 0.000000106 19 6 -0.000002347 -0.000000638 -0.000000025 20 6 -0.000001738 0.000000314 -0.000000188 21 6 -0.000000094 0.000000696 -0.000000095 22 6 0.000000586 0.000000072 -0.000000050 23 6 0.000001903 -0.000000808 0.000000256 24 6 0.000000916 -0.000000615 0.000000218 25 6 0.000000698 -0.000000807 0.000000140 26 6 0.000001478 -0.000001230 0.000000206 27 6 0.000001188 -0.000001459 0.000000306 28 6 0.000000120 -0.000001228 0.000000205 29 6 -0.000000665 -0.000000802 0.000000096 30 6 -0.000000388 -0.000000662 0.000000058 31 6 -0.000000158 -0.000001483 0.000000143 32 1 0.000000870 0.000001458 -0.000000183 33 1 -0.000001549 0.000002878 -0.000000516 34 1 0.000000625 -0.000001172 0.000000212 35 1 -0.000002629 -0.000002203 0.000000210 36 1 -0.000000662 0.000001197 -0.000000209 37 1 0.000002559 -0.000001349 0.000000337 38 1 0.000002256 -0.000001448 0.000000346 39 1 0.000001771 -0.000001836 0.000000377 40 1 -0.000001463 -0.000000608 0.000000010 41 1 -0.000000968 -0.000000223 -0.000000017 42 1 -0.000000738 0.000002426 -0.000000410 43 1 0.000000713 0.000002658 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002878 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000023 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 78 118 DE= -4.09D-12 DEPred=-2.11D-11 R= 1.94D-01 Trust test= 1.94D-01 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00124 0.00276 0.00415 0.00851 0.01051 Eigenvalues --- 0.01339 0.01637 0.01684 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02005 0.02079 0.02098 Eigenvalues --- 0.02127 0.02147 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03440 0.03671 0.04562 0.05166 0.05781 Eigenvalues --- 0.05803 0.06126 0.06353 0.07144 0.07471 Eigenvalues --- 0.08305 0.08913 0.09228 0.10393 0.12299 Eigenvalues --- 0.13353 0.14380 0.15307 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16208 0.17255 0.18313 0.20426 0.21607 Eigenvalues --- 0.22002 0.22315 0.22632 0.22963 0.23750 Eigenvalues --- 0.23827 0.24270 0.24523 0.24680 0.25024 Eigenvalues --- 0.25155 0.25708 0.25960 0.27355 0.28759 Eigenvalues --- 0.29193 0.29868 0.30646 0.31472 0.32626 Eigenvalues --- 0.33284 0.33494 0.34274 0.34648 0.34906 Eigenvalues --- 0.35129 0.35228 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35915 0.35923 Eigenvalues --- 0.36093 0.36817 0.37794 0.40038 0.42340 Eigenvalues --- 0.42493 0.42667 0.45754 0.46097 0.46131 Eigenvalues --- 0.46715 0.47920 0.48569 0.48981 0.49596 Eigenvalues --- 0.51030 0.51630 0.52108 0.52417 0.53860 Eigenvalues --- 0.55105 0.55938 0.57046 0.59534 0.61162 Eigenvalues --- 0.64384 0.67363 1.29747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-6.66175667D-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: 0.81701 0.18299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 -0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 0.00000 -0.00000 2.60270 R15 2.18757 0.00000 -0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 0.00000 2.06702 R21 2.93485 -0.00000 -0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 -0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 0.00000 -0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 0.00000 -0.00000 0.00000 0.00000 2.09538 A7 2.27737 -0.00000 -0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 0.00000 -0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 -0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 -0.00000 0.00000 -0.00000 2.15785 A11 2.12451 0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 -0.00000 -0.00000 0.00000 -0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 -0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 -0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 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0.00000 3.08565 D55 -2.44256 0.00000 0.00000 0.00000 0.00000 -2.44255 D56 0.53889 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 0.00000 0.00000 0.00000 0.00000 1.27786 D58 -2.02389 0.00000 0.00000 0.00000 0.00000 -2.02389 D59 -0.19088 0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 0.00000 -0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 -0.00000 0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 -0.00000 0.00000 0.00000 0.00000 -2.40518 D71 -0.28359 0.00000 -0.00000 0.00000 0.00000 -0.28359 D72 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 D73 2.71971 0.00000 -0.00000 -0.00000 -0.00000 2.71971 D74 -0.25449 0.00000 -0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14571 0.00000 -0.00000 -0.00000 -0.00000 -0.14572 D76 2.98317 -0.00000 -0.00000 -0.00000 -0.00000 2.98317 D77 1.17053 0.00000 -0.00000 -0.00000 -0.00000 1.17053 D78 -1.98376 -0.00000 -0.00000 -0.00000 -0.00000 -1.98377 D79 -2.75769 0.00000 -0.00000 -0.00000 -0.00000 -2.75770 D80 0.37119 0.00000 -0.00000 -0.00000 -0.00000 0.37119 D81 0.01200 0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 0.00000 -0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 -0.00000 0.00000 0.00000 0.00000 -3.12438 D84 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D85 -3.00621 0.00000 0.00001 -0.00000 0.00000 -3.00620 D86 0.13606 0.00000 0.00000 -0.00000 0.00000 0.13607 D87 0.14410 0.00000 0.00001 -0.00000 0.00000 0.14411 D88 -2.99681 0.00000 0.00001 -0.00000 0.00000 -2.99681 D89 -3.13338 -0.00000 0.00000 -0.00000 -0.00000 -3.13338 D90 0.01860 -0.00000 0.00000 -0.00000 0.00000 0.01860 D91 0.00753 -0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 0.00000 0.00000 -0.00000 0.00000 -3.12367 D93 3.13487 0.00000 -0.00000 0.00000 0.00000 3.13487 D94 -0.00555 0.00000 -0.00000 0.00000 0.00000 -0.00555 D95 -0.00606 0.00000 -0.00000 0.00000 0.00000 -0.00606 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 -0.00000 -0.00000 0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 0.00000 -0.00000 0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13941 0.00000 0.00000 -0.00000 -0.00000 -3.13941 D112 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.274143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578315 5.333675 7.261297 2 9 0 -1.127511 7.968483 3.817412 3 9 0 3.875594 9.622276 3.827624 4 8 0 3.099140 5.642118 4.899174 5 1 0 3.278940 5.389134 3.971791 6 7 0 5.299216 7.394281 0.962003 7 7 0 4.424355 5.993430 2.492935 8 7 0 4.969127 7.070856 3.098481 9 7 0 2.035436 7.549763 8.474667 10 7 0 -0.329120 9.373858 15.482039 11 6 0 4.644333 6.235768 1.212874 12 6 0 5.481520 7.894416 2.169882 13 6 0 4.924532 7.192386 4.546627 14 6 0 3.516939 6.947931 5.055010 15 6 0 2.405371 8.022706 4.909238 16 6 0 1.045695 7.535085 4.562280 17 6 0 0.101553 8.395043 4.137217 18 6 0 0.338448 9.827072 4.264442 19 6 0 1.627543 10.192320 4.201392 20 6 0 2.655301 9.363443 4.345401 21 6 0 3.040043 7.600895 6.286248 22 6 0 2.257433 6.937830 7.349619 23 6 0 0.953172 5.546242 8.843935 24 6 0 1.296776 6.773813 9.340234 25 6 0 0.946969 7.315622 10.666763 26 6 0 0.339344 6.516321 11.643403 27 6 0 0.007464 7.041397 12.882033 28 6 0 0.286478 8.384017 13.162361 29 6 0 0.898606 9.190820 12.197706 30 6 0 1.225191 8.656083 10.960488 31 6 0 -0.054523 8.932874 14.447537 32 1 0 4.320319 5.552494 0.441549 33 1 0 5.958846 8.830775 2.419606 34 1 0 0.815531 6.482169 4.667151 35 1 0 -0.478122 10.462011 4.602271 36 1 0 3.661871 8.394624 6.688466 37 1 0 0.371205 4.766006 9.311842 38 1 0 0.130415 5.471063 11.442057 39 1 0 -0.461806 6.420057 13.636434 40 1 0 1.113003 10.229630 12.422648 41 1 0 1.699439 9.270420 10.204393 42 1 0 5.293354 8.179771 4.814268 43 1 0 5.569266 6.427025 4.988201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111169 0.000000 3 F 5.954804 5.269364 0.000000 4 O 2.826246 4.944367 4.194372 0.000000 5 H 3.703518 5.108198 4.277414 0.977941 0.000000 6 N 7.600809 7.055912 3.899032 4.838567 4.142578 7 N 5.592181 6.039726 3.905260 2.769404 1.965748 8 N 5.643088 6.204160 2.870054 2.963214 2.539211 9 N 2.567542 5.645316 5.410776 4.189836 5.146894 10 N 9.356388 11.776079 12.392204 11.733537 12.703619 11 C 6.840882 6.565068 4.346989 4.040898 3.192603 12 C 6.907598 6.811691 2.883159 4.265867 3.791395 13 C 4.692697 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667028 3.698146 2.426946 2.479641 2.928759 16 C 3.523432 2.337839 3.592271 2.813086 3.152961 17 C 4.616565 1.339712 3.980620 4.140616 4.377058 18 C 5.541572 2.408988 3.569895 5.053528 5.331737 19 C 5.742114 3.561350 2.349125 4.832892 5.084332 20 C 5.089339 4.066245 1.350631 3.788392 4.040252 21 C 2.868389 4.857858 3.290738 2.400890 3.210244 22 C 1.744223 4.999658 4.714779 2.896899 3.853785 23 C 1.714857 5.955034 7.093517 4.491716 5.401080 24 C 2.544650 6.148656 6.719592 4.924659 5.887826 25 C 3.990478 7.186327 7.789179 6.379462 7.346570 26 C 4.704950 8.093613 9.123509 7.339300 8.292490 27 C 6.080835 9.182320 10.178688 8.674242 9.634570 28 C 6.767273 9.460449 10.077318 9.149280 10.118830 29 C 6.301405 8.707960 8.894205 8.408579 9.369337 30 C 4.984687 7.551923 7.670458 7.023902 7.983278 31 C 8.201368 10.727577 11.344762 10.580449 11.550382 32 H 7.353600 6.849257 5.312854 4.622741 3.684259 33 H 7.406803 7.274192 2.636082 4.949112 4.629910 34 H 2.937766 2.589710 4.464198 2.444257 2.783278 35 H 6.131818 2.693583 4.501120 6.009686 6.344061 36 H 3.746832 5.600243 3.120453 3.330844 4.069389 37 H 2.446242 6.533818 8.120391 5.261258 6.112230 38 H 4.426516 8.121249 9.446614 7.186925 8.107082 39 H 6.781202 9.962629 11.192854 9.467060 10.414476 40 H 7.129266 9.175117 9.048493 9.032866 9.976907 41 H 4.916751 7.104942 6.747046 6.577924 7.510295 42 H 5.281072 6.501221 2.250407 3.355811 3.543344 43 H 4.721236 6.970915 3.798038 2.593362 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626479 6.143230 0.000000 10 N 15.698036 14.238667 13.664836 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433468 12 C 1.319978 2.199025 1.342794 7.193372 14.600199 13 C 3.609803 2.430086 1.453920 4.889181 12.326513 14 C 4.486474 2.880747 2.439665 3.775064 11.375422 15 C 4.934564 3.746035 3.279894 3.615634 11.003962 16 C 5.574429 4.251380 4.213257 4.035663 11.158510 17 C 6.172455 5.211336 5.150313 4.823679 11.395111 18 C 6.436908 5.876196 5.513563 5.078572 11.246579 19 C 5.639490 5.326506 4.703843 5.040870 11.478302 20 C 4.723904 4.232986 3.487772 4.552417 11.529596 21 C 5.787412 4.346203 3.763530 2.408533 9.952750 22 C 7.089600 5.401372 5.044121 1.299799 8.874725 23 C 9.188482 7.251503 7.173743 2.306892 7.769127 24 C 9.305873 7.568108 7.248026 1.377289 6.864804 25 C 10.636287 8.980638 8.574179 2.458631 5.389956 26 C 11.809464 10.034529 9.734376 3.739735 4.831924 27 C 13.046619 11.337571 10.969815 4.878112 3.509088 28 C 13.227088 11.690747 11.177355 5.072406 2.596084 29 C 12.199751 10.809106 10.191137 4.224508 3.511077 30 C 10.870121 9.435244 8.851054 2.838970 4.834822 31 C 14.590730 13.100121 12.550109 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199891 33 H 2.150171 3.226541 2.130195 7.327885 14.507261 34 H 5.887572 4.241426 4.478799 4.138249 11.253173 35 H 7.485997 6.960733 6.590436 5.458445 10.935065 36 H 6.039368 4.893832 4.043423 2.559217 9.706381 37 H 10.045543 8.026960 8.065921 3.349602 7.732664 38 H 11.842584 9.939696 9.776897 4.093348 5.635995 39 H 13.956349 12.175144 11.872953 5.844338 3.485513 40 H 12.526371 11.292017 10.572967 4.859951 3.488831 41 H 10.094556 8.810812 8.125449 2.462824 5.655025 42 H 3.931536 3.305122 2.068511 4.940593 12.117730 43 H 4.149552 2.779420 2.084640 5.089591 12.393362 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066965 3.616542 1.516420 0.000000 15 C 4.676452 4.121071 2.677142 1.553053 0.000000 16 C 5.084972 5.052646 3.893977 2.587388 1.485555 17 C 5.818169 5.750224 4.987496 3.821169 2.458094 18 C 6.383586 5.879925 5.296542 4.360877 2.818451 19 C 5.804013 4.925499 4.470898 3.850266 2.411076 20 C 4.852970 3.857258 3.146965 2.660951 1.475788 21 C 5.493308 4.794938 2.597010 1.473003 1.573814 22 C 6.621920 6.175717 3.877497 2.617573 2.674753 23 C 8.504894 8.400169 6.078516 4.784724 4.870688 24 C 8.806226 8.377457 6.026151 4.829347 4.735235 25 C 10.208457 9.648531 7.300155 6.183180 5.981304 26 C 11.287496 10.866863 8.476157 7.327367 7.203238 27 C 12.582482 12.059980 9.678809 8.578312 8.383220 28 C 12.899462 12.168104 9.857099 8.844623 8.528440 29 C 11.976199 11.101397 8.873603 7.931224 7.533697 30 C 10.609639 9.796491 7.547527 6.560836 6.197711 31 C 14.300697 13.508034 11.218213 10.242797 9.892352 32 H 1.080182 3.133707 4.461612 4.886378 5.452451 33 H 3.149318 1.080264 2.877210 4.056275 4.413437 34 H 5.162603 5.477431 4.171669 2.768569 2.226983 35 H 7.455782 6.930108 6.315237 5.339874 3.789324 36 H 5.967244 4.896829 2.761733 2.186802 2.209698 37 H 9.274326 9.322546 7.023346 5.725125 5.841819 38 H 11.206980 10.976347 8.572833 7.378621 7.373196 39 H 13.433222 12.999180 10.594042 9.473642 9.324866 40 H 12.412907 11.386676 9.261982 8.416088 7.936753 41 H 9.936243 8.986150 6.835917 5.934088 5.485781 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891680 3.178657 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042546 3.613484 2.649809 22 C 3.097463 4.134104 4.642040 4.571631 3.881652 23 C 4.721930 5.567236 6.298821 6.602577 6.140446 24 C 4.844731 5.579277 6.000371 6.180882 5.787930 25 C 6.109224 6.671945 6.904157 7.109120 6.860873 26 C 7.188818 7.741380 8.087653 8.399759 8.168879 27 C 8.398805 8.849464 9.062693 9.375847 9.234556 28 C 8.675164 9.027045 9.014325 9.239447 9.182014 29 C 7.814270 8.138798 7.978425 8.091686 8.048258 30 C 6.498147 6.920097 6.855258 6.943148 6.804774 31 C 10.044033 10.325518 10.229830 10.459399 10.468127 32 H 5.624434 6.287768 6.981535 6.550989 5.704006 33 H 5.514428 6.119471 5.998741 4.877372 3.860807 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380038 4.355793 3.681812 2.727957 37 H 5.539050 6.326086 7.147846 7.559099 7.142763 38 H 7.240804 7.868365 8.398585 8.772621 8.478690 39 H 9.265857 9.718697 10.004118 10.373782 10.232456 40 H 8.309662 8.546175 8.204774 8.237426 8.268669 41 H 5.939040 6.334836 6.119246 6.073803 5.937180 42 H 4.303687 5.240184 5.250428 4.226599 2.929204 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540363 1.474992 0.000000 26 C 6.096654 4.721579 3.025699 2.507501 1.400684 27 C 7.281068 5.973331 4.408637 3.778659 2.421836 28 C 7.448244 6.305877 5.210206 4.268736 2.793873 29 C 6.485287 5.516005 4.953151 3.763722 2.421258 30 C 5.124026 4.129926 3.771591 2.484610 1.400184 31 C 8.829335 7.726951 6.624581 5.707197 4.232345 32 H 6.324204 7.341396 9.051951 9.477344 10.910688 33 H 4.998293 6.448932 8.781625 8.594247 9.768838 34 H 2.970097 3.079342 4.282573 4.706842 6.058652 35 H 4.837278 5.239374 6.648692 6.261100 6.979163 36 H 1.085567 2.128806 4.482898 3.905455 4.935765 37 H 4.930874 3.482096 1.079996 2.211058 2.944123 38 H 6.291620 4.839799 2.726319 2.734083 2.161073 39 H 8.226941 6.869235 5.072845 4.655651 3.406704 40 H 6.948319 6.154778 5.896342 4.634406 3.406191 41 H 4.465019 3.728547 4.034509 2.672443 2.145048 42 H 2.753040 4.145749 6.481579 6.199494 7.340947 43 H 3.075689 4.099445 6.078716 6.108570 7.375723 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927223 13.250781 13.642157 12.773127 11.395621 33 H 11.045991 12.168944 12.156567 11.015756 9.766508 34 H 6.992568 8.273451 8.721555 8.003309 6.670819 35 H 8.112599 8.971670 8.841822 7.823167 6.825657 36 H 6.254486 7.317525 7.301007 6.214602 4.925032 37 H 2.915612 4.249232 5.284286 5.308987 4.310455 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599207 9.712124 9.736589 8.651657 7.385990 43 H 8.464736 9.675932 9.927464 9.023889 7.714137 31 32 33 34 35 31 C 0.000000 32 H 15.057686 0.000000 33 H 13.447756 4.164686 0.000000 34 H 10.120222 5.568083 6.084497 0.000000 35 H 9.972310 8.027454 6.989959 4.185319 0.000000 36 H 8.620004 6.894580 4.867185 3.980559 5.076007 37 H 6.627171 9.741467 9.759457 4.971499 7.439483 38 H 4.588164 11.771707 11.254460 6.884117 8.488967 39 H 2.671707 14.061521 13.147378 9.059994 9.897160 40 H 2.672988 13.255535 11.202671 8.618567 7.983983 41 H 4.603758 10.770567 8.884747 6.262323 6.127433 42 H 11.043858 5.193271 2.569259 4.791075 6.209952 43 H 11.286510 4.795490 3.539416 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604166 2.256745 0.000000 39 H 8.317324 4.704454 2.463048 0.000000 40 H 6.537952 6.330763 4.956913 4.297225 0.000000 41 H 4.120667 4.780230 4.292873 4.957263 2.486895 42 H 2.494096 7.490628 8.827265 10.679375 8.919905 43 H 3.224981 6.962233 8.493951 10.543519 9.465151 41 42 43 41 H 0.000000 42 H 6.569564 0.000000 43 H 7.090071 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253065 0.0636597 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4347657381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000007 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1327 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2498 1725. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001901 -0.000000468 0.000000163 2 9 -0.000000818 -0.000002817 0.000000347 3 9 -0.000002158 0.000001219 -0.000000237 4 8 0.000001346 0.000000674 -0.000000034 5 1 0.000001406 0.000000758 -0.000000045 6 7 -0.000000591 0.000002301 -0.000000400 7 7 0.000000735 0.000001673 -0.000000228 8 7 -0.000000051 0.000002054 -0.000000358 9 7 0.000000157 -0.000000050 0.000000088 10 7 -0.000000440 -0.000001590 0.000000278 11 6 0.000000362 0.000001724 -0.000000195 12 6 -0.000000759 0.000002462 -0.000000358 13 6 0.000000032 0.000002144 -0.000000279 14 6 0.000000240 0.000001077 -0.000000159 15 6 -0.000000641 0.000000219 -0.000000126 16 6 -0.000000144 -0.000001021 0.000000203 17 6 -0.000000876 -0.000001891 0.000000269 18 6 -0.000002131 -0.000001530 0.000000080 19 6 -0.000002247 -0.000000584 -0.000000057 20 6 -0.000001705 0.000000252 -0.000000158 21 6 -0.000000049 0.000000678 -0.000000106 22 6 0.000000581 0.000000070 -0.000000076 23 6 0.000001922 -0.000000808 0.000000278 24 6 0.000000896 -0.000000597 0.000000231 25 6 0.000000701 -0.000000806 0.000000126 26 6 0.000001467 -0.000001217 0.000000190 27 6 0.000001143 -0.000001448 0.000000284 28 6 0.000000100 -0.000001190 0.000000257 29 6 -0.000000632 -0.000000823 0.000000105 30 6 -0.000000357 -0.000000678 0.000000073 31 6 -0.000000094 -0.000001558 0.000000072 32 1 0.000000839 0.000001477 -0.000000184 33 1 -0.000001544 0.000002856 -0.000000526 34 1 0.000000611 -0.000001147 0.000000205 35 1 -0.000002662 -0.000002187 0.000000221 36 1 -0.000000677 0.000001176 -0.000000213 37 1 0.000002573 -0.000001351 0.000000336 38 1 0.000002232 -0.000001439 0.000000344 39 1 0.000001737 -0.000001827 0.000000359 40 1 -0.000001438 -0.000000617 0.000000015 41 1 -0.000000937 -0.000000233 0.000000009 42 1 -0.000000734 0.000002401 -0.000000422 43 1 0.000000703 0.000002662 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 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 0.000000177 RMS 0.000000045 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 78 119 DE= 7.73D-12 DEPred=-1.27D-12 R=-6.07D+00 Trust test=-6.07D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00126 0.00276 0.00415 0.00850 0.01051 Eigenvalues --- 0.01338 0.01637 0.01684 0.01690 0.01818 Eigenvalues --- 0.01902 0.01925 0.02005 0.02079 0.02098 Eigenvalues --- 0.02127 0.02147 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02548 0.02628 0.02654 0.03307 Eigenvalues --- 0.03440 0.03669 0.04558 0.05168 0.05780 Eigenvalues --- 0.05802 0.06121 0.06353 0.07144 0.07471 Eigenvalues --- 0.08305 0.08910 0.09228 0.10383 0.12299 Eigenvalues --- 0.13353 0.14370 0.15306 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16207 0.17253 0.18307 0.20429 0.21606 Eigenvalues --- 0.22002 0.22315 0.22633 0.22963 0.23750 Eigenvalues --- 0.23827 0.24269 0.24523 0.24680 0.25024 Eigenvalues --- 0.25155 0.25705 0.25960 0.27352 0.28752 Eigenvalues --- 0.29188 0.29867 0.30647 0.31461 0.32619 Eigenvalues --- 0.33283 0.33494 0.34273 0.34648 0.34905 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35915 0.35922 Eigenvalues --- 0.36093 0.36817 0.37786 0.40023 0.42340 Eigenvalues --- 0.42493 0.42665 0.45753 0.46096 0.46131 Eigenvalues --- 0.46712 0.47920 0.48569 0.48973 0.49597 Eigenvalues --- 0.51031 0.51627 0.52106 0.52411 0.53861 Eigenvalues --- 0.55105 0.55938 0.57045 0.59533 0.61157 Eigenvalues --- 0.64382 0.67343 1.29742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.67191756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26152347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78883 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 -0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 -0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 -0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 -0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27737 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 -0.00000 0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A26 2.03739 -0.00000 0.00000 -0.00000 -0.00000 2.03739 A27 2.14523 0.00000 0.00000 -0.00000 -0.00000 2.14523 A28 1.94333 0.00000 0.00000 0.00000 0.00000 1.94333 A29 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10538 0.00000 0.00000 0.00000 0.00000 2.10538 A31 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A32 2.08413 0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A35 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 -0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00400 -0.00000 0.00000 0.00000 0.00000 2.00400 A38 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 0.00000 0.00000 -0.00000 -0.00000 2.18573 A40 2.17565 -0.00000 0.00000 -0.00000 -0.00000 2.17565 A41 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06414 A42 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A43 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A44 2.18236 -0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 0.00000 0.00000 -0.00000 -0.00000 2.03573 A46 2.13696 -0.00000 0.00000 -0.00000 -0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A49 1.99360 -0.00000 0.00000 -0.00000 -0.00000 1.99360 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93318 A53 2.10219 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A54 2.24781 -0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 -0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 -0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 -0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10538 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 0.00000 0.00000 -0.01256 D4 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0.00001 0.00001 1.19223 D23 2.26932 0.00000 0.00000 0.00001 0.00001 2.26932 D24 0.12002 0.00000 0.00000 0.00001 0.00001 0.12003 D25 -1.95875 0.00000 0.00000 0.00001 0.00001 -1.95875 D26 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D27 -3.13675 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D28 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00362 D29 -3.13754 0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.18935 0.00000 0.00000 0.00000 0.00000 1.18935 D31 -1.32371 0.00000 0.00000 0.00000 0.00000 -1.32371 D32 -2.62643 0.00000 0.00000 0.00001 0.00001 -2.62642 D33 -2.98732 -0.00000 0.00000 0.00000 0.00000 -2.98732 D34 0.78280 0.00000 0.00000 0.00000 0.00000 0.78281 D35 -0.51991 -0.00000 0.00000 0.00000 0.00000 -0.51990 D36 -0.88286 0.00000 0.00000 0.00000 0.00000 -0.88286 D37 2.88726 0.00000 0.00000 0.00000 0.00000 2.88727 D38 1.58455 0.00000 0.00000 0.00000 0.00000 1.58455 D39 -0.04596 0.00000 0.00000 0.00000 0.00000 -0.04596 D40 -2.56341 0.00000 0.00000 0.00000 0.00000 -2.56341 D41 2.45548 0.00000 0.00000 -0.00000 -0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38610 -0.00000 0.00000 -0.00000 -0.00000 -2.38611 D46 0.20133 0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 0.00000 0.00000 0.00001 0.00001 -2.89081 D48 0.26532 0.00000 0.00000 0.00001 0.00001 0.26533 D49 -0.30398 0.00000 0.00000 0.00000 0.00000 -0.30398 D50 2.85216 -0.00000 0.00000 0.00000 0.00000 2.85216 D51 2.26905 0.00000 0.00000 0.00001 0.00001 2.26906 D52 -0.85800 0.00000 0.00000 0.00001 0.00001 -0.85799 D53 0.10421 -0.00000 0.00000 -0.00001 -0.00001 0.10420 D54 3.08565 -0.00000 0.00000 -0.00001 -0.00001 3.08564 D55 -2.44255 0.00000 0.00000 -0.00001 -0.00001 -2.44256 D56 0.53889 -0.00000 0.00000 -0.00001 -0.00001 0.53888 D57 1.27786 0.00000 0.00000 -0.00001 -0.00001 1.27785 D58 -2.02389 0.00000 0.00000 -0.00001 -0.00001 -2.02390 D59 -0.19088 -0.00000 0.00000 -0.00000 -0.00000 -0.19089 D60 -2.54820 -0.00000 0.00000 -0.00000 -0.00000 -2.54821 D61 2.32854 -0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 0.00000 0.00000 -0.00000 -0.00000 0.53947 D69 0.51686 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71971 -0.00000 0.00000 0.00000 0.00000 2.71971 D74 -0.25449 0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14572 0.00000 0.00000 0.00002 0.00002 -0.14570 D76 2.98317 0.00000 0.00000 0.00002 0.00002 2.98319 D77 1.17053 -0.00000 0.00000 0.00002 0.00002 1.17055 D78 -1.98377 0.00000 0.00000 0.00002 0.00002 -1.98375 D79 -2.75770 -0.00000 0.00000 0.00002 0.00002 -2.75768 D80 0.37119 0.00000 0.00000 0.00002 0.00002 0.37121 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 0.00000 0.00000 -0.00001 -0.00001 -3.12439 D84 0.00885 -0.00000 0.00000 -0.00001 -0.00001 0.00884 D85 -3.00620 -0.00000 0.00000 -0.00010 -0.00010 -3.00631 D86 0.13607 -0.00000 0.00000 -0.00010 -0.00010 0.13596 D87 0.14411 -0.00000 0.00000 -0.00011 -0.00011 0.14400 D88 -2.99681 -0.00000 0.00000 -0.00011 -0.00011 -2.99691 D89 -3.13338 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 0.00000 0.00000 -0.00001 -0.00001 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00001 -0.00001 -3.12368 D93 3.13487 -0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00555 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00606 -0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13672 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00001 0.00001 3.12749 D100 -0.00910 0.00000 0.00000 0.00001 0.00001 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.343231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578374 5.333652 7.261319 2 9 0 -1.127514 7.968429 3.817436 3 9 0 3.875575 9.622279 3.827625 4 8 0 3.099165 5.642115 4.899179 5 1 0 3.278956 5.389135 3.971794 6 7 0 5.299189 7.394311 0.961990 7 7 0 4.424344 5.993452 2.492925 8 7 0 4.969122 7.070876 3.098471 9 7 0 2.035446 7.549761 8.474669 10 7 0 -0.329150 9.373884 15.482020 11 6 0 4.644309 6.235797 1.212863 12 6 0 5.481504 7.894440 2.169870 13 6 0 4.924538 7.192401 4.546617 14 6 0 3.516952 6.947932 5.055012 15 6 0 2.405372 8.022698 4.909247 16 6 0 1.045700 7.535060 4.562300 17 6 0 0.101547 8.395004 4.137233 18 6 0 0.338427 9.827037 4.264446 19 6 0 1.627517 10.192300 4.201391 20 6 0 2.655285 9.363434 4.345404 21 6 0 3.040058 7.600893 6.286252 22 6 0 2.257459 6.937822 7.349628 23 6 0 0.953221 5.546222 8.843953 24 6 0 1.296796 6.773805 9.340241 25 6 0 0.946975 7.315622 10.666763 26 6 0 0.339249 6.516353 11.643367 27 6 0 0.007361 7.041436 12.881992 28 6 0 0.286466 8.384031 13.162351 29 6 0 0.898692 9.190801 12.197732 30 6 0 1.225285 8.656057 10.960520 31 6 0 -0.054545 8.932895 14.447522 32 1 0 4.320287 5.552525 0.441538 33 1 0 5.958833 8.830798 2.419594 34 1 0 0.815546 6.482143 4.667180 35 1 0 -0.478150 10.461970 4.602272 36 1 0 3.661881 8.394627 6.688466 37 1 0 0.371277 4.765973 9.311867 38 1 0 0.130238 5.471117 11.441996 39 1 0 -0.461989 6.420121 13.636364 40 1 0 1.113159 10.229591 12.422698 41 1 0 1.699608 9.270370 10.204451 42 1 0 5.293355 8.179788 4.814258 43 1 0 5.569282 6.427043 4.988184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111184 0.000000 3 F 5.954805 5.269366 0.000000 4 O 2.826244 4.944363 4.194371 0.000000 5 H 3.703517 5.108187 4.277411 0.977941 0.000000 6 N 7.600810 7.055898 3.899024 4.838569 4.142582 7 N 5.592178 6.039701 3.905247 2.769403 1.965747 8 N 5.643086 6.204151 2.870047 2.963215 2.539213 9 N 2.567542 5.645301 5.410770 4.189838 5.146894 10 N 9.356390 11.776043 12.392188 11.733539 12.703620 11 C 6.840880 6.565041 4.346976 4.040898 3.192605 12 C 6.907599 6.811687 2.883156 4.265869 3.791399 13 C 4.692693 6.145020 2.742551 2.420676 2.508013 14 C 3.351384 4.913662 2.964324 1.379851 1.913074 15 C 3.667033 3.698146 2.426945 2.479642 2.928758 16 C 3.523441 2.337839 3.592273 2.813085 3.152955 17 C 4.616580 1.339712 3.980621 4.140613 4.377048 18 C 5.541590 2.408988 3.569895 5.053527 5.331729 19 C 5.742128 3.561351 2.349124 4.832891 5.084325 20 C 5.089346 4.066246 1.350631 3.788392 4.040248 21 C 2.868389 4.857859 3.290735 2.400890 3.210243 22 C 1.744223 4.999658 4.714776 2.896899 3.853785 23 C 1.714856 5.955033 7.093514 4.491715 5.401079 24 C 2.544651 6.148641 6.719586 4.924661 5.887827 25 C 3.990479 7.186303 7.789170 6.379465 7.346571 26 C 4.704951 8.093523 9.123497 7.339312 8.292499 27 C 6.080837 9.182235 10.178673 8.674252 9.634577 28 C 6.767276 9.460418 10.077305 9.149283 10.118832 29 C 6.301408 8.707989 8.894194 8.408574 9.369332 30 C 4.984690 7.551963 7.670450 7.023896 7.983272 31 C 8.201371 10.727543 11.344747 10.580451 11.550383 32 H 7.353598 6.849221 5.312838 4.622741 3.684260 33 H 7.406804 7.274199 2.636088 4.949115 4.629914 34 H 2.937770 2.589710 4.464200 2.444256 2.783275 35 H 6.131840 2.693582 4.501120 6.009687 6.344053 36 H 3.746830 5.600247 3.120449 3.330843 4.069389 37 H 2.446240 6.533825 8.120389 5.261256 6.112227 38 H 4.426517 8.121109 9.446604 7.186947 8.107100 39 H 6.781202 9.962506 11.192839 9.467075 10.414487 40 H 7.129269 9.175184 9.048483 9.032856 9.976897 41 H 4.916755 7.105043 6.747043 6.577910 7.510283 42 H 5.281068 6.501222 2.250406 3.355810 3.543345 43 H 4.721228 6.970911 3.798035 2.593359 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192468 6.626477 6.143232 0.000000 10 N 15.698030 14.238665 13.664838 7.617197 0.000000 11 C 1.354237 1.321240 2.087673 7.827292 15.433461 12 C 1.319978 2.199025 1.342794 7.193374 14.600198 13 C 3.609803 2.430087 1.453920 4.889188 12.326522 14 C 4.486474 2.880743 2.439665 3.775065 11.375422 15 C 4.934560 3.746024 3.279892 3.615626 11.003946 16 C 5.574425 4.251364 4.213253 4.035647 11.158484 17 C 6.172441 5.211312 5.150303 4.823667 11.395082 18 C 6.436888 5.876170 5.513552 5.078567 11.246553 19 C 5.639471 5.326482 4.703832 5.040866 11.478281 20 C 4.723893 4.232968 3.487765 4.552411 11.529578 21 C 5.787410 4.346198 3.763529 2.408533 9.952749 22 C 7.089599 5.401369 5.044121 1.299799 8.874724 23 C 9.188482 7.251500 7.173743 2.306892 7.769131 24 C 9.305873 7.568107 7.248029 1.377289 6.864805 25 C 10.636286 8.980638 8.574183 2.458631 5.389957 26 C 11.809472 10.034541 9.734396 3.739741 4.831924 27 C 13.046624 11.337580 10.969833 4.878116 3.509088 28 C 13.227084 11.690746 11.177358 5.072406 2.596084 29 C 12.199739 10.809095 10.191125 4.224502 3.511077 30 C 10.870110 9.435232 8.851041 2.838962 4.834822 31 C 14.590725 13.100120 12.550111 6.477351 1.157612 32 H 2.149719 2.100818 3.128205 8.587238 16.199881 33 H 2.150171 3.226541 2.130195 7.327890 14.507262 34 H 5.887575 4.241418 4.478800 4.138229 11.253144 35 H 7.485976 6.960707 6.590426 5.458442 10.935038 36 H 6.039365 4.893828 4.043422 2.559222 9.706383 37 H 10.045542 8.026956 8.065919 3.349602 7.732672 38 H 11.842602 9.939720 9.776933 4.093360 5.635993 39 H 13.956359 12.175160 11.872979 5.844344 3.485513 40 H 12.526351 11.291997 10.572944 4.859941 3.488831 41 H 10.094536 8.810789 8.125420 2.462809 5.655024 42 H 3.931536 3.305122 2.068511 4.940599 12.117737 43 H 4.149553 2.779424 2.084641 5.089605 12.393384 11 12 13 14 15 11 C 0.000000 12 C 2.089941 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066962 3.616544 1.516420 0.000000 15 C 4.676443 4.121072 2.677143 1.553054 0.000000 16 C 5.084959 5.052647 3.893976 2.587387 1.485554 17 C 5.818144 5.750219 4.987494 3.821168 2.458094 18 C 6.383556 5.879917 5.296541 4.360878 2.818451 19 C 5.803985 4.925490 4.470897 3.850266 2.411077 20 C 4.852952 3.857254 3.146964 2.660951 1.475788 21 C 5.493304 4.794938 2.597010 1.473002 1.573813 22 C 6.621917 6.175718 3.877499 2.617573 2.674751 23 C 8.504892 8.400171 6.078516 4.784724 4.870686 24 C 8.806224 8.377460 6.026157 4.829348 4.735227 25 C 10.208454 9.648533 7.300163 6.183181 5.981293 26 C 11.287501 10.866880 8.476189 7.327379 7.203215 27 C 12.582485 12.059993 9.678838 8.578321 8.383197 28 C 12.899457 12.168105 9.857108 8.844624 8.528426 29 C 11.976187 11.101385 8.873590 7.931216 7.533695 30 C 10.609628 9.796479 7.547510 6.560827 6.197713 31 C 14.300691 13.508033 11.218222 10.242797 9.892337 32 H 1.080182 3.133707 4.461612 4.886374 5.452438 33 H 3.149318 1.080264 2.877210 4.056279 4.413444 34 H 5.162598 5.477437 4.171669 2.768568 2.226983 35 H 7.455751 6.930099 6.315237 5.339876 3.789325 36 H 5.967239 4.896828 2.761733 2.186802 2.209698 37 H 9.274322 9.322546 7.023343 5.725123 5.841820 38 H 11.206995 10.976378 8.572886 7.378643 7.373167 39 H 13.433229 12.999201 10.594083 9.473656 9.324836 40 H 12.412889 11.386652 9.261954 8.416074 7.936758 41 H 9.936225 8.986124 6.835878 5.934070 5.485797 42 H 4.143719 2.666386 1.087470 2.175095 2.893812 43 H 3.891683 3.178656 1.093822 2.118454 3.544386 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637008 3.726090 4.042552 3.613490 2.649810 22 C 3.097459 4.134105 4.642046 4.571636 3.881652 23 C 4.721925 5.567237 6.298828 6.602583 6.140446 24 C 4.844717 5.579266 6.000366 6.180879 5.787925 25 C 6.109204 6.671925 6.904144 7.109111 6.860863 26 C 7.188765 7.741311 8.087589 8.399716 8.168853 27 C 8.398755 8.849398 9.062631 9.375804 9.234529 28 C 8.675141 9.027020 9.014304 9.239430 9.181999 29 C 7.814276 8.138820 7.978453 8.091703 8.048259 30 C 6.498161 6.920129 6.855298 6.943173 6.804781 31 C 10.044008 10.325491 10.229807 10.459380 10.468110 32 H 5.624415 6.287735 6.981496 6.550955 5.703983 33 H 5.514436 6.119477 5.998745 4.877374 3.860813 34 H 1.082869 2.109426 3.402668 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479058 4.380043 4.355803 3.681821 2.727960 37 H 5.539050 6.326094 7.147860 7.559109 7.142765 38 H 7.240728 7.868259 8.398488 8.772558 8.478656 39 H 9.265789 9.718603 10.004028 10.373721 10.232421 40 H 8.309687 8.546227 8.204835 8.237466 8.268679 41 H 5.939088 6.334920 6.119342 6.073869 5.937206 42 H 4.303688 5.240186 5.250432 4.226603 2.929207 43 H 4.676737 5.873083 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612463 2.216374 1.367957 0.000000 25 C 4.863256 3.586570 2.540365 1.474992 0.000000 26 C 6.096661 4.721584 3.025696 2.507502 1.400684 27 C 7.281074 5.973335 4.408637 3.778660 2.421836 28 C 7.448243 6.305877 5.210210 4.268737 2.793874 29 C 6.485280 5.516001 4.953157 3.763722 2.421258 30 C 5.124017 4.129922 3.771598 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707197 4.232345 32 H 6.324198 7.341391 9.051947 9.477339 10.910682 33 H 4.998296 6.448935 8.781627 8.594252 9.768842 34 H 2.970092 3.079332 4.282562 4.706822 6.058627 35 H 4.837287 5.239384 6.648704 6.261098 6.979151 36 H 1.085567 2.128807 4.482898 3.905458 4.935769 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291636 4.839810 2.726310 2.734086 2.161074 39 H 8.226950 6.869240 5.072842 4.655651 3.406704 40 H 6.948306 6.154771 5.896350 4.634406 3.406192 41 H 4.465003 3.728538 4.034518 2.672443 2.145048 42 H 2.753040 4.145750 6.481579 6.199499 7.340955 43 H 3.075691 4.099449 6.078718 6.108583 7.375741 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438472 2.456976 3.724753 32 H 11.927221 13.250777 13.642149 12.773115 11.395610 33 H 11.046012 12.168961 12.156570 11.015744 9.766495 34 H 6.992511 8.273398 8.721527 8.003309 6.670825 35 H 8.112525 8.971597 8.841800 7.823208 6.825711 36 H 6.254506 7.317542 7.301009 6.214589 4.925017 37 H 2.915604 4.249230 5.284294 5.309000 4.310468 38 H 1.084783 2.134148 3.386605 3.872687 3.402174 39 H 2.150181 1.084158 2.154487 3.405551 3.873815 40 H 3.872264 3.405595 2.153277 1.084293 2.150941 41 H 3.392000 3.873122 3.395842 2.149643 1.083514 42 H 8.599239 9.712152 9.736596 8.651641 7.385970 43 H 8.464791 9.675983 9.927485 9.023877 7.714117 31 32 33 34 35 31 C 0.000000 32 H 15.057677 0.000000 33 H 13.447757 4.164686 0.000000 34 H 10.120194 5.568074 6.084507 0.000000 35 H 9.972285 8.027413 6.989961 4.185318 0.000000 36 H 8.620006 6.894574 4.867186 3.980555 5.076020 37 H 6.627180 9.741462 9.759458 4.971492 7.439502 38 H 4.588163 11.771712 11.254497 6.884036 8.488850 39 H 2.671707 14.061519 13.147405 9.059923 9.897051 40 H 2.672988 13.255520 11.202645 8.618584 7.984067 41 H 4.603758 10.770553 8.884719 6.262360 6.127557 42 H 11.043865 5.193270 2.569259 4.791075 6.209957 43 H 11.286531 4.795493 3.539412 4.764880 7.280178 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604200 2.256718 0.000000 39 H 8.317348 4.704446 2.463046 0.000000 40 H 6.537927 6.330780 4.956913 4.297225 0.000000 41 H 4.120631 4.780247 4.292873 4.957262 2.486894 42 H 2.494096 7.490625 8.827319 10.679418 8.919870 43 H 3.224984 6.962230 8.494038 10.543591 9.465115 41 42 43 41 H 0.000000 42 H 6.569518 0.000000 43 H 7.090016 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253075 0.0636597 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4355517710 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000102 -0.000069 0.000046 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2235 2151. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2022 753. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001794 -0.000000426 0.000000180 2 9 -0.000000604 -0.000002776 0.000000406 3 9 -0.000001934 0.000001275 -0.000000316 4 8 0.000001309 0.000000638 0.000000026 5 1 0.000001402 0.000000771 -0.000000137 6 7 -0.000000675 0.000002273 -0.000000333 7 7 0.000000782 0.000001687 -0.000000267 8 7 -0.000000083 0.000002145 -0.000000236 9 7 0.000000340 -0.000000095 -0.000000039 10 7 -0.000000334 -0.000001701 0.000000117 11 6 0.000000425 0.000001577 -0.000000288 12 6 -0.000000753 0.000002426 -0.000000331 13 6 -0.000000024 0.000002109 -0.000000383 14 6 0.000000367 0.000001135 -0.000000149 15 6 -0.000000471 -0.000000171 -0.000000026 16 6 -0.000000434 -0.000000955 0.000000060 17 6 -0.000001017 -0.000001677 0.000000206 18 6 -0.000002017 -0.000001651 0.000000178 19 6 -0.000002694 -0.000000486 -0.000000041 20 6 -0.000001696 0.000000364 -0.000000150 21 6 -0.000000166 0.000000667 0.000000004 22 6 0.000000626 0.000000158 0.000000095 23 6 0.000001847 -0.000000932 0.000000181 24 6 0.000001003 -0.000000582 0.000000019 25 6 0.000000646 -0.000000827 0.000000242 26 6 0.000001465 -0.000001275 0.000000258 27 6 0.000001190 -0.000001470 0.000000288 28 6 0.000000144 -0.000001342 0.000000100 29 6 -0.000000647 -0.000000754 0.000000062 30 6 -0.000000408 -0.000000590 0.000000004 31 6 -0.000000282 -0.000001312 0.000000526 32 1 0.000000862 0.000001432 -0.000000234 33 1 -0.000001549 0.000002927 -0.000000509 34 1 0.000000622 -0.000001246 0.000000201 35 1 -0.000002540 -0.000002245 0.000000182 36 1 -0.000000685 0.000001270 -0.000000214 37 1 0.000002522 -0.000001347 0.000000365 38 1 0.000002301 -0.000001483 0.000000331 39 1 0.000001766 -0.000001836 0.000000406 40 1 -0.000001466 -0.000000581 0.000000029 41 1 -0.000000945 -0.000000213 -0.000000063 42 1 -0.000000721 0.000002488 -0.000000383 43 1 0.000000733 0.000002629 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002927 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000051 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 78 120 DE= 9.09D-12 DEPred=-3.34D-11 R=-2.72D-01 Trust test=-2.72D-01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00124 0.00276 0.00415 0.00851 0.01051 Eigenvalues --- 0.01339 0.01637 0.01684 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02005 0.02080 0.02098 Eigenvalues --- 0.02127 0.02147 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03670 0.04561 0.05167 0.05781 Eigenvalues --- 0.05803 0.06125 0.06353 0.07144 0.07471 Eigenvalues --- 0.08305 0.08912 0.09229 0.10394 0.12301 Eigenvalues --- 0.13353 0.14378 0.15307 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16208 0.17255 0.18312 0.20427 0.21606 Eigenvalues --- 0.22002 0.22315 0.22634 0.22963 0.23750 Eigenvalues --- 0.23827 0.24270 0.24523 0.24680 0.25024 Eigenvalues --- 0.25155 0.25707 0.25960 0.27352 0.28762 Eigenvalues --- 0.29196 0.29868 0.30645 0.31471 0.32630 Eigenvalues --- 0.33284 0.33495 0.34274 0.34649 0.34906 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35915 0.35923 Eigenvalues --- 0.36093 0.36818 0.37797 0.40042 0.42340 Eigenvalues --- 0.42493 0.42668 0.45754 0.46097 0.46131 Eigenvalues --- 0.46714 0.47919 0.48569 0.48981 0.49597 Eigenvalues --- 0.51030 0.51627 0.52105 0.52414 0.53861 Eigenvalues --- 0.55105 0.55938 0.57046 0.59535 0.61166 Eigenvalues --- 0.64384 0.67374 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.27045706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46222 0.53778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 0.00000 -0.00000 2.74751 R13 2.45626 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3.08565 D55 -2.44256 -0.00000 0.00000 0.00000 0.00000 -2.44256 D56 0.53888 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27785 -0.00000 0.00001 0.00000 0.00001 1.27785 D58 -2.02390 0.00000 0.00001 0.00000 0.00001 -2.02389 D59 -0.19089 0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54821 0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 -0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53947 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51686 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 0.00000 -0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 0.00000 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0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00001 0.00000 0.00001 -3.12367 D93 3.13488 0.00000 -0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13672 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00001 0.00000 -0.00001 3.12748 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13941 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.179049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578342 5.333665 7.261306 2 9 0 -1.127513 7.968457 3.817425 3 9 0 3.875584 9.622278 3.827623 4 8 0 3.099153 5.642117 4.899177 5 1 0 3.278948 5.389135 3.971792 6 7 0 5.299204 7.394295 0.961997 7 7 0 4.424350 5.993441 2.492930 8 7 0 4.969125 7.070865 3.098476 9 7 0 2.035442 7.549762 8.474668 10 7 0 -0.329135 9.373871 15.482029 11 6 0 4.644322 6.235782 1.212869 12 6 0 5.481513 7.894427 2.169876 13 6 0 4.924535 7.192393 4.546622 14 6 0 3.516945 6.947932 5.055011 15 6 0 2.405371 8.022702 4.909242 16 6 0 1.045697 7.535072 4.562290 17 6 0 0.101550 8.395024 4.137226 18 6 0 0.338438 9.827055 4.264446 19 6 0 1.627530 10.192310 4.201393 20 6 0 2.655293 9.363438 4.345402 21 6 0 3.040050 7.600894 6.286250 22 6 0 2.257445 6.937826 7.349623 23 6 0 0.953194 5.546233 8.843943 24 6 0 1.296786 6.773809 9.340237 25 6 0 0.946972 7.315622 10.666763 26 6 0 0.339299 6.516336 11.643386 27 6 0 0.007415 7.041415 12.882013 28 6 0 0.286472 8.384024 13.162356 29 6 0 0.898647 9.190811 12.197718 30 6 0 1.225236 8.656070 10.960503 31 6 0 -0.054534 8.932884 14.447529 32 1 0 4.320304 5.552509 0.441543 33 1 0 5.958841 8.830785 2.419600 34 1 0 0.815538 6.482156 4.667164 35 1 0 -0.478136 10.461991 4.602275 36 1 0 3.661876 8.394626 6.688466 37 1 0 0.371237 4.765991 9.311853 38 1 0 0.130332 5.471089 11.442028 39 1 0 -0.461893 6.420088 13.636400 40 1 0 1.113077 10.229611 12.422671 41 1 0 1.699520 9.270396 10.204420 42 1 0 5.293354 8.179780 4.814263 43 1 0 5.569274 6.427035 4.988193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111174 0.000000 3 F 5.954805 5.269365 0.000000 4 O 2.826246 4.944366 4.194372 0.000000 5 H 3.703518 5.108193 4.277413 0.977941 0.000000 6 N 7.600810 7.055907 3.899028 4.838568 4.142580 7 N 5.592180 6.039715 3.905254 2.769404 1.965747 8 N 5.643087 6.204157 2.870051 2.963215 2.539212 9 N 2.567542 5.645308 5.410774 4.189837 5.146894 10 N 9.356389 11.776060 12.392197 11.733538 12.703620 11 C 6.840881 6.565057 4.346982 4.040898 3.192604 12 C 6.907599 6.811691 2.883159 4.265868 3.791397 13 C 4.692696 6.145022 2.742553 2.420676 2.508013 14 C 3.351385 4.913663 2.964326 1.379851 1.913075 15 C 3.667029 3.698146 2.426946 2.479641 2.928758 16 C 3.523435 2.337839 3.592272 2.813086 3.152958 17 C 4.616570 1.339712 3.980620 4.140615 4.377053 18 C 5.541578 2.408988 3.569895 5.053527 5.331733 19 C 5.742119 3.561351 2.349125 4.832891 5.084328 20 C 5.089341 4.066246 1.350630 3.788392 4.040250 21 C 2.868389 4.857858 3.290737 2.400890 3.210244 22 C 1.744223 4.999657 4.714778 2.896899 3.853785 23 C 1.714856 5.955031 7.093516 4.491716 5.401080 24 C 2.544650 6.148647 6.719590 4.924660 5.887826 25 C 3.990478 7.186314 7.789176 6.379463 7.346571 26 C 4.704950 8.093568 9.123504 7.339305 8.292495 27 C 6.080836 9.182277 10.178681 8.674247 9.634573 28 C 6.767274 9.460432 10.077313 9.149282 10.118831 29 C 6.301406 8.707972 8.894200 8.408577 9.369335 30 C 4.984688 7.551940 7.670455 7.023899 7.983275 31 C 8.201369 10.727558 11.344756 10.580450 11.550382 32 H 7.353599 6.849241 5.312846 4.622741 3.684260 33 H 7.406804 7.274197 2.636086 4.949114 4.629912 34 H 2.937767 2.589710 4.464199 2.444257 2.783276 35 H 6.131825 2.693583 4.501120 6.009687 6.344057 36 H 3.746831 5.600245 3.120452 3.330844 4.069389 37 H 2.446241 6.533818 8.120390 5.261257 6.112229 38 H 4.426516 8.121181 9.446610 7.186936 8.107091 39 H 6.781202 9.962568 11.192847 9.467067 10.414481 40 H 7.129267 9.175147 9.048489 9.032861 9.976902 41 H 4.916753 7.104989 6.747045 6.577917 7.510289 42 H 5.281071 6.501221 2.250407 3.355810 3.543344 43 H 4.721233 6.970914 3.798037 2.593360 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626478 6.143231 0.000000 10 N 15.698034 14.238666 13.664837 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827295 15.433465 12 C 1.319978 2.199024 1.342794 7.193373 14.600199 13 C 3.609803 2.430087 1.453920 4.889184 12.326517 14 C 4.486474 2.880745 2.439665 3.775064 11.375422 15 C 4.934562 3.746029 3.279893 3.615631 11.003954 16 C 5.574428 4.251372 4.213255 4.035656 11.158497 17 C 6.172450 5.211325 5.150309 4.823672 11.395095 18 C 6.436901 5.876184 5.513559 5.078568 11.246564 19 C 5.639483 5.326495 4.703839 5.040867 11.478290 20 C 4.723899 4.232977 3.487769 4.552415 11.529587 21 C 5.787411 4.346201 3.763530 2.408533 9.952750 22 C 7.089600 5.401371 5.044121 1.299799 8.874725 23 C 9.188482 7.251502 7.173743 2.306892 7.769129 24 C 9.305873 7.568107 7.248027 1.377289 6.864805 25 C 10.636287 8.980638 8.574181 2.458631 5.389956 26 C 11.809468 10.034535 9.734386 3.739737 4.831925 27 C 13.046622 11.337575 10.969824 4.878114 3.509088 28 C 13.227086 11.690747 11.177356 5.072406 2.596084 29 C 12.199746 10.809101 10.191131 4.224505 3.511077 30 C 10.870116 9.435238 8.851048 2.838966 4.834822 31 C 14.590728 13.100121 12.550110 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587241 16.199886 33 H 2.150171 3.226541 2.130195 7.327888 14.507262 34 H 5.887573 4.241421 4.478799 4.138241 11.253160 35 H 7.485990 6.960721 6.590432 5.458442 10.935048 36 H 6.039367 4.893830 4.043423 2.559219 9.706382 37 H 10.045543 8.026958 8.065920 3.349602 7.732668 38 H 11.842593 9.939707 9.776914 4.093354 5.635994 39 H 13.956354 12.175152 11.872966 5.844341 3.485513 40 H 12.526362 11.292007 10.572956 4.859946 3.488831 41 H 10.094547 8.810801 8.125435 2.462817 5.655025 42 H 3.931536 3.305122 2.068511 4.940595 12.117734 43 H 4.149552 2.779422 2.084640 5.089597 12.393372 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066964 3.616543 1.516420 0.000000 15 C 4.676448 4.121072 2.677142 1.553054 0.000000 16 C 5.084966 5.052647 3.893977 2.587388 1.485554 17 C 5.818159 5.750223 4.987495 3.821169 2.458094 18 C 6.383574 5.879924 5.296542 4.360878 2.818451 19 C 5.804001 4.925496 4.470898 3.850266 2.411076 20 C 4.852962 3.857257 3.146965 2.660951 1.475788 21 C 5.493306 4.794939 2.597010 1.473003 1.573813 22 C 6.621919 6.175717 3.877498 2.617573 2.674752 23 C 8.504893 8.400170 6.078516 4.784724 4.870686 24 C 8.806225 8.377459 6.026154 4.829347 4.735231 25 C 10.208456 9.648532 7.300159 6.183180 5.981299 26 C 11.287498 10.866871 8.476172 7.327373 7.203227 27 C 12.582484 12.059986 9.678823 8.578316 8.383209 28 C 12.899459 12.168105 9.857103 8.844623 8.528433 29 C 11.976193 11.101391 8.873597 7.931220 7.533696 30 C 10.609634 9.796486 7.547519 6.560831 6.197712 31 C 14.300694 13.508034 11.218217 10.242797 9.892345 32 H 1.080182 3.133707 4.461613 4.886376 5.452445 33 H 3.149318 1.080264 2.877210 4.056277 4.413441 34 H 5.162600 5.477434 4.171669 2.768569 2.226983 35 H 7.455770 6.930106 6.315237 5.339874 3.789324 36 H 5.967242 4.896829 2.761733 2.186802 2.209698 37 H 9.274324 9.322546 7.023345 5.725124 5.841819 38 H 11.206987 10.976362 8.572858 7.378631 7.373182 39 H 13.433226 12.999190 10.594062 9.473649 9.324852 40 H 12.412898 11.386665 9.261969 8.416081 7.936756 41 H 9.936234 8.986138 6.835898 5.934079 5.485789 42 H 4.143719 2.666386 1.087470 2.175094 2.893810 43 H 3.891682 3.178656 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726088 4.042548 3.613486 2.649809 22 C 3.097461 4.134103 4.642042 4.571632 3.881652 23 C 4.721927 5.567234 6.298821 6.602578 6.140445 24 C 4.844724 5.579270 6.000366 6.180879 5.787927 25 C 6.109214 6.671934 6.904148 7.109114 6.860868 26 C 7.188793 7.741345 8.087620 8.399737 8.168866 27 C 8.398781 8.849431 9.062661 9.375824 9.234542 28 C 8.675153 9.027031 9.014313 9.239437 9.182006 29 C 7.814273 8.138807 7.978436 8.091692 8.048259 30 C 6.498154 6.920111 6.855275 6.943158 6.804777 31 C 10.044020 10.325503 10.229816 10.459388 10.468119 32 H 5.624425 6.287754 6.981518 6.550974 5.703995 33 H 5.514433 6.119476 5.998745 4.877375 3.860811 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380039 4.355797 3.681815 2.727958 37 H 5.539048 6.326087 7.147849 7.559101 7.142763 38 H 7.240768 7.868313 8.398537 8.772589 8.478673 39 H 9.265825 9.718650 10.004073 10.373751 10.232439 40 H 8.309674 8.546198 8.204800 8.237443 8.268673 41 H 5.939063 6.334875 6.119290 6.073833 5.937192 42 H 4.303687 5.240185 5.250429 4.226601 2.929205 43 H 4.676739 5.873085 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096657 4.721582 3.025698 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210208 4.268737 2.793873 29 C 6.485284 5.516003 4.953154 3.763722 2.421258 30 C 5.124021 4.129924 3.771594 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324201 7.341394 9.051949 9.477341 10.910685 33 H 4.998295 6.448934 8.781627 8.594250 9.768840 34 H 2.970096 3.079338 4.282568 4.706833 6.058641 35 H 4.837281 5.239377 6.648694 6.261096 6.979154 36 H 1.085567 2.128807 4.482898 3.905456 4.935767 37 H 4.930873 3.482096 1.079996 2.211058 2.944125 38 H 6.291628 4.839804 2.726315 2.734084 2.161074 39 H 8.226945 6.869237 5.072844 4.655651 3.406704 40 H 6.948313 6.154774 5.896346 4.634406 3.406191 41 H 4.465011 3.728543 4.034513 2.672443 2.145048 42 H 2.753040 4.145750 6.481580 6.199496 7.340951 43 H 3.075690 4.099447 6.078718 6.108576 7.375732 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927222 13.250779 13.642154 12.773121 11.395616 33 H 11.046001 12.168952 12.156569 11.015751 9.766502 34 H 6.992542 8.273426 8.721542 8.003310 6.670823 35 H 8.112560 8.971631 8.841808 7.823183 6.825679 36 H 6.254496 7.317533 7.301008 6.214596 4.925025 37 H 2.915608 4.249231 5.284290 5.308993 4.310461 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599222 9.712138 9.736593 8.651649 7.385980 43 H 8.464762 9.675957 9.927474 9.023883 7.714127 31 32 33 34 35 31 C 0.000000 32 H 15.057682 0.000000 33 H 13.447757 4.164686 0.000000 34 H 10.120210 5.568078 6.084502 0.000000 35 H 9.972294 8.027436 6.989962 4.185319 0.000000 36 H 8.620005 6.894578 4.867186 3.980558 5.076011 37 H 6.627175 9.741465 9.759458 4.971495 7.439488 38 H 4.588163 11.771710 11.254478 6.884079 8.488908 39 H 2.671707 14.061521 13.147391 9.059961 9.897104 40 H 2.672988 13.255528 11.202659 8.618576 7.984019 41 H 4.603758 10.770560 8.884734 6.262341 6.127489 42 H 11.043862 5.193270 2.569259 4.791075 6.209954 43 H 11.286520 4.795492 3.539414 4.764882 7.280177 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604182 2.256733 0.000000 39 H 8.317335 4.704450 2.463047 0.000000 40 H 6.537940 6.330771 4.956913 4.297225 0.000000 41 H 4.120649 4.780238 4.292873 4.957262 2.486895 42 H 2.494096 7.490628 8.827291 10.679396 8.919888 43 H 3.224982 6.962233 8.493992 10.543553 9.465133 41 42 43 41 H 0.000000 42 H 6.569542 0.000000 43 H 7.090044 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253070 0.0636597 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4351680353 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000054 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1768 1274. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2813 1255. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001843 -0.000000407 0.000000239 2 9 -0.000000397 -0.000002730 0.000000469 3 9 -0.000001741 0.000001296 -0.000000403 4 8 0.000001284 0.000000628 0.000000011 5 1 0.000001417 0.000000800 -0.000000069 6 7 -0.000000594 0.000002256 -0.000000333 7 7 0.000000745 0.000001554 -0.000000184 8 7 -0.000000058 0.000002122 -0.000000257 9 7 0.000000384 0.000000072 -0.000000261 10 7 -0.000000340 -0.000001714 0.000000064 11 6 0.000000442 0.000001803 -0.000000291 12 6 -0.000000838 0.000002460 -0.000000514 13 6 0.000000065 0.000002089 -0.000000392 14 6 0.000000367 0.000000889 -0.000000080 15 6 -0.000000483 -0.000000099 0.000000115 16 6 -0.000000509 -0.000000964 -0.000000011 17 6 -0.000001203 -0.000001479 0.000000098 18 6 -0.000002107 -0.000001794 0.000000231 19 6 -0.000002883 -0.000000398 -0.000000074 20 6 -0.000001729 0.000000361 -0.000000070 21 6 -0.000000129 0.000000645 -0.000000033 22 6 0.000000539 0.000000144 0.000000154 23 6 0.000001846 -0.000001150 0.000000109 24 6 0.000000995 -0.000000641 -0.000000051 25 6 0.000000654 -0.000000810 0.000000212 26 6 0.000001266 -0.000001411 0.000000557 27 6 0.000001187 -0.000001225 0.000000341 28 6 0.000000133 -0.000001284 0.000000148 29 6 -0.000000739 -0.000000912 0.000000326 30 6 -0.000000298 -0.000000281 0.000000153 31 6 -0.000000174 -0.000001453 0.000000221 32 1 0.000000846 0.000001451 -0.000000175 33 1 -0.000001541 0.000002895 -0.000000502 34 1 0.000000635 -0.000001286 0.000000235 35 1 -0.000002452 -0.000002312 0.000000139 36 1 -0.000000656 0.000001253 -0.000000233 37 1 0.000002555 -0.000001341 0.000000371 38 1 0.000002240 -0.000001469 0.000000274 39 1 0.000001750 -0.000001805 0.000000292 40 1 -0.000001413 -0.000000663 -0.000000014 41 1 -0.000000885 -0.000000246 -0.000000079 42 1 -0.000000712 0.000002503 -0.000000385 43 1 0.000000690 0.000002652 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002895 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000084 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 78 121 DE= 5.91D-12 DEPred=-3.18D-11 R=-1.86D-01 Trust test=-1.86D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00128 0.00276 0.00412 0.00850 0.01051 Eigenvalues --- 0.01338 0.01637 0.01684 0.01690 0.01818 Eigenvalues --- 0.01902 0.01925 0.02005 0.02079 0.02098 Eigenvalues --- 0.02127 0.02148 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03668 0.04553 0.05170 0.05780 Eigenvalues --- 0.05802 0.06117 0.06353 0.07144 0.07471 Eigenvalues --- 0.08305 0.08911 0.09228 0.10387 0.12298 Eigenvalues --- 0.13353 0.14367 0.15307 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16207 0.17255 0.18310 0.20429 0.21604 Eigenvalues --- 0.22002 0.22314 0.22631 0.22964 0.23750 Eigenvalues --- 0.23828 0.24270 0.24525 0.24681 0.25023 Eigenvalues --- 0.25155 0.25702 0.25959 0.27344 0.28750 Eigenvalues --- 0.29196 0.29869 0.30641 0.31471 0.32623 Eigenvalues --- 0.33284 0.33494 0.34275 0.34650 0.34906 Eigenvalues --- 0.35129 0.35228 0.35328 0.35393 0.35441 Eigenvalues --- 0.35465 0.35538 0.35647 0.35914 0.35923 Eigenvalues --- 0.36092 0.36819 0.37791 0.40019 0.42332 Eigenvalues --- 0.42493 0.42662 0.45754 0.46095 0.46131 Eigenvalues --- 0.46711 0.47917 0.48569 0.48967 0.49596 Eigenvalues --- 0.51026 0.51621 0.52101 0.52412 0.53858 Eigenvalues --- 0.55105 0.55938 0.57036 0.59537 0.61148 Eigenvalues --- 0.64387 0.67354 1.29751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-8.33803669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48873 0.51127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 -0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 -0.00000 0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 -0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 0.00000 -0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 -0.00000 0.00000 -0.00000 2.06702 R21 2.93485 0.00000 0.00000 -0.00000 0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 -0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 -0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 -0.00000 0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 0.00000 -0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 -0.00000 0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 0.00000 -0.00000 0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58507 R35 2.04090 0.00000 -0.00000 0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64597 R39 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R40 2.04994 0.00000 -0.00000 0.00000 -0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 -0.00000 0.00000 -0.00000 2.71832 R45 2.62074 0.00000 -0.00000 0.00000 0.00000 2.62074 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 -0.00000 0.00000 -0.00000 2.04754 A1 1.55200 0.00000 -0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 0.00000 0.00000 1.87155 A3 1.79405 0.00000 -0.00000 0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 -0.00000 0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 0.00000 1.95016 A9 2.00083 0.00000 0.00000 -0.00000 0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 -0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 -0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 -0.00000 -0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 -0.00000 0.00000 0.00000 1.88665 A17 1.90237 0.00000 0.00000 -0.00000 0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 -0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A21 1.97768 0.00000 -0.00000 0.00000 0.00000 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0.00001 0.00000 3.08565 D55 -2.44256 -0.00000 -0.00000 0.00000 0.00000 -2.44255 D56 0.53889 -0.00000 -0.00000 0.00000 0.00000 0.53889 D57 1.27785 -0.00000 -0.00000 0.00001 0.00000 1.27786 D58 -2.02389 -0.00000 -0.00000 0.00001 0.00000 -2.02389 D59 -0.19088 -0.00000 -0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 -0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 -0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 -0.00000 0.00000 -0.00000 -0.20460 D65 -0.01794 -0.00000 -0.00000 0.00000 0.00000 -0.01794 D66 2.92234 -0.00000 -0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 -0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 -0.00000 -0.00000 -0.00000 0.53948 D69 0.51686 0.00000 -0.00000 0.00000 0.00000 0.51686 D70 -2.40518 0.00000 -0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 -0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 -0.00000 0.00000 0.00000 2.62169 D73 2.71971 -0.00000 0.00000 -0.00000 -0.00000 2.71971 D74 -0.25449 -0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14571 -0.00000 0.00001 -0.00001 -0.00000 -0.14571 D76 2.98318 -0.00000 0.00001 -0.00001 -0.00000 2.98318 D77 1.17054 -0.00000 0.00001 -0.00001 -0.00000 1.17054 D78 -1.98376 0.00000 0.00001 -0.00001 -0.00000 -1.98376 D79 -2.75769 -0.00000 0.00001 -0.00001 -0.00000 -2.75769 D80 0.37120 -0.00000 0.00001 -0.00001 -0.00000 0.37120 D81 0.01200 0.00000 -0.00000 0.00000 -0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 -0.00000 -0.00000 -0.00000 -0.00000 -3.12439 D84 0.00885 -0.00000 -0.00000 -0.00000 -0.00000 0.00884 D85 -3.00625 -0.00000 -0.00003 -0.00000 -0.00003 -3.00628 D86 0.13602 -0.00000 -0.00003 -0.00000 -0.00003 0.13599 D87 0.14406 -0.00000 -0.00003 -0.00000 -0.00003 0.14402 D88 -2.99686 -0.00000 -0.00003 -0.00000 -0.00003 -2.99689 D89 -3.13339 0.00000 -0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 -0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 -0.00000 -0.00000 -3.12368 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D94 -0.00554 -0.00000 0.00000 -0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 -0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 -0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 -0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 -0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D111 -3.13941 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.414262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578345 5.333664 7.261307 2 9 0 -1.127517 7.968441 3.817424 3 9 0 3.875572 9.622281 3.827618 4 8 0 3.099159 5.642118 4.899178 5 1 0 3.278959 5.389134 3.971795 6 7 0 5.299203 7.394297 0.961997 7 7 0 4.424361 5.993440 2.492934 8 7 0 4.969127 7.070871 3.098477 9 7 0 2.035441 7.549763 8.474668 10 7 0 -0.329126 9.373871 15.482032 11 6 0 4.644332 6.235780 1.212872 12 6 0 5.481508 7.894435 2.169874 13 6 0 4.924535 7.192403 4.546622 14 6 0 3.516946 6.947935 5.055011 15 6 0 2.405368 8.022700 4.909240 16 6 0 1.045696 7.535065 4.562288 17 6 0 0.101544 8.395013 4.137224 18 6 0 0.338426 9.827044 4.264445 19 6 0 1.627517 10.192305 4.201391 20 6 0 2.655283 9.363437 4.345399 21 6 0 3.040048 7.600896 6.286249 22 6 0 2.257446 6.937827 7.349623 23 6 0 0.953198 5.546232 8.843943 24 6 0 1.296786 6.773809 9.340237 25 6 0 0.946973 7.315622 10.666763 26 6 0 0.339268 6.516346 11.643374 27 6 0 0.007386 7.041426 12.882002 28 6 0 0.286477 8.384025 13.162357 29 6 0 0.898682 9.190802 12.197731 30 6 0 1.225269 8.656062 10.960515 31 6 0 -0.054527 8.932885 14.447531 32 1 0 4.320319 5.552501 0.441549 33 1 0 5.958828 8.830798 2.419596 34 1 0 0.815541 6.482147 4.667162 35 1 0 -0.478150 10.461977 4.602273 36 1 0 3.661870 8.394631 6.688464 37 1 0 0.371245 4.765987 9.311855 38 1 0 0.130272 5.471107 11.442007 39 1 0 -0.461947 6.420106 13.636380 40 1 0 1.113137 10.229596 12.422693 41 1 0 1.699576 9.270380 10.204441 42 1 0 5.293348 8.179792 4.814261 43 1 0 5.569278 6.427049 4.988196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111171 0.000000 3 F 5.954806 5.269364 0.000000 4 O 2.826247 4.944367 4.194373 0.000000 5 H 3.703519 5.108198 4.277414 0.977941 0.000000 6 N 7.600809 7.055908 3.899029 4.838566 4.142578 7 N 5.592181 6.039723 3.905258 2.769404 1.965747 8 N 5.643088 6.204159 2.870053 2.963215 2.539211 9 N 2.567542 5.645309 5.410775 4.189837 5.146894 10 N 9.356390 11.776066 12.392197 11.733538 12.703620 11 C 6.840881 6.565063 4.346986 4.040897 3.192602 12 C 6.907598 6.811689 2.883158 4.265867 3.791395 13 C 4.692697 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964327 1.379851 1.913075 15 C 3.667029 3.698146 2.426946 2.479641 2.928760 16 C 3.523434 2.337839 3.592272 2.813087 3.152962 17 C 4.616567 1.339712 3.980619 4.140616 4.377058 18 C 5.541574 2.408988 3.569895 5.053528 5.331738 19 C 5.742116 3.561350 2.349125 4.832892 5.084332 20 C 5.089340 4.066245 1.350631 3.788393 4.040252 21 C 2.868389 4.857858 3.290739 2.400890 3.210244 22 C 1.744223 4.999657 4.714780 2.896899 3.853785 23 C 1.714856 5.955029 7.093516 4.491717 5.401081 24 C 2.544650 6.148647 6.719591 4.924660 5.887827 25 C 3.990479 7.186315 7.789177 6.379464 7.346572 26 C 4.704951 8.093549 9.123504 7.339309 8.292498 27 C 6.080837 9.182262 10.178681 8.674250 9.634576 28 C 6.767276 9.460437 10.077313 9.149282 10.118832 29 C 6.301407 8.707996 8.894202 8.408575 9.369334 30 C 4.984690 7.551965 7.670457 7.023897 7.983275 31 C 8.201371 10.727564 11.344756 10.580450 11.550383 32 H 7.353599 6.849250 5.312850 4.622740 3.684258 33 H 7.406803 7.274192 2.636082 4.949112 4.629910 34 H 2.937767 2.589710 4.464198 2.444258 2.783279 35 H 6.131821 2.693582 4.501120 6.009687 6.344061 36 H 3.746831 5.600244 3.120454 3.330844 4.069389 37 H 2.446241 6.533817 8.120391 5.261258 6.112230 38 H 4.426517 8.121143 9.446610 7.186942 8.107096 39 H 6.781202 9.962541 11.192846 9.467072 10.414485 40 H 7.129269 9.175184 9.048491 9.032857 9.976900 41 H 4.916754 7.105032 6.747048 6.577913 7.510286 42 H 5.281072 6.501220 2.250406 3.355811 3.543344 43 H 4.721236 6.970915 3.798038 2.593362 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192468 6.626478 6.143230 0.000000 10 N 15.698032 14.238666 13.664835 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827295 15.433465 12 C 1.319978 2.199025 1.342794 7.193372 14.600197 13 C 3.609803 2.430087 1.453920 4.889183 12.326514 14 C 4.486473 2.880746 2.439665 3.775064 11.375421 15 C 4.934562 3.746033 3.279894 3.615631 11.003956 16 C 5.574427 4.251378 4.213257 4.035657 11.158501 17 C 6.172451 5.211332 5.150312 4.823673 11.395100 18 C 6.436904 5.876193 5.513562 5.078567 11.246566 19 C 5.639486 5.326503 4.703842 5.040865 11.478290 20 C 4.723901 4.232983 3.487772 4.552414 11.529587 21 C 5.787411 4.346202 3.763530 2.408532 9.952749 22 C 7.089600 5.401372 5.044121 1.299799 8.874725 23 C 9.188481 7.251503 7.173744 2.306892 7.769131 24 C 9.305872 7.568108 7.248028 1.377289 6.864805 25 C 10.636286 8.980639 8.574181 2.458631 5.389956 26 C 11.809470 10.034539 9.734391 3.739740 4.831924 27 C 13.046623 11.337578 10.969827 4.878115 3.509088 28 C 13.227085 11.690747 11.177355 5.072406 2.596084 29 C 12.199743 10.809098 10.191126 4.224503 3.511077 30 C 10.870113 9.435236 8.851042 2.838964 4.834822 31 C 14.590727 13.100121 12.550108 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587242 16.199887 33 H 2.150171 3.226541 2.130195 7.327886 14.507257 34 H 5.887571 4.241425 4.478800 4.138244 11.253166 35 H 7.485993 6.960729 6.590435 5.458440 10.935050 36 H 6.039367 4.893831 4.043423 2.559218 9.706379 37 H 10.045542 8.026959 8.065920 3.349602 7.732671 38 H 11.842598 9.939715 9.776924 4.093358 5.635993 39 H 13.956357 12.175157 11.872972 5.844343 3.485513 40 H 12.526357 11.292003 10.572947 4.859944 3.488831 41 H 10.094542 8.810796 8.125425 2.462813 5.655025 42 H 3.931536 3.305122 2.068511 4.940594 12.117729 43 H 4.149553 2.779421 2.084640 5.089595 12.393366 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066964 3.616542 1.516420 0.000000 15 C 4.676450 4.121070 2.677142 1.553054 0.000000 16 C 5.084969 5.052645 3.893977 2.587388 1.485555 17 C 5.818165 5.750222 4.987496 3.821169 2.458094 18 C 6.383581 5.879924 5.296542 4.360878 2.818451 19 C 5.804009 4.925497 4.470898 3.850266 2.411076 20 C 4.852967 3.857256 3.146965 2.660952 1.475788 21 C 5.493307 4.794938 2.597009 1.473003 1.573813 22 C 6.621919 6.175717 3.877498 2.617573 2.674752 23 C 8.504893 8.400170 6.078517 4.784725 4.870686 24 C 8.806225 8.377458 6.026154 4.829347 4.735231 25 C 10.208456 9.648531 7.300158 6.183180 5.981299 26 C 11.287501 10.866875 8.476179 7.327376 7.203224 27 C 12.582485 12.059988 9.678828 8.578319 8.383206 28 C 12.899460 12.168103 9.857101 8.844623 8.528434 29 C 11.976192 11.101386 8.873587 7.931217 7.533701 30 C 10.609633 9.796480 7.547509 6.560828 6.197718 31 C 14.300694 13.508032 11.218214 10.242797 9.892346 32 H 1.080182 3.133707 4.461612 4.886377 5.452448 33 H 3.149318 1.080264 2.877210 4.056275 4.413437 34 H 5.162601 5.477431 4.171669 2.768569 2.226983 35 H 7.455777 6.930106 6.315238 5.339875 3.789324 36 H 5.967243 4.896829 2.761732 2.186802 2.209698 37 H 9.274324 9.322546 7.023346 5.725125 5.841819 38 H 11.206992 10.976369 8.572872 7.378638 7.373176 39 H 13.433228 12.999195 10.594070 9.473653 9.324847 40 H 12.412896 11.386656 9.261953 8.416076 7.936764 41 H 9.936232 8.986128 6.835881 5.934073 5.485800 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891681 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328181 0.000000 21 C 2.637009 3.726088 4.042547 3.613485 2.649810 22 C 3.097462 4.134103 4.642040 4.571630 3.881652 23 C 4.721926 5.567232 6.298818 6.602575 6.140444 24 C 4.844725 5.579270 6.000364 6.180877 5.787926 25 C 6.109216 6.671934 6.904147 7.109112 6.860868 26 C 7.188784 7.741330 8.087603 8.399724 8.168861 27 C 8.398774 8.849418 9.062646 9.375813 9.234538 28 C 8.675156 9.027034 9.014313 9.239436 9.182006 29 C 7.814286 8.138825 7.978453 8.091703 8.048264 30 C 6.498168 6.920130 6.855293 6.943170 6.804783 31 C 10.044024 10.325507 10.229817 10.459387 10.468118 32 H 5.624430 6.287762 6.981528 6.550983 5.704001 33 H 5.514428 6.119471 5.998741 4.877372 3.860807 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479058 4.380039 4.355795 3.681814 2.727958 37 H 5.539048 6.326086 7.147847 7.559099 7.142762 38 H 7.240749 7.868284 8.398506 8.772569 8.478665 39 H 9.265812 9.718629 10.004049 10.373734 10.232431 40 H 8.309694 8.546228 8.204830 8.237462 8.268683 41 H 5.939088 6.334911 6.119326 6.073858 5.937205 42 H 4.303686 5.240183 5.250428 4.226599 2.929204 43 H 4.676740 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721584 3.025698 2.507502 1.400685 27 C 7.281072 5.973334 4.408638 3.778660 2.421836 28 C 7.448242 6.305877 5.210210 4.268737 2.793874 29 C 6.485281 5.516002 4.953156 3.763723 2.421259 30 C 5.124019 4.129923 3.771597 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232345 32 H 6.324202 7.341394 9.051949 9.477342 10.910686 33 H 4.998293 6.448933 8.781625 8.594248 9.768839 34 H 2.970097 3.079340 4.282569 4.706836 6.058644 35 H 4.837280 5.239375 6.648690 6.261093 6.979152 36 H 1.085567 2.128807 4.482898 3.905456 4.935766 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291633 4.839808 2.726313 2.734086 2.161074 39 H 8.226948 6.869239 5.072844 4.655652 3.406704 40 H 6.948309 6.154772 5.896349 4.634406 3.406192 41 H 4.465005 3.728540 4.034516 2.672443 2.145048 42 H 2.753040 4.145749 6.481580 6.199496 7.340950 43 H 3.075689 4.099447 6.078719 6.108575 7.375730 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438472 2.456976 3.724753 32 H 11.927224 13.250780 13.642155 12.773122 11.395617 33 H 11.046005 12.168954 12.156566 11.015743 9.766494 34 H 6.992535 8.273422 8.721548 8.003324 6.670838 35 H 8.112539 8.971612 8.841808 7.823204 6.825702 36 H 6.254500 7.317536 7.301005 6.214588 4.925017 37 H 2.915607 4.249231 5.284293 5.308998 4.310466 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150181 1.084158 2.154486 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599229 9.712143 9.736590 8.651638 7.385969 43 H 8.464772 9.675964 9.927469 9.023867 7.714111 31 32 33 34 35 31 C 0.000000 32 H 15.057683 0.000000 33 H 13.447753 4.164686 0.000000 34 H 10.120215 5.568080 6.084497 0.000000 35 H 9.972295 8.027446 6.989958 4.185319 0.000000 36 H 8.620002 6.894579 4.867185 3.980559 5.076010 37 H 6.627178 9.741464 9.759457 4.971496 7.439484 38 H 4.588163 11.771712 11.254487 6.884063 8.488870 39 H 2.671707 14.061522 13.147396 9.059951 9.897074 40 H 2.672988 13.255529 11.202647 8.618596 7.984057 41 H 4.603758 10.770561 8.884721 6.262366 6.127535 42 H 11.043858 5.193270 2.569259 4.791074 6.209952 43 H 11.286515 4.795491 3.539416 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604191 2.256725 0.000000 39 H 8.317340 4.704449 2.463047 0.000000 40 H 6.537928 6.330777 4.956913 4.297224 0.000000 41 H 4.120634 4.780243 4.292874 4.957262 2.486895 42 H 2.494096 7.490628 8.827306 10.679405 8.919870 43 H 3.224980 6.962233 8.494014 10.543567 9.465109 41 42 43 41 H 0.000000 42 H 6.569522 0.000000 43 H 7.090016 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253067 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4349727495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000018 -0.000015 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2558 1406. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2360 41. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001902 -0.000000443 0.000000083 2 9 -0.000000824 -0.000002845 0.000000339 3 9 -0.000002119 0.000001221 -0.000000259 4 8 0.000001319 0.000000713 0.000000042 5 1 0.000001398 0.000000737 -0.000000130 6 7 -0.000000652 0.000002274 -0.000000358 7 7 0.000000734 0.000001655 -0.000000202 8 7 -0.000000140 0.000002085 -0.000000326 9 7 0.000000166 -0.000000160 0.000000262 10 7 -0.000000420 -0.000001592 0.000000301 11 6 0.000000465 0.000001691 -0.000000248 12 6 -0.000000720 0.000002473 -0.000000369 13 6 -0.000000011 0.000002153 -0.000000282 14 6 0.000000326 0.000001165 -0.000000127 15 6 -0.000000709 0.000000066 -0.000000122 16 6 -0.000000124 -0.000000999 0.000000164 17 6 -0.000000889 -0.000001801 0.000000281 18 6 -0.000002079 -0.000001605 0.000000070 19 6 -0.000002244 -0.000000611 -0.000000071 20 6 -0.000001751 0.000000323 -0.000000122 21 6 -0.000000077 0.000000674 -0.000000181 22 6 0.000000578 0.000000059 -0.000000104 23 6 0.000001911 -0.000000669 0.000000350 24 6 0.000000868 -0.000000576 0.000000233 25 6 0.000000672 -0.000000820 0.000000167 26 6 0.000001581 -0.000001163 0.000000098 27 6 0.000001198 -0.000001513 0.000000267 28 6 0.000000109 -0.000001228 0.000000191 29 6 -0.000000642 -0.000000785 0.000000009 30 6 -0.000000443 -0.000000778 -0.000000004 31 6 -0.000000134 -0.000001508 0.000000186 32 1 0.000000858 0.000001465 -0.000000189 33 1 -0.000001560 0.000002870 -0.000000527 34 1 0.000000617 -0.000001174 0.000000207 35 1 -0.000002647 -0.000002167 0.000000261 36 1 -0.000000661 0.000001217 -0.000000215 37 1 0.000002557 -0.000001343 0.000000342 38 1 0.000002289 -0.000001454 0.000000355 39 1 0.000001771 -0.000001849 0.000000412 40 1 -0.000001480 -0.000000576 0.000000019 41 1 -0.000000991 -0.000000225 0.000000004 42 1 -0.000000725 0.000002405 -0.000000418 43 1 0.000000721 0.000002642 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000056 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 78 122 DE= -2.27D-12 DEPred=-2.41D-11 R= 9.42D-02 Trust test= 9.42D-02 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00124 0.00276 0.00415 0.00851 0.01051 Eigenvalues --- 0.01339 0.01637 0.01684 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02004 0.02080 0.02098 Eigenvalues --- 0.02127 0.02147 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02378 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03440 0.03671 0.04562 0.05167 0.05781 Eigenvalues --- 0.05803 0.06127 0.06353 0.07144 0.07471 Eigenvalues --- 0.08305 0.08912 0.09229 0.10395 0.12299 Eigenvalues --- 0.13353 0.14382 0.15307 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16208 0.17255 0.18311 0.20427 0.21606 Eigenvalues --- 0.22002 0.22315 0.22635 0.22964 0.23750 Eigenvalues --- 0.23827 0.24270 0.24523 0.24680 0.25024 Eigenvalues --- 0.25155 0.25708 0.25960 0.27356 0.28762 Eigenvalues --- 0.29195 0.29869 0.30646 0.31475 0.32635 Eigenvalues --- 0.33284 0.33495 0.34275 0.34649 0.34906 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35915 0.35923 Eigenvalues --- 0.36093 0.36818 0.37802 0.40038 0.42340 Eigenvalues --- 0.42493 0.42668 0.45753 0.46100 0.46130 Eigenvalues --- 0.46714 0.47920 0.48569 0.48982 0.49598 Eigenvalues --- 0.51029 0.51630 0.52108 0.52415 0.53861 Eigenvalues --- 0.55105 0.55938 0.57049 0.59535 0.61167 Eigenvalues --- 0.64383 0.67375 1.29749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.37608592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49657 0.50343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 -0.00000 -0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 0.00000 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0.00000 0.00000 3.08565 D55 -2.44255 0.00000 -0.00000 0.00000 0.00000 -2.44255 D56 0.53889 0.00000 -0.00000 0.00000 0.00000 0.53889 D57 1.27786 0.00000 -0.00000 0.00000 0.00000 1.27786 D58 -2.02389 0.00000 -0.00000 0.00000 0.00000 -2.02389 D59 -0.19088 0.00000 -0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 0.00000 -0.00000 0.00000 0.00000 -2.54820 D61 2.32854 0.00000 0.00000 -0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 -0.00000 0.00000 0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 0.00000 -0.00000 0.00000 -0.00000 -0.01794 D66 2.92234 0.00000 -0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 -0.00000 0.00000 0.00000 -2.82167 D68 0.53948 0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 -0.00000 -0.00000 0.00000 0.00000 0.51686 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 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0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 -0.00000 0.00000 -3.12367 D93 3.13487 0.00000 -0.00000 0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.112116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578339 5.333667 7.261305 2 9 0 -1.127516 7.968449 3.817421 3 9 0 3.875576 9.622281 3.827619 4 8 0 3.099156 5.642118 4.899178 5 1 0 3.278955 5.389134 3.971795 6 7 0 5.299205 7.394293 0.961998 7 7 0 4.424361 5.993437 2.492935 8 7 0 4.969127 7.070868 3.098478 9 7 0 2.035440 7.549763 8.474668 10 7 0 -0.329124 9.373868 15.482034 11 6 0 4.644333 6.235776 1.212873 12 6 0 5.481510 7.894431 2.169876 13 6 0 4.924535 7.192400 4.546623 14 6 0 3.516945 6.947935 5.055011 15 6 0 2.405368 8.022702 4.909240 16 6 0 1.045696 7.535068 4.562286 17 6 0 0.101546 8.395018 4.137222 18 6 0 0.338430 9.827049 4.264444 19 6 0 1.627521 10.192308 4.201391 20 6 0 2.655286 9.363439 4.345399 21 6 0 3.040047 7.600897 6.286248 22 6 0 2.257443 6.937828 7.349622 23 6 0 0.953192 5.546234 8.843941 24 6 0 1.296784 6.773810 9.340237 25 6 0 0.946972 7.315622 10.666763 26 6 0 0.339282 6.516341 11.643379 27 6 0 0.007401 7.041420 12.882008 28 6 0 0.286477 8.384023 13.162358 29 6 0 0.898668 9.190805 12.197727 30 6 0 1.225254 8.656066 10.960511 31 6 0 -0.054526 8.932882 14.447533 32 1 0 4.320320 5.552498 0.441550 33 1 0 5.958831 8.830793 2.419598 34 1 0 0.815539 6.482151 4.667159 35 1 0 -0.478145 10.461983 4.602273 36 1 0 3.661869 8.394631 6.688464 37 1 0 0.371236 4.765992 9.311852 38 1 0 0.130299 5.471098 11.442015 39 1 0 -0.461920 6.420096 13.636390 40 1 0 1.113113 10.229601 12.422686 41 1 0 1.699551 9.270388 10.204432 42 1 0 5.293349 8.179789 4.814262 43 1 0 5.569276 6.427045 4.988198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111170 0.000000 3 F 5.954805 5.269364 0.000000 4 O 2.826246 4.944367 4.194373 0.000000 5 H 3.703518 5.108198 4.277414 0.977941 0.000000 6 N 7.600808 7.055908 3.899029 4.838566 4.142577 7 N 5.592180 6.039724 3.905259 2.769404 1.965747 8 N 5.643087 6.204159 2.870054 2.963214 2.539211 9 N 2.567542 5.645311 5.410776 4.189836 5.146894 10 N 9.356390 11.776070 12.392199 11.733537 12.703619 11 C 6.840880 6.565064 4.346987 4.040897 3.192602 12 C 6.907598 6.811689 2.883158 4.265866 3.791394 13 C 4.692697 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964327 1.379851 1.913075 15 C 3.667028 3.698146 2.426946 2.479641 2.928760 16 C 3.523433 2.337839 3.592272 2.813087 3.152961 17 C 4.616566 1.339712 3.980619 4.140616 4.377058 18 C 5.541573 2.408988 3.569895 5.053528 5.331738 19 C 5.742115 3.561350 2.349125 4.832892 5.084332 20 C 5.089340 4.066245 1.350631 3.788393 4.040252 21 C 2.868389 4.857858 3.290739 2.400890 3.210244 22 C 1.744223 4.999657 4.714780 2.896899 3.853785 23 C 1.714856 5.955029 7.093516 4.491716 5.401080 24 C 2.544650 6.148649 6.719591 4.924660 5.887826 25 C 3.990478 7.186318 7.789178 6.379463 7.346571 26 C 4.704951 8.093562 9.123505 7.339307 8.292496 27 C 6.080837 9.182274 10.178683 8.674247 9.634574 28 C 6.767275 9.460440 10.077315 9.149281 10.118831 29 C 6.301407 8.707990 8.894204 8.408575 9.369334 30 C 4.984689 7.551958 7.670458 7.023898 7.983275 31 C 8.201370 10.727568 11.344758 10.580449 11.550382 32 H 7.353598 6.849251 5.312852 4.622740 3.684258 33 H 7.406803 7.274191 2.636082 4.949112 4.629910 34 H 2.937767 2.589710 4.464198 2.444257 2.783278 35 H 6.131819 2.693583 4.501120 6.009687 6.344061 36 H 3.746831 5.600244 3.120454 3.330844 4.069389 37 H 2.446241 6.533816 8.120391 5.261257 6.112229 38 H 4.426517 8.121163 9.446611 7.186938 8.107093 39 H 6.781202 9.962558 11.192848 9.467069 10.414482 40 H 7.129268 9.175173 9.048492 9.032859 9.976901 41 H 4.916753 7.105017 6.747049 6.577915 7.510288 42 H 5.281072 6.501220 2.250406 3.355811 3.543344 43 H 4.721236 6.970915 3.798038 2.593362 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192468 6.626478 6.143230 0.000000 10 N 15.698033 14.238666 13.664835 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827295 15.433465 12 C 1.319978 2.199025 1.342794 7.193372 14.600197 13 C 3.609803 2.430087 1.453920 4.889183 12.326513 14 C 4.486473 2.880746 2.439665 3.775064 11.375421 15 C 4.934562 3.746034 3.279894 3.615632 11.003957 16 C 5.574427 4.251378 4.213257 4.035659 11.158504 17 C 6.172452 5.211333 5.150312 4.823674 11.395103 18 C 6.436905 5.876194 5.513563 5.078568 11.246569 19 C 5.639487 5.326504 4.703843 5.040867 11.478293 20 C 4.723902 4.232984 3.487772 4.552415 11.529590 21 C 5.787411 4.346202 3.763530 2.408533 9.952749 22 C 7.089599 5.401371 5.044121 1.299799 8.874725 23 C 9.188481 7.251502 7.173743 2.306892 7.769130 24 C 9.305872 7.568108 7.248027 1.377289 6.864805 25 C 10.636286 8.980638 8.574181 2.458631 5.389956 26 C 11.809468 10.034536 9.734388 3.739739 4.831924 27 C 13.046622 11.337576 10.969825 4.878115 3.509088 28 C 13.227086 11.690747 11.177355 5.072406 2.596084 29 C 12.199745 10.809100 10.191128 4.224504 3.511077 30 C 10.870115 9.435237 8.851045 2.838965 4.834822 31 C 14.590728 13.100120 12.550108 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587242 16.199888 33 H 2.150171 3.226541 2.130195 7.327886 14.507258 34 H 5.887570 4.241424 4.478799 4.138246 11.253169 35 H 7.485994 6.960731 6.590436 5.458441 10.935054 36 H 6.039368 4.893832 4.043423 2.559218 9.706379 37 H 10.045541 8.026958 8.065920 3.349602 7.732669 38 H 11.842594 9.939710 9.776919 4.093356 5.635994 39 H 13.956355 12.175154 11.872968 5.844342 3.485513 40 H 12.526360 11.292005 10.572951 4.859945 3.488831 41 H 10.094545 8.810799 8.125429 2.462815 5.655025 42 H 3.931536 3.305122 2.068511 4.940594 12.117730 43 H 4.149553 2.779421 2.084640 5.089594 12.393364 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066964 3.616542 1.516420 0.000000 15 C 4.676451 4.121070 2.677142 1.553054 0.000000 16 C 5.084970 5.052645 3.893977 2.587388 1.485555 17 C 5.818166 5.750222 4.987496 3.821169 2.458094 18 C 6.383583 5.879924 5.296542 4.360878 2.818451 19 C 5.804010 4.925497 4.470898 3.850266 2.411076 20 C 4.852968 3.857257 3.146965 2.660952 1.475788 21 C 5.493307 4.794938 2.597010 1.473003 1.573814 22 C 6.621919 6.175716 3.877497 2.617573 2.674752 23 C 8.504892 8.400169 6.078517 4.784724 4.870686 24 C 8.806225 8.377458 6.026153 4.829347 4.735232 25 C 10.208456 9.648531 7.300157 6.183180 5.981301 26 C 11.287499 10.866872 8.476175 7.327374 7.203227 27 C 12.582484 12.059987 9.678824 8.578317 8.383209 28 C 12.899460 12.168103 9.857100 8.844623 8.528436 29 C 11.976193 11.101388 8.873590 7.931218 7.533701 30 C 10.609634 9.796482 7.547512 6.560830 6.197717 31 C 14.300695 13.508032 11.218214 10.242797 9.892348 32 H 1.080182 3.133707 4.461612 4.886377 5.452449 33 H 3.149318 1.080264 2.877210 4.056275 4.413437 34 H 5.162601 5.477430 4.171669 2.768569 2.226983 35 H 7.455779 6.930106 6.315237 5.339874 3.789324 36 H 5.967243 4.896829 2.761732 2.186802 2.209698 37 H 9.274323 9.322545 7.023345 5.725124 5.841819 38 H 11.206988 10.976365 8.572865 7.378634 7.373180 39 H 13.433226 12.999192 10.594065 9.473650 9.324851 40 H 12.412899 11.386660 9.261959 8.416078 7.936763 41 H 9.936234 8.986133 6.835887 5.934076 5.485797 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891681 3.178657 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726088 4.042546 3.613485 2.649809 22 C 3.097462 4.134103 4.642040 4.571630 3.881652 23 C 4.721927 5.567232 6.298818 6.602575 6.140444 24 C 4.844726 5.579271 6.000365 6.180878 5.787927 25 C 6.109218 6.671937 6.904149 7.109114 6.860869 26 C 7.188791 7.741340 8.087612 8.399731 8.168865 27 C 8.398781 8.849428 9.062655 9.375820 9.234542 28 C 8.675159 9.027037 9.014316 9.239439 9.182008 29 C 7.814284 8.138821 7.978449 8.091701 8.048264 30 C 6.498166 6.920125 6.855287 6.943166 6.804783 31 C 10.044027 10.325510 10.229821 10.459391 10.468121 32 H 5.624430 6.287764 6.981530 6.550985 5.704003 33 H 5.514428 6.119470 5.998741 4.877371 3.860807 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196510 1.088147 2.160385 3.330342 36 H 3.479058 4.380039 4.355794 3.681813 2.727957 37 H 5.539048 6.326085 7.147846 7.559099 7.142762 38 H 7.240760 7.868300 8.398521 8.772579 8.478669 39 H 9.265821 9.718642 10.004062 10.373744 10.232436 40 H 8.309689 8.546219 8.204821 8.237457 8.268681 41 H 5.939081 6.334898 6.119312 6.073848 5.937201 42 H 4.303686 5.240184 5.250428 4.226599 2.929204 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096658 4.721583 3.025698 2.507502 1.400684 27 C 7.281071 5.973334 4.408637 3.778660 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485282 5.516003 4.953155 3.763723 2.421258 30 C 5.124020 4.129924 3.771596 2.484610 1.400184 31 C 8.829333 7.726951 6.624584 5.707197 4.232345 32 H 6.324203 7.341394 9.051949 9.477342 10.910686 33 H 4.998293 6.448933 8.781625 8.594248 9.768839 34 H 2.970097 3.079341 4.282570 4.706837 6.058647 35 H 4.837279 5.239374 6.648689 6.261094 6.979154 36 H 1.085567 2.128807 4.482898 3.905456 4.935766 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291630 4.839806 2.726314 2.734085 2.161074 39 H 8.226946 6.869238 5.072844 4.655651 3.406704 40 H 6.948311 6.154773 5.896347 4.634406 3.406191 41 H 4.465008 3.728541 4.034514 2.672443 2.145048 42 H 2.753040 4.145750 6.481580 6.199496 7.340949 43 H 3.075689 4.099446 6.078718 6.108574 7.375728 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438472 2.456976 3.724753 32 H 11.927223 13.250780 13.642155 12.773123 11.395618 33 H 11.046002 12.168953 12.156566 11.015746 9.766497 34 H 6.992542 8.273429 8.721550 8.003322 6.670836 35 H 8.112550 8.971623 8.841812 7.823198 6.825694 36 H 6.254498 7.317534 7.301006 6.214591 4.925020 37 H 2.915608 4.249231 5.284291 5.308995 4.310464 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150181 1.084158 2.154486 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599225 9.712139 9.736590 8.651642 7.385973 43 H 8.464765 9.675957 9.927468 9.023871 7.714115 31 32 33 34 35 31 C 0.000000 32 H 15.057683 0.000000 33 H 13.447754 4.164686 0.000000 34 H 10.120218 5.568080 6.084496 0.000000 35 H 9.972299 8.027449 6.989958 4.185319 0.000000 36 H 8.620002 6.894579 4.867185 3.980559 5.076008 37 H 6.627177 9.741463 9.759456 4.971497 7.439483 38 H 4.588163 11.771710 11.254482 6.884073 8.488888 39 H 2.671707 14.061521 13.147393 9.059960 9.897090 40 H 2.672988 13.255531 11.202652 8.618592 7.984044 41 H 4.603758 10.770563 8.884727 6.262359 6.127516 42 H 11.043858 5.193270 2.569259 4.791074 6.209951 43 H 11.286513 4.795491 3.539416 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604187 2.256729 0.000000 39 H 8.317337 4.704450 2.463047 0.000000 40 H 6.537933 6.330774 4.956913 4.297224 0.000000 41 H 4.120640 4.780241 4.292873 4.957262 2.486895 42 H 2.494096 7.490628 8.827299 10.679400 8.919877 43 H 3.224981 6.962233 8.494002 10.543558 9.465116 41 42 43 41 H 0.000000 42 H 6.569530 0.000000 43 H 7.090026 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253066 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4349631766 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000013 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2640 2500. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1852 690. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001875 -0.000000462 0.000000141 2 9 -0.000000742 -0.000002814 0.000000365 3 9 -0.000002051 0.000001241 -0.000000274 4 8 0.000001330 0.000000687 -0.000000012 5 1 0.000001406 0.000000753 -0.000000073 6 7 -0.000000610 0.000002261 -0.000000390 7 7 0.000000776 0.000001662 -0.000000208 8 7 -0.000000094 0.000002088 -0.000000323 9 7 0.000000177 -0.000000092 0.000000108 10 7 -0.000000395 -0.000001628 0.000000244 11 6 0.000000419 0.000001719 -0.000000265 12 6 -0.000000790 0.000002474 -0.000000368 13 6 0.000000013 0.000002133 -0.000000303 14 6 0.000000325 0.000001090 -0.000000126 15 6 -0.000000662 0.000000071 -0.000000084 16 6 -0.000000195 -0.000000995 0.000000148 17 6 -0.000000934 -0.000001773 0.000000244 18 6 -0.000002135 -0.000001615 0.000000115 19 6 -0.000002357 -0.000000555 -0.000000062 20 6 -0.000001724 0.000000274 -0.000000128 21 6 -0.000000085 0.000000685 -0.000000138 22 6 0.000000577 0.000000092 -0.000000014 23 6 0.000001887 -0.000000796 0.000000297 24 6 0.000000933 -0.000000576 0.000000180 25 6 0.000000677 -0.000000821 0.000000161 26 6 0.000001488 -0.000001215 0.000000148 27 6 0.000001129 -0.000001642 0.000000221 28 6 0.000000137 -0.000001263 0.000000120 29 6 -0.000000549 -0.000000717 -0.000000048 30 6 -0.000000367 -0.000000703 0.000000011 31 6 -0.000000218 -0.000001380 0.000000432 32 1 0.000000859 0.000001458 -0.000000183 33 1 -0.000001558 0.000002870 -0.000000521 34 1 0.000000620 -0.000001168 0.000000210 35 1 -0.000002608 -0.000002201 0.000000222 36 1 -0.000000673 0.000001203 -0.000000222 37 1 0.000002564 -0.000001343 0.000000338 38 1 0.000002241 -0.000001429 0.000000344 39 1 0.000001722 -0.000001833 0.000000410 40 1 -0.000001438 -0.000000576 0.000000049 41 1 -0.000000948 -0.000000238 0.000000018 42 1 -0.000000730 0.000002417 -0.000000412 43 1 0.000000709 0.000002655 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 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 0.000000261 RMS 0.000000038 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 78 123 DE= -4.09D-12 DEPred=-1.11D-11 R= 3.68D-01 Trust test= 3.68D-01 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00127 0.00276 0.00412 0.00850 0.01051 Eigenvalues --- 0.01339 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02005 0.02080 0.02098 Eigenvalues --- 0.02127 0.02148 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03669 0.04554 0.05170 0.05780 Eigenvalues --- 0.05802 0.06120 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08911 0.09229 0.10389 0.12298 Eigenvalues --- 0.13353 0.14375 0.15307 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16207 0.17255 0.18309 0.20430 0.21603 Eigenvalues --- 0.22002 0.22314 0.22633 0.22964 0.23750 Eigenvalues --- 0.23828 0.24270 0.24524 0.24680 0.25023 Eigenvalues --- 0.25155 0.25704 0.25960 0.27348 0.28757 Eigenvalues --- 0.29194 0.29868 0.30644 0.31469 0.32628 Eigenvalues --- 0.33284 0.33494 0.34275 0.34649 0.34906 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35914 0.35923 Eigenvalues --- 0.36093 0.36818 0.37788 0.40036 0.42338 Eigenvalues --- 0.42493 0.42669 0.45754 0.46096 0.46131 Eigenvalues --- 0.46712 0.47920 0.48569 0.48974 0.49597 Eigenvalues --- 0.51028 0.51625 0.52105 0.52413 0.53860 Eigenvalues --- 0.55105 0.55938 0.57043 0.59535 0.61156 Eigenvalues --- 0.64384 0.67363 1.29748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.98462059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67322 0.32678 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 -0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 -0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60754 0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 -0.00000 0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 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-0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 -0.00000 -0.00000 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 -0.00000 0.00000 3.12748 D100 -0.00910 0.00000 0.00000 -0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.992434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578336 5.333670 7.261303 2 9 0 -1.127518 7.968445 3.817418 3 9 0 3.875572 9.622281 3.827615 4 8 0 3.099157 5.642120 4.899179 5 1 0 3.278958 5.389134 3.971797 6 7 0 5.299208 7.394291 0.961999 7 7 0 4.424366 5.993435 2.492938 8 7 0 4.969129 7.070869 3.098480 9 7 0 2.035438 7.549765 8.474667 10 7 0 -0.329117 9.373864 15.482038 11 6 0 4.644339 6.235772 1.212876 12 6 0 5.481510 7.894431 2.169876 13 6 0 4.924534 7.192403 4.546625 14 6 0 3.516944 6.947937 5.055011 15 6 0 2.405366 8.022702 4.909238 16 6 0 1.045694 7.535067 4.562284 17 6 0 0.101544 8.395016 4.137220 18 6 0 0.338426 9.827048 4.264440 19 6 0 1.627517 10.192307 4.201387 20 6 0 2.655283 9.363439 4.345396 21 6 0 3.040044 7.600900 6.286247 22 6 0 2.257441 6.937831 7.349621 23 6 0 0.953190 5.546237 8.843940 24 6 0 1.296782 6.773812 9.340236 25 6 0 0.946972 7.315623 10.666763 26 6 0 0.339276 6.516343 11.643377 27 6 0 0.007397 7.041420 12.882006 28 6 0 0.286480 8.384021 13.162360 29 6 0 0.898677 9.190802 12.197731 30 6 0 1.225261 8.656064 10.960514 31 6 0 -0.054520 8.932880 14.447536 32 1 0 4.320330 5.552491 0.441553 33 1 0 5.958828 8.830796 2.419597 34 1 0 0.815539 6.482150 4.667157 35 1 0 -0.478150 10.461981 4.602268 36 1 0 3.661865 8.394635 6.688463 37 1 0 0.371234 4.765994 9.311850 38 1 0 0.130287 5.471102 11.442010 39 1 0 -0.461929 6.420098 13.636387 40 1 0 1.113127 10.229597 12.422693 41 1 0 1.699561 9.270385 10.204438 42 1 0 5.293346 8.179793 4.814262 43 1 0 5.569276 6.427050 4.988201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111167 0.000000 3 F 5.954805 5.269364 0.000000 4 O 2.826246 4.944368 4.194372 0.000000 5 H 3.703518 5.108200 4.277414 0.977941 0.000000 6 N 7.600807 7.055911 3.899030 4.838565 4.142577 7 N 5.592180 6.039729 3.905261 2.769404 1.965747 8 N 5.643087 6.204161 2.870054 2.963214 2.539210 9 N 2.567542 5.645312 5.410778 4.189836 5.146893 10 N 9.356390 11.776078 12.392203 11.733537 12.703619 11 C 6.840880 6.565069 4.346989 4.040896 3.192601 12 C 6.907597 6.811690 2.883158 4.265866 3.791393 13 C 4.692697 6.145023 2.742554 2.420677 2.508012 14 C 3.351385 4.913664 2.964327 1.379851 1.913075 15 C 3.667027 3.698146 2.426946 2.479641 2.928761 16 C 3.523430 2.337839 3.592271 2.813087 3.152963 17 C 4.616563 1.339712 3.980619 4.140616 4.377060 18 C 5.541570 2.408988 3.569895 5.053528 5.331739 19 C 5.742113 3.561350 2.349125 4.832892 5.084333 20 C 5.089338 4.066245 1.350631 3.788392 4.040253 21 C 2.868389 4.857857 3.290739 2.400890 3.210244 22 C 1.744223 4.999657 4.714780 2.896898 3.853785 23 C 1.714856 5.955028 7.093517 4.491715 5.401080 24 C 2.544650 6.148650 6.719593 4.924659 5.887826 25 C 3.990478 7.186321 7.789180 6.379462 7.346570 26 C 4.704950 8.093560 9.123507 7.339306 8.292495 27 C 6.080836 9.182274 10.178685 8.674247 9.634573 28 C 6.767275 9.460446 10.077318 9.149281 10.118831 29 C 6.301407 8.708000 8.894207 8.408574 9.369334 30 C 4.984689 7.551967 7.670461 7.023897 7.983275 31 C 8.201370 10.727575 11.344762 10.580449 11.550382 32 H 7.353598 6.849258 5.312854 4.622740 3.684258 33 H 7.406802 7.274190 2.636080 4.949111 4.629909 34 H 2.937764 2.589710 4.464198 2.444257 2.783280 35 H 6.131816 2.693583 4.501120 6.009687 6.344062 36 H 3.746832 5.600244 3.120455 3.330844 4.069389 37 H 2.446241 6.533814 8.120391 5.261257 6.112228 38 H 4.426516 8.121157 9.446612 7.186938 8.107092 39 H 6.781202 9.962556 11.192850 9.467068 10.414481 40 H 7.129268 9.175186 9.048497 9.032858 9.976901 41 H 4.916754 7.105030 6.747053 6.577914 7.510288 42 H 5.281073 6.501220 2.250406 3.355811 3.543343 43 H 4.721236 6.970916 3.798038 2.593362 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626479 6.143230 0.000000 10 N 15.698034 14.238666 13.664835 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433466 12 C 1.319978 2.199025 1.342794 7.193372 14.600198 13 C 3.609803 2.430086 1.453920 4.889182 12.326512 14 C 4.486473 2.880747 2.439665 3.775064 11.375421 15 C 4.934563 3.746036 3.279895 3.615633 11.003961 16 C 5.574428 4.251381 4.213258 4.035660 11.158509 17 C 6.172454 5.211338 5.150314 4.823676 11.395110 18 C 6.436908 5.876198 5.513564 5.078570 11.246577 19 C 5.639490 5.326508 4.703844 5.040868 11.478300 20 C 4.723903 4.232987 3.487773 4.552417 11.529595 21 C 5.787411 4.346203 3.763531 2.408533 9.952749 22 C 7.089599 5.401372 5.044121 1.299799 8.874725 23 C 9.188480 7.251502 7.173743 2.306892 7.769131 24 C 9.305872 7.568108 7.248027 1.377289 6.864805 25 C 10.636287 8.980638 8.574180 2.458631 5.389957 26 C 11.809468 10.034536 9.734387 3.739739 4.831925 27 C 13.046622 11.337576 10.969824 4.878115 3.509088 28 C 13.227086 11.690747 11.177355 5.072406 2.596084 29 C 12.199746 10.809100 10.191127 4.224504 3.511077 30 C 10.870116 9.435237 8.851044 2.838964 4.834822 31 C 14.590729 13.100121 12.550108 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587243 16.199890 33 H 2.150171 3.226541 2.130195 7.327885 14.507259 34 H 5.887570 4.241427 4.478800 4.138247 11.253173 35 H 7.485997 6.960735 6.590437 5.458443 10.935063 36 H 6.039368 4.893833 4.043424 2.559218 9.706379 37 H 10.045540 8.026958 8.065919 3.349602 7.732670 38 H 11.842594 9.939710 9.776919 4.093356 5.635994 39 H 13.956355 12.175153 11.872968 5.844342 3.485513 40 H 12.526361 11.292006 10.572949 4.859945 3.488831 41 H 10.094546 8.810800 8.125428 2.462814 5.655025 42 H 3.931536 3.305122 2.068511 4.940594 12.117728 43 H 4.149553 2.779420 2.084640 5.089592 12.393360 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066964 3.616542 1.516420 0.000000 15 C 4.676453 4.121070 2.677142 1.553053 0.000000 16 C 5.084973 5.052645 3.893977 2.587388 1.485555 17 C 5.818171 5.750223 4.987497 3.821170 2.458094 18 C 6.383588 5.879925 5.296542 4.360878 2.818451 19 C 5.804014 4.925498 4.470898 3.850266 2.411076 20 C 4.852971 3.857257 3.146965 2.660951 1.475788 21 C 5.493308 4.794938 2.597009 1.473003 1.573814 22 C 6.621919 6.175716 3.877497 2.617573 2.674752 23 C 8.504892 8.400169 6.078516 4.784724 4.870686 24 C 8.806226 8.377458 6.026152 4.829347 4.735233 25 C 10.208457 9.648531 7.300156 6.183180 5.981302 26 C 11.287499 10.866872 8.476175 7.327374 7.203227 27 C 12.582484 12.059987 9.678823 8.578317 8.383210 28 C 12.899461 12.168103 9.857099 8.844623 8.528438 29 C 11.976194 11.101388 8.873587 7.931218 7.533705 30 C 10.609635 9.796482 7.547510 6.560829 6.197721 31 C 14.300696 13.508032 11.218212 10.242797 9.892351 32 H 1.080182 3.133707 4.461612 4.886378 5.452452 33 H 3.149318 1.080264 2.877211 4.056274 4.413436 34 H 5.162603 5.477430 4.171669 2.768569 2.226983 35 H 7.455784 6.930107 6.315237 5.339874 3.789324 36 H 5.967244 4.896830 2.761732 2.186802 2.209699 37 H 9.274322 9.322544 7.023345 5.725124 5.841818 38 H 11.206988 10.976365 8.572866 7.378635 7.373179 39 H 13.433226 12.999192 10.594065 9.473651 9.324851 40 H 12.412900 11.386660 9.261955 8.416078 7.936767 41 H 9.936236 8.986132 6.835884 5.934075 5.485802 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891680 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042546 3.613484 2.649809 22 C 3.097462 4.134103 4.642040 4.571630 3.881652 23 C 4.721926 5.567231 6.298817 6.602574 6.140444 24 C 4.844727 5.579272 6.000366 6.180879 5.787929 25 C 6.109220 6.671939 6.904152 7.109117 6.860872 26 C 7.188790 7.741339 8.087612 8.399732 8.168866 27 C 8.398782 8.849428 9.062657 9.375822 9.234543 28 C 8.675163 9.027042 9.014322 9.239444 9.182012 29 C 7.814290 8.138829 7.978458 8.091708 8.048269 30 C 6.498171 6.920133 6.855296 6.943173 6.804787 31 C 10.044031 10.325516 10.229828 10.459397 10.468125 32 H 5.624435 6.287770 6.981536 6.550991 5.704006 33 H 5.514426 6.119469 5.998740 4.877370 3.860805 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380038 4.355794 3.681813 2.727958 37 H 5.539047 6.326084 7.147845 7.559098 7.142762 38 H 7.240757 7.868295 8.398517 8.772577 8.478669 39 H 9.265820 9.718641 10.004062 10.373744 10.232437 40 H 8.309697 8.546230 8.204833 8.237467 8.268688 41 H 5.939089 6.334909 6.119325 6.073858 5.937208 42 H 4.303686 5.240183 5.250427 4.226598 2.929203 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096659 4.721583 3.025697 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485282 5.516003 4.953155 3.763722 2.421258 30 C 5.124020 4.129923 3.771596 2.484610 1.400184 31 C 8.829334 7.726951 6.624584 5.707197 4.232346 32 H 6.324204 7.341395 9.051948 9.477342 10.910687 33 H 4.998293 6.448932 8.781624 8.594248 9.768838 34 H 2.970097 3.079341 4.282569 4.706839 6.058649 35 H 4.837278 5.239374 6.648688 6.261095 6.979157 36 H 1.085567 2.128807 4.482898 3.905456 4.935766 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291631 4.839806 2.726313 2.734085 2.161074 39 H 8.226947 6.869238 5.072843 4.655651 3.406704 40 H 6.948311 6.154773 5.896348 4.634406 3.406192 41 H 4.465008 3.728541 4.034515 2.672443 2.145048 42 H 2.753040 4.145750 6.481580 6.199496 7.340949 43 H 3.075688 4.099445 6.078717 6.108572 7.375725 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927223 13.250780 13.642156 12.773125 11.395620 33 H 11.046002 12.168953 12.156566 11.015745 9.766497 34 H 6.992542 8.273429 8.721553 8.003328 6.670841 35 H 8.112549 8.971625 8.841818 7.823209 6.825704 36 H 6.254498 7.317534 7.301005 6.214590 4.925018 37 H 2.915607 4.249231 5.284291 5.308996 4.310464 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599226 9.712139 9.736589 8.651640 7.385971 43 H 8.464764 9.675955 9.927464 9.023865 7.714110 31 32 33 34 35 31 C 0.000000 32 H 15.057685 0.000000 33 H 13.447754 4.164686 0.000000 34 H 10.120222 5.568083 6.084495 0.000000 35 H 9.972307 8.027455 6.989957 4.185319 0.000000 36 H 8.620002 6.894580 4.867185 3.980559 5.076007 37 H 6.627177 9.741463 9.759456 4.971496 7.439481 38 H 4.588163 11.771709 11.254482 6.884070 8.488883 39 H 2.671707 14.061521 13.147393 9.059959 9.897089 40 H 2.672988 13.255533 11.202651 8.618599 7.984059 41 H 4.603759 10.770565 8.884725 6.262366 6.127531 42 H 11.043857 5.193271 2.569259 4.791074 6.209951 43 H 11.286509 4.795490 3.539417 4.764884 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604188 2.256727 0.000000 39 H 8.317338 4.704449 2.463047 0.000000 40 H 6.537931 6.330775 4.956913 4.297225 0.000000 41 H 4.120637 4.780241 4.292873 4.957262 2.486895 42 H 2.494096 7.490628 8.827301 10.679401 8.919873 43 H 3.224980 6.962233 8.494003 10.543557 9.465109 41 42 43 41 H 0.000000 42 H 6.569526 0.000000 43 H 7.090019 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253065 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4348491685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000000 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2454 1716. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2423 1998. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001859 -0.000000465 0.000000171 2 9 -0.000000692 -0.000002791 0.000000385 3 9 -0.000001991 0.000001247 -0.000000293 4 8 0.000001326 0.000000654 -0.000000009 5 1 0.000001401 0.000000771 -0.000000081 6 7 -0.000000608 0.000002233 -0.000000374 7 7 0.000000725 0.000001660 -0.000000229 8 7 -0.000000080 0.000002077 -0.000000297 9 7 0.000000207 -0.000000073 0.000000055 10 7 -0.000000412 -0.000001623 0.000000209 11 6 0.000000392 0.000001756 -0.000000285 12 6 -0.000000749 0.000002464 -0.000000393 13 6 0.000000030 0.000002119 -0.000000299 14 6 0.000000332 0.000001071 -0.000000135 15 6 -0.000000658 0.000000040 -0.000000057 16 6 -0.000000236 -0.000000981 0.000000128 17 6 -0.000000946 -0.000001734 0.000000200 18 6 -0.000002137 -0.000001648 0.000000166 19 6 -0.000002497 -0.000000499 -0.000000071 20 6 -0.000001686 0.000000274 -0.000000117 21 6 -0.000000078 0.000000678 -0.000000120 22 6 0.000000582 0.000000113 0.000000007 23 6 0.000001873 -0.000000861 0.000000285 24 6 0.000000958 -0.000000574 0.000000135 25 6 0.000000665 -0.000000827 0.000000187 26 6 0.000001550 -0.000001234 0.000000172 27 6 0.000001163 -0.000001728 0.000000225 28 6 0.000000140 -0.000001271 0.000000083 29 6 -0.000000581 -0.000000653 -0.000000116 30 6 -0.000000422 -0.000000687 -0.000000000 31 6 -0.000000227 -0.000001351 0.000000538 32 1 0.000000842 0.000001469 -0.000000178 33 1 -0.000001541 0.000002881 -0.000000512 34 1 0.000000610 -0.000001188 0.000000212 35 1 -0.000002574 -0.000002225 0.000000201 36 1 -0.000000666 0.000001211 -0.000000213 37 1 0.000002564 -0.000001344 0.000000331 38 1 0.000002292 -0.000001440 0.000000378 39 1 0.000001769 -0.000001835 0.000000446 40 1 -0.000001497 -0.000000558 0.000000045 41 1 -0.000000988 -0.000000211 -0.000000004 42 1 -0.000000722 0.000002435 -0.000000409 43 1 0.000000706 0.000002649 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002881 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000060 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 78 124 DE= -8.19D-12 DEPred=-2.99D-12 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00123 0.00276 0.00418 0.00851 0.01051 Eigenvalues --- 0.01339 0.01637 0.01684 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02004 0.02080 0.02098 Eigenvalues --- 0.02127 0.02147 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02378 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03440 0.03670 0.04565 0.05166 0.05780 Eigenvalues --- 0.05803 0.06126 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08913 0.09229 0.10396 0.12301 Eigenvalues --- 0.13353 0.14382 0.15308 0.15825 0.15948 Eigenvalues --- 0.16004 0.16013 0.16032 0.16036 0.16149 Eigenvalues --- 0.16208 0.17255 0.18313 0.20427 0.21606 Eigenvalues --- 0.22002 0.22317 0.22637 0.22964 0.23750 Eigenvalues --- 0.23827 0.24270 0.24524 0.24680 0.25023 Eigenvalues --- 0.25155 0.25708 0.25960 0.27354 0.28762 Eigenvalues --- 0.29198 0.29869 0.30645 0.31472 0.32636 Eigenvalues --- 0.33284 0.33495 0.34275 0.34650 0.34906 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35467 0.35538 0.35647 0.35915 0.35923 Eigenvalues --- 0.36093 0.36818 0.37790 0.40054 0.42340 Eigenvalues --- 0.42492 0.42674 0.45754 0.46096 0.46131 Eigenvalues --- 0.46714 0.47920 0.48569 0.48979 0.49598 Eigenvalues --- 0.51029 0.51627 0.52106 0.52416 0.53860 Eigenvalues --- 0.55105 0.55938 0.57047 0.59535 0.61163 Eigenvalues --- 0.64384 0.67378 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-9.18203125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28540 0.71460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 -0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 -0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 -0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 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-2.44255 -0.00000 -0.00000 -0.00000 -0.00000 -2.44255 D56 0.53889 0.00000 -0.00000 0.00000 -0.00000 0.53889 D57 1.27786 0.00000 -0.00000 -0.00000 -0.00000 1.27786 D58 -2.02389 0.00000 -0.00000 0.00000 -0.00000 -2.02389 D59 -0.19088 0.00000 -0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 -0.00000 0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 -0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 -0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 -0.00000 0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 -0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 -0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 -0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 -0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51686 D70 -2.40518 0.00000 -0.00000 0.00000 0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 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0.00000 0.00753 D92 -3.12367 0.00000 0.00000 -0.00000 0.00000 -3.12367 D93 3.13487 -0.00000 -0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 -0.00000 0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.075858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578340 5.333667 7.261305 2 9 0 -1.127516 7.968447 3.817423 3 9 0 3.875575 9.622281 3.827619 4 8 0 3.099157 5.642118 4.899178 5 1 0 3.278956 5.389134 3.971795 6 7 0 5.299205 7.394293 0.961998 7 7 0 4.424361 5.993437 2.492935 8 7 0 4.969127 7.070868 3.098478 9 7 0 2.035440 7.549763 8.474668 10 7 0 -0.329125 9.373869 15.482034 11 6 0 4.644333 6.235776 1.212872 12 6 0 5.481510 7.894431 2.169875 13 6 0 4.924535 7.192400 4.546623 14 6 0 3.516945 6.947935 5.055011 15 6 0 2.405368 8.022701 4.909240 16 6 0 1.045696 7.535068 4.562286 17 6 0 0.101546 8.395017 4.137223 18 6 0 0.338429 9.827049 4.264446 19 6 0 1.627521 10.192308 4.201392 20 6 0 2.655286 9.363438 4.345399 21 6 0 3.040047 7.600897 6.286248 22 6 0 2.257444 6.937828 7.349622 23 6 0 0.953192 5.546234 8.843941 24 6 0 1.296784 6.773811 9.340237 25 6 0 0.946972 7.315623 10.666763 26 6 0 0.339280 6.516342 11.643378 27 6 0 0.007399 7.041421 12.882007 28 6 0 0.286477 8.384023 13.162358 29 6 0 0.898670 9.190805 12.197727 30 6 0 1.225256 8.656065 10.960511 31 6 0 -0.054526 8.932883 14.447533 32 1 0 4.320321 5.552498 0.441549 33 1 0 5.958830 8.830794 2.419597 34 1 0 0.815540 6.482151 4.667159 35 1 0 -0.478146 10.461982 4.602275 36 1 0 3.661869 8.394631 6.688464 37 1 0 0.371237 4.765992 9.311852 38 1 0 0.130295 5.471100 11.442014 39 1 0 -0.461924 6.420098 13.636388 40 1 0 1.113116 10.229601 12.422686 41 1 0 1.699554 9.270387 10.204434 42 1 0 5.293349 8.179789 4.814262 43 1 0 5.569276 6.427046 4.988197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111169 0.000000 3 F 5.954805 5.269364 0.000000 4 O 2.826246 4.944367 4.194373 0.000000 5 H 3.703518 5.108198 4.277414 0.977941 0.000000 6 N 7.600809 7.055909 3.899030 4.838566 4.142577 7 N 5.592181 6.039725 3.905259 2.769404 1.965747 8 N 5.643088 6.204159 2.870054 2.963214 2.539211 9 N 2.567542 5.645310 5.410776 4.189836 5.146894 10 N 9.356390 11.776068 12.392199 11.733538 12.703620 11 C 6.840881 6.565065 4.346987 4.040897 3.192602 12 C 6.907598 6.811690 2.883158 4.265866 3.791394 13 C 4.692697 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964327 1.379851 1.913075 15 C 3.667028 3.698146 2.426946 2.479641 2.928760 16 C 3.523432 2.337839 3.592271 2.813087 3.152961 17 C 4.616565 1.339712 3.980619 4.140616 4.377058 18 C 5.541572 2.408988 3.569895 5.053528 5.331737 19 C 5.742114 3.561350 2.349125 4.832892 5.084332 20 C 5.089339 4.066245 1.350631 3.788392 4.040252 21 C 2.868389 4.857857 3.290739 2.400890 3.210244 22 C 1.744223 4.999656 4.714780 2.896899 3.853785 23 C 1.714856 5.955028 7.093516 4.491716 5.401080 24 C 2.544650 6.148647 6.719591 4.924660 5.887827 25 C 3.990478 7.186316 7.789177 6.379463 7.346571 26 C 4.704950 8.093558 9.123505 7.339307 8.292496 27 C 6.080836 9.182271 10.178683 8.674248 9.634574 28 C 6.767275 9.460438 10.077315 9.149281 10.118831 29 C 6.301407 8.707990 8.894203 8.408575 9.369334 30 C 4.984689 7.551958 7.670458 7.023897 7.983275 31 C 8.201370 10.727566 11.344758 10.580450 11.550383 32 H 7.353599 6.849253 5.312852 4.622740 3.684259 33 H 7.406803 7.274191 2.636081 4.949112 4.629910 34 H 2.937766 2.589710 4.464198 2.444257 2.783278 35 H 6.131817 2.693583 4.501120 6.009687 6.344061 36 H 3.746831 5.600244 3.120454 3.330844 4.069389 37 H 2.446241 6.533814 8.120391 5.261258 6.112229 38 H 4.426517 8.121159 9.446610 7.186939 8.107093 39 H 6.781202 9.962554 11.192848 9.467069 10.414482 40 H 7.129268 9.175174 9.048492 9.032858 9.976901 41 H 4.916753 7.105018 6.747049 6.577914 7.510288 42 H 5.281072 6.501220 2.250406 3.355811 3.543344 43 H 4.721236 6.970915 3.798038 2.593362 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626479 6.143230 0.000000 10 N 15.698034 14.238667 13.664836 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827295 15.433466 12 C 1.319978 2.199025 1.342794 7.193372 14.600198 13 C 3.609803 2.430087 1.453920 4.889183 12.326514 14 C 4.486473 2.880747 2.439665 3.775064 11.375422 15 C 4.934562 3.746034 3.279894 3.615632 11.003958 16 C 5.574427 4.251378 4.213257 4.035658 11.158504 17 C 6.172452 5.211334 5.150312 4.823674 11.395102 18 C 6.436906 5.876195 5.513563 5.078567 11.246568 19 C 5.639488 5.326505 4.703843 5.040866 11.478292 20 C 4.723902 4.232985 3.487772 4.552415 11.529590 21 C 5.787411 4.346203 3.763530 2.408533 9.952749 22 C 7.089600 5.401372 5.044121 1.299799 8.874725 23 C 9.188481 7.251502 7.173743 2.306892 7.769131 24 C 9.305872 7.568108 7.248027 1.377289 6.864805 25 C 10.636286 8.980639 8.574181 2.458631 5.389957 26 C 11.809469 10.034537 9.734388 3.739739 4.831925 27 C 13.046622 11.337577 10.969825 4.878115 3.509088 28 C 13.227086 11.690747 11.177355 5.072406 2.596085 29 C 12.199745 10.809100 10.191128 4.224504 3.511077 30 C 10.870115 9.435237 8.851044 2.838964 4.834823 31 C 14.590728 13.100121 12.550109 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587243 16.199889 33 H 2.150171 3.226541 2.130195 7.327886 14.507259 34 H 5.887570 4.241424 4.478799 4.138246 11.253169 35 H 7.485995 6.960731 6.590436 5.458439 10.935051 36 H 6.039368 4.893832 4.043424 2.559218 9.706380 37 H 10.045541 8.026959 8.065920 3.349602 7.732670 38 H 11.842594 9.939711 9.776919 4.093356 5.635994 39 H 13.956355 12.175154 11.872969 5.844342 3.485514 40 H 12.526360 11.292006 10.572950 4.859945 3.488831 41 H 10.094545 8.810799 8.125429 2.462814 5.655025 42 H 3.931536 3.305122 2.068511 4.940595 12.117731 43 H 4.149553 2.779421 2.084640 5.089594 12.393366 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066964 3.616542 1.516420 0.000000 15 C 4.676451 4.121070 2.677142 1.553053 0.000000 16 C 5.084970 5.052645 3.893977 2.587388 1.485555 17 C 5.818167 5.750222 4.987496 3.821169 2.458094 18 C 6.383584 5.879924 5.296542 4.360878 2.818451 19 C 5.804011 4.925497 4.470898 3.850266 2.411076 20 C 4.852969 3.857257 3.146965 2.660952 1.475788 21 C 5.493308 4.794938 2.597010 1.473003 1.573813 22 C 6.621919 6.175716 3.877498 2.617573 2.674752 23 C 8.504893 8.400169 6.078517 4.784724 4.870686 24 C 8.806226 8.377458 6.026153 4.829347 4.735232 25 C 10.208457 9.648531 7.300158 6.183180 5.981300 26 C 11.287500 10.866872 8.476176 7.327374 7.203226 27 C 12.582485 12.059987 9.678825 8.578317 8.383209 28 C 12.899460 12.168104 9.857101 8.844623 8.528436 29 C 11.976193 11.101388 8.873590 7.931218 7.533701 30 C 10.609634 9.796482 7.547512 6.560829 6.197717 31 C 14.300695 13.508033 11.218215 10.242797 9.892348 32 H 1.080182 3.133707 4.461612 4.886377 5.452450 33 H 3.149318 1.080264 2.877210 4.056275 4.413436 34 H 5.162601 5.477430 4.171669 2.768569 2.226983 35 H 7.455780 6.930107 6.315237 5.339874 3.789324 36 H 5.967244 4.896829 2.761733 2.186802 2.209698 37 H 9.274324 9.322545 7.023346 5.725125 5.841818 38 H 11.206989 10.976365 8.572866 7.378635 7.373179 39 H 13.433227 12.999192 10.594066 9.473651 9.324850 40 H 12.412899 11.386660 9.261958 8.416078 7.936763 41 H 9.936234 8.986132 6.835887 5.934075 5.485797 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891681 3.178657 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042546 3.613484 2.649809 22 C 3.097462 4.134102 4.642039 4.571629 3.881652 23 C 4.721926 5.567231 6.298816 6.602574 6.140444 24 C 4.844726 5.579270 6.000363 6.180877 5.787927 25 C 6.109217 6.671935 6.904147 7.109113 6.860869 26 C 7.188789 7.741337 8.087609 8.399729 8.168864 27 C 8.398780 8.849425 9.062652 9.375818 9.234541 28 C 8.675158 9.027036 9.014314 9.239438 9.182008 29 C 7.814284 8.138821 7.978448 8.091700 8.048264 30 C 6.498166 6.920125 6.855287 6.943166 6.804782 31 C 10.044027 10.325509 10.229819 10.459390 10.468121 32 H 5.624431 6.287765 6.981532 6.550986 5.704004 33 H 5.514427 6.119470 5.998741 4.877371 3.860806 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380038 4.355794 3.681813 2.727957 37 H 5.539047 6.326084 7.147844 7.559097 7.142762 38 H 7.240758 7.868296 8.398517 8.772577 8.478668 39 H 9.265819 9.718639 10.004059 10.373742 10.232435 40 H 8.309690 8.546220 8.204821 8.237457 8.268681 41 H 5.939082 6.334899 6.119313 6.073849 5.937202 42 H 4.303686 5.240184 5.250428 4.226599 2.929204 43 H 4.676739 5.873086 6.280573 5.507604 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096658 4.721583 3.025697 2.507502 1.400684 27 C 7.281072 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485282 5.516003 4.953155 3.763722 2.421258 30 C 5.124020 4.129923 3.771595 2.484610 1.400184 31 C 8.829334 7.726951 6.624585 5.707198 4.232346 32 H 6.324203 7.341395 9.051949 9.477342 10.910687 33 H 4.998293 6.448932 8.781625 8.594248 9.768839 34 H 2.970097 3.079341 4.282569 4.706837 6.058646 35 H 4.837278 5.239373 6.648687 6.261091 6.979151 36 H 1.085567 2.128807 4.482898 3.905456 4.935766 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291630 4.839806 2.726314 2.734085 2.161074 39 H 8.226947 6.869238 5.072844 4.655651 3.406704 40 H 6.948311 6.154773 5.896347 4.634406 3.406192 41 H 4.465008 3.728541 4.034514 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199496 7.340950 43 H 3.075689 4.099447 6.078719 6.108575 7.375729 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927223 13.250780 13.642156 12.773124 11.395618 33 H 11.046002 12.168953 12.156566 11.015745 9.766497 34 H 6.992541 8.273427 8.721550 8.003323 6.670836 35 H 8.112546 8.971619 8.841809 7.823196 6.825692 36 H 6.254498 7.317534 7.301006 6.214591 4.925019 37 H 2.915607 4.249231 5.284291 5.308995 4.310464 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599226 9.712140 9.736590 8.651642 7.385973 43 H 8.464766 9.675959 9.927469 9.023871 7.714115 31 32 33 34 35 31 C 0.000000 32 H 15.057685 0.000000 33 H 13.447755 4.164686 0.000000 34 H 10.120218 5.568081 6.084496 0.000000 35 H 9.972296 8.027450 6.989958 4.185319 0.000000 36 H 8.620003 6.894580 4.867185 3.980559 5.076007 37 H 6.627177 9.741464 9.759456 4.971496 7.439480 38 H 4.588164 11.771710 11.254482 6.884072 8.488883 39 H 2.671707 14.061521 13.147393 9.059958 9.897085 40 H 2.672989 13.255531 11.202651 8.618593 7.984043 41 H 4.603759 10.770563 8.884726 6.262360 6.127516 42 H 11.043859 5.193270 2.569259 4.791074 6.209951 43 H 11.286514 4.795490 3.539416 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604187 2.256728 0.000000 39 H 8.317338 4.704449 2.463047 0.000000 40 H 6.537932 6.330774 4.956913 4.297225 0.000000 41 H 4.120639 4.780241 4.292873 4.957262 2.486895 42 H 2.494097 7.490629 8.827300 10.679401 8.919877 43 H 3.224981 6.962234 8.494004 10.543559 9.465116 41 42 43 41 H 0.000000 42 H 6.569530 0.000000 43 H 7.090025 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253067 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4349785857 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000002 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2841 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2498 1725. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001849 -0.000000438 0.000000154 2 9 -0.000000687 -0.000002791 0.000000378 3 9 -0.000002010 0.000001243 -0.000000302 4 8 0.000001323 0.000000658 -0.000000025 5 1 0.000001418 0.000000770 -0.000000041 6 7 -0.000000555 0.000002257 -0.000000363 7 7 0.000000768 0.000001615 -0.000000194 8 7 -0.000000083 0.000002110 -0.000000327 9 7 0.000000257 -0.000000039 0.000000016 10 7 -0.000000375 -0.000001654 0.000000238 11 6 0.000000419 0.000001745 -0.000000248 12 6 -0.000000842 0.000002492 -0.000000419 13 6 0.000000023 0.000002120 -0.000000319 14 6 0.000000293 0.000001042 -0.000000118 15 6 -0.000000623 0.000000095 -0.000000066 16 6 -0.000000229 -0.000000995 0.000000147 17 6 -0.000000982 -0.000001776 0.000000219 18 6 -0.000002123 -0.000001590 0.000000127 19 6 -0.000002451 -0.000000533 -0.000000066 20 6 -0.000001717 0.000000274 -0.000000106 21 6 -0.000000078 0.000000671 -0.000000106 22 6 0.000000574 0.000000097 0.000000011 23 6 0.000001864 -0.000000912 0.000000234 24 6 0.000000965 -0.000000590 0.000000115 25 6 0.000000665 -0.000000816 0.000000170 26 6 0.000001431 -0.000001253 0.000000299 27 6 0.000001184 -0.000001396 0.000000318 28 6 0.000000119 -0.000001233 0.000000235 29 6 -0.000000678 -0.000000836 0.000000153 30 6 -0.000000383 -0.000000564 0.000000094 31 6 -0.000000139 -0.000001513 0.000000059 32 1 0.000000862 0.000001450 -0.000000175 33 1 -0.000001560 0.000002872 -0.000000518 34 1 0.000000614 -0.000001185 0.000000210 35 1 -0.000002593 -0.000002224 0.000000195 36 1 -0.000000679 0.000001199 -0.000000218 37 1 0.000002562 -0.000001344 0.000000339 38 1 0.000002261 -0.000001452 0.000000337 39 1 0.000001778 -0.000001814 0.000000354 40 1 -0.000001459 -0.000000632 0.000000009 41 1 -0.000000953 -0.000000225 -0.000000024 42 1 -0.000000727 0.000002432 -0.000000408 43 1 0.000000698 0.000002662 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002872 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000027 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 78 125 DE= -1.46D-11 DEPred=-6.08D-12 R= 2.40D+00 Trust test= 2.40D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00125 0.00276 0.00412 0.00850 0.01051 Eigenvalues --- 0.01339 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02004 0.02080 0.02098 Eigenvalues --- 0.02127 0.02148 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03670 0.04556 0.05169 0.05781 Eigenvalues --- 0.05803 0.06123 0.06353 0.07144 0.07471 Eigenvalues --- 0.08305 0.08912 0.09229 0.10392 0.12298 Eigenvalues --- 0.13353 0.14382 0.15307 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16208 0.17255 0.18311 0.20428 0.21603 Eigenvalues --- 0.22002 0.22315 0.22633 0.22963 0.23750 Eigenvalues --- 0.23828 0.24271 0.24524 0.24680 0.25024 Eigenvalues --- 0.25155 0.25706 0.25960 0.27351 0.28762 Eigenvalues --- 0.29196 0.29869 0.30645 0.31475 0.32632 Eigenvalues --- 0.33284 0.33494 0.34275 0.34649 0.34906 Eigenvalues --- 0.35129 0.35228 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35915 0.35923 Eigenvalues --- 0.36093 0.36819 0.37796 0.40039 0.42339 Eigenvalues --- 0.42493 0.42668 0.45754 0.46099 0.46131 Eigenvalues --- 0.46714 0.47920 0.48569 0.48979 0.49597 Eigenvalues --- 0.51028 0.51627 0.52108 0.52414 0.53860 Eigenvalues --- 0.55105 0.55937 0.57046 0.59536 0.61159 Eigenvalues --- 0.64384 0.67374 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.31154348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25309657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58507 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 -0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 0.00000 0.00000 -0.00000 -0.00000 2.01263 A23 1.99970 0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 -0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A26 2.03739 0.00000 0.00000 0.00000 0.00000 2.03739 A27 2.14523 -0.00000 0.00000 -0.00000 -0.00000 2.14523 A28 1.94333 -0.00000 0.00000 -0.00000 -0.00000 1.94333 A29 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A30 2.10538 -0.00000 0.00000 -0.00000 -0.00000 2.10538 A31 2.10141 0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 0.00000 0.00000 0.00000 0.00000 2.08413 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11237 -0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00400 -0.00000 0.00000 -0.00000 -0.00000 2.00400 A38 2.06984 0.00000 0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 -0.00000 0.00000 0.00000 0.00000 2.18573 A40 2.17565 -0.00000 0.00000 0.00000 0.00000 2.17565 A41 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 A42 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A43 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A44 2.18236 0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 0.00000 0.00000 0.00000 0.00000 2.13696 A47 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 0.00000 0.00000 0.00000 0.00000 1.99360 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A52 1.93317 -0.00000 0.00000 -0.00000 -0.00000 1.93317 A53 2.10219 0.00000 0.00000 0.00000 0.00000 2.10219 A54 2.24781 0.00000 0.00000 -0.00000 -0.00000 2.24781 A55 1.99575 0.00000 0.00000 0.00000 0.00000 1.99575 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 A57 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 A58 2.11805 -0.00000 0.00000 -0.00000 -0.00000 2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 -0.00000 0.00000 0.00000 0.00000 2.07858 A61 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A62 2.09901 0.00000 0.00000 -0.00000 -0.00000 2.09901 A63 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A64 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 -0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A68 2.09173 -0.00000 0.00000 -0.00000 -0.00000 2.09173 A69 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 -0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A74 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A75 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 -0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D4 3.12432 0.00000 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-0.00000 -0.00000 -2.56341 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38611 0.00000 0.00000 0.00000 0.00000 -2.38610 D46 0.20133 -0.00000 0.00000 0.00000 0.00000 0.20133 D47 -2.89082 0.00000 0.00000 -0.00000 -0.00000 -2.89082 D48 0.26532 -0.00000 0.00000 -0.00000 -0.00000 0.26532 D49 -0.30398 0.00000 0.00000 -0.00000 -0.00000 -0.30398 D50 2.85216 -0.00000 0.00000 -0.00000 -0.00000 2.85215 D51 2.26905 0.00000 0.00000 -0.00000 -0.00000 2.26905 D52 -0.85800 0.00000 0.00000 -0.00000 -0.00000 -0.85800 D53 0.10421 0.00000 0.00000 0.00000 0.00000 0.10421 D54 3.08565 0.00000 0.00000 0.00000 0.00000 3.08565 D55 -2.44255 0.00000 0.00000 0.00000 0.00000 -2.44255 D56 0.53889 -0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 -0.00000 0.00000 0.00000 0.00000 1.27786 D58 -2.02389 -0.00000 0.00000 0.00000 0.00000 -2.02389 D59 -0.19088 0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51686 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 -0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 -0.00000 0.00000 -0.00000 -0.00000 2.71970 D74 -0.25449 0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14571 -0.00000 0.00000 -0.00001 -0.00001 -0.14572 D76 2.98318 -0.00000 0.00000 -0.00001 -0.00001 2.98316 D77 1.17053 -0.00000 0.00000 -0.00001 -0.00001 1.17052 D78 -1.98376 -0.00000 0.00000 -0.00001 -0.00001 -1.98377 D79 -2.75769 -0.00000 0.00000 -0.00001 -0.00001 -2.75770 D80 0.37119 -0.00000 0.00000 -0.00001 -0.00001 0.37118 D81 0.01200 0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 -0.00000 0.00000 0.00000 0.00000 -3.12438 D84 0.00884 0.00000 0.00000 0.00000 0.00000 0.00885 D85 -3.00627 0.00000 0.00000 0.00002 0.00002 -3.00625 D86 0.13600 0.00000 0.00000 0.00002 0.00002 0.13602 D87 0.14404 0.00000 0.00000 0.00002 0.00002 0.14405 D88 -2.99688 -0.00000 0.00000 0.00002 0.00002 -2.99686 D89 -3.13339 -0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 0.00000 0.00000 0.01860 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.931788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578313 5.333681 7.261295 2 9 0 -1.127518 7.968452 3.817399 3 9 0 3.875574 9.622282 3.827613 4 8 0 3.099150 5.642123 4.899180 5 1 0 3.278959 5.389134 3.971800 6 7 0 5.299220 7.394280 0.962006 7 7 0 4.424377 5.993426 2.492947 8 7 0 4.969132 7.070865 3.098487 9 7 0 2.035431 7.549769 8.474666 10 7 0 -0.329093 9.373849 15.482052 11 6 0 4.644355 6.235759 1.212884 12 6 0 5.481514 7.894426 2.169882 13 6 0 4.924530 7.192404 4.546631 14 6 0 3.516938 6.947940 5.055011 15 6 0 2.405362 8.022706 4.909232 16 6 0 1.045691 7.535072 4.562273 17 6 0 0.101543 8.395022 4.137205 18 6 0 0.338427 9.827053 4.264426 19 6 0 1.627518 10.192312 4.201377 20 6 0 2.655282 9.363442 4.345391 21 6 0 3.040034 7.600905 6.286245 22 6 0 2.257428 6.937837 7.349618 23 6 0 0.953171 5.546245 8.843934 24 6 0 1.296773 6.773817 9.340234 25 6 0 0.946969 7.315624 10.666764 26 6 0 0.339293 6.516337 11.643384 27 6 0 0.007420 7.041411 12.882017 28 6 0 0.286491 8.384014 13.162368 29 6 0 0.898668 9.190803 12.197732 30 6 0 1.225246 8.656068 10.960512 31 6 0 -0.054503 8.932869 14.447547 32 1 0 4.320352 5.552474 0.441563 33 1 0 5.958826 8.830794 2.419601 34 1 0 0.815534 6.482155 4.667145 35 1 0 -0.478150 10.461988 4.602250 36 1 0 3.661855 8.394640 6.688462 37 1 0 0.371211 4.766005 9.311842 38 1 0 0.130316 5.471093 11.442020 39 1 0 -0.461890 6.420082 13.636402 40 1 0 1.113109 10.229600 12.422692 41 1 0 1.699532 9.270395 10.204431 42 1 0 5.293342 8.179795 4.814267 43 1 0 5.569270 6.427052 4.988212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111161 0.000000 3 F 5.954803 5.269363 0.000000 4 O 2.826246 4.944368 4.194372 0.000000 5 H 3.703518 5.108205 4.277415 0.977941 0.000000 6 N 7.600806 7.055912 3.899034 4.838563 4.142574 7 N 5.592181 6.039738 3.905268 2.769404 1.965746 8 N 5.643087 6.204163 2.870057 2.963213 2.539209 9 N 2.567542 5.645324 5.410780 4.189834 5.146893 10 N 9.356389 11.776110 12.392211 11.733534 12.703618 11 C 6.840879 6.565077 4.346995 4.040895 3.192600 12 C 6.907596 6.811688 2.883158 4.265864 3.791391 13 C 4.692699 6.145024 2.742554 2.420677 2.508011 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667024 3.698146 2.426946 2.479641 2.928763 16 C 3.523426 2.337839 3.592271 2.813087 3.152966 17 C 4.616557 1.339712 3.980619 4.140617 4.377064 18 C 5.541565 2.408988 3.569895 5.053528 5.331743 19 C 5.742109 3.561350 2.349125 4.832892 5.084336 20 C 5.089336 4.066245 1.350631 3.788392 4.040256 21 C 2.868389 4.857858 3.290739 2.400890 3.210245 22 C 1.744223 4.999659 4.714781 2.896898 3.853785 23 C 1.714856 5.955032 7.093517 4.491715 5.401080 24 C 2.544650 6.148662 6.719595 4.924658 5.887826 25 C 3.990478 7.186340 7.789184 6.379460 7.346570 26 C 4.704950 8.093591 9.123511 7.339302 8.292492 27 C 6.080836 9.182308 10.178691 8.674243 9.634571 28 C 6.767275 9.460473 10.077325 9.149278 10.118830 29 C 6.301406 8.708017 8.894214 8.408574 9.369335 30 C 4.984689 7.551978 7.670467 7.023897 7.983276 31 C 8.201370 10.727605 11.344769 10.580447 11.550381 32 H 7.353597 6.849270 5.312862 4.622739 3.684257 33 H 7.406800 7.274183 2.636075 4.949109 4.629906 34 H 2.937761 2.589710 4.464197 2.444258 2.783283 35 H 6.131810 2.693583 4.501120 6.009687 6.344067 36 H 3.746832 5.600244 3.120455 3.330843 4.069389 37 H 2.446241 6.533816 8.120391 5.261257 6.112229 38 H 4.426516 8.121194 9.446614 7.186931 8.107087 39 H 6.781202 9.962597 11.192856 9.467063 10.414478 40 H 7.129268 9.175198 9.048504 9.032859 9.976903 41 H 4.916753 7.105030 6.747058 6.577916 7.510291 42 H 5.281074 6.501219 2.250405 3.355811 3.543343 43 H 4.721239 6.970917 3.798038 2.593363 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143229 0.000000 10 N 15.698036 14.238666 13.664832 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433469 12 C 1.319978 2.199025 1.342794 7.193370 14.600196 13 C 3.609803 2.430086 1.453920 4.889178 12.326505 14 C 4.486473 2.880749 2.439665 3.775063 11.375420 15 C 4.934564 3.746042 3.279896 3.615638 11.003970 16 C 5.574428 4.251389 4.213259 4.035669 11.158526 17 C 6.172456 5.211348 5.150316 4.823686 11.395136 18 C 6.436911 5.876209 5.513568 5.078580 11.246605 19 C 5.639494 5.326518 4.703848 5.040875 11.478320 20 C 4.723906 4.232995 3.487776 4.552422 11.529607 21 C 5.787411 4.346206 3.763531 2.408533 9.952750 22 C 7.089599 5.401373 5.044121 1.299799 8.874725 23 C 9.188479 7.251502 7.173742 2.306892 7.769130 24 C 9.305872 7.568108 7.248025 1.377289 6.864805 25 C 10.636287 8.980638 8.574178 2.458631 5.389956 26 C 11.809466 10.034533 9.734382 3.739738 4.831924 27 C 13.046621 11.337573 10.969819 4.878114 3.509088 28 C 13.227087 11.690747 11.177352 5.072406 2.596084 29 C 12.199749 10.809103 10.191128 4.224505 3.511077 30 C 10.870119 9.435241 8.851045 2.838966 4.834822 31 C 14.590730 13.100120 12.550105 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199894 33 H 2.150171 3.226541 2.130195 7.327883 14.507256 34 H 5.887569 4.241432 4.478800 4.138256 11.253190 35 H 7.486001 6.960745 6.590441 5.458454 10.935098 36 H 6.039369 4.893835 4.043424 2.559216 9.706376 37 H 10.045539 8.026958 8.065919 3.349602 7.732668 38 H 11.842588 9.939704 9.776910 4.093354 5.635994 39 H 13.956352 12.175149 11.872960 5.844341 3.485513 40 H 12.526367 11.292011 10.572953 4.859947 3.488831 41 H 10.094552 8.810806 8.125433 2.462817 5.655025 42 H 3.931537 3.305122 2.068512 4.940591 12.117722 43 H 4.149553 2.779417 2.084640 5.089584 12.393344 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616540 1.516420 0.000000 15 C 4.676457 4.121068 2.677142 1.553053 0.000000 16 C 5.084978 5.052643 3.893978 2.587388 1.485555 17 C 5.818179 5.750221 4.987497 3.821170 2.458094 18 C 6.383597 5.879924 5.296543 4.360878 2.818451 19 C 5.804024 4.925498 4.470898 3.850266 2.411076 20 C 4.852979 3.857257 3.146965 2.660951 1.475788 21 C 5.493310 4.794937 2.597009 1.473003 1.573814 22 C 6.621920 6.175715 3.877496 2.617573 2.674754 23 C 8.504891 8.400167 6.078515 4.784724 4.870687 24 C 8.806226 8.377456 6.026149 4.829346 4.735237 25 C 10.208458 9.648529 7.300151 6.183179 5.981308 26 C 11.287498 10.866867 8.476165 7.327371 7.203235 27 C 12.582484 12.059982 9.678814 8.578314 8.383219 28 C 12.899462 12.168102 9.857092 8.844622 8.528447 29 C 11.976199 11.101389 8.873585 7.931219 7.533712 30 C 10.609639 9.796484 7.547509 6.560830 6.197726 31 C 14.300698 13.508031 11.218205 10.242796 9.892360 32 H 1.080182 3.133707 4.461612 4.886379 5.452458 33 H 3.149318 1.080264 2.877211 4.056272 4.413431 34 H 5.162606 5.477426 4.171670 2.768570 2.226983 35 H 7.455794 6.930107 6.315238 5.339874 3.789324 36 H 5.967246 4.896830 2.761732 2.186802 2.209699 37 H 9.274322 9.322543 7.023345 5.725124 5.841819 38 H 11.206983 10.976357 8.572852 7.378629 7.373187 39 H 13.433224 12.999186 10.594053 9.473647 9.324861 40 H 12.412906 11.386664 9.261956 8.416080 7.936774 41 H 9.936242 8.986137 6.835888 5.934078 5.485805 42 H 4.143720 2.666387 1.087470 2.175094 2.893808 43 H 3.891679 3.178659 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042546 3.613484 2.649809 22 C 3.097464 4.134105 4.642041 4.571631 3.881653 23 C 4.721929 5.567234 6.298819 6.602576 6.140445 24 C 4.844735 5.579282 6.000375 6.180885 5.787933 25 C 6.109232 6.671955 6.904168 7.109128 6.860878 26 C 7.188807 7.741363 8.087637 8.399749 8.168875 27 C 8.398800 8.849455 9.062684 9.375841 9.234554 28 C 8.675178 9.027064 9.014346 9.239461 9.182022 29 C 7.814301 8.138844 7.978473 8.091720 8.048277 30 C 6.498179 6.920142 6.855306 6.943181 6.804793 31 C 10.044048 10.325540 10.229854 10.459416 10.468137 32 H 5.624443 6.287782 6.981550 6.551004 5.704016 33 H 5.514421 6.119463 5.998733 4.877364 3.860800 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355793 3.681812 2.727957 37 H 5.539049 6.326085 7.147845 7.559098 7.142762 38 H 7.240776 7.868323 8.398545 8.772595 8.478678 39 H 9.265842 9.718672 10.004094 10.373767 10.232450 40 H 8.309706 8.546241 8.204845 8.237477 8.268695 41 H 5.939091 6.334910 6.119325 6.073860 5.937211 42 H 4.303685 5.240182 5.250426 4.226597 2.929202 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096657 4.721582 3.025698 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210208 4.268737 2.793873 29 C 6.485284 5.516004 4.953154 3.763722 2.421258 30 C 5.124022 4.129925 3.771595 2.484610 1.400184 31 C 8.829334 7.726951 6.624584 5.707197 4.232345 32 H 6.324207 7.341396 9.051949 9.477344 10.910689 33 H 4.998291 6.448930 8.781622 8.594245 9.768835 34 H 2.970098 3.079344 4.282573 4.706847 6.058661 35 H 4.837278 5.239376 6.648691 6.261106 6.979176 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930873 3.482096 1.079996 2.211058 2.944124 38 H 6.291627 4.839804 2.726315 2.734084 2.161074 39 H 8.226945 6.869237 5.072844 4.655651 3.406704 40 H 6.948313 6.154775 5.896347 4.634406 3.406192 41 H 4.465011 3.728543 4.034513 2.672443 2.145048 42 H 2.753040 4.145749 6.481580 6.199493 7.340945 43 H 3.075687 4.099443 6.078715 6.108565 7.375715 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927223 13.250781 13.642160 12.773131 11.395625 33 H 11.045996 12.168947 12.156563 11.015746 9.766497 34 H 6.992559 8.273447 8.721568 8.003338 6.670849 35 H 8.112580 8.971659 8.841847 7.823228 6.825716 36 H 6.254493 7.317530 7.301003 6.214590 4.925019 37 H 2.915608 4.249231 5.284290 5.308993 4.310462 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599217 9.712130 9.736583 8.651639 7.385971 43 H 8.464747 9.675937 9.927450 9.023858 7.714105 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120238 5.568088 6.084489 0.000000 35 H 9.972340 8.027469 6.989951 4.185319 0.000000 36 H 8.620000 6.894583 4.867184 3.980560 5.076007 37 H 6.627175 9.741463 9.759454 4.971499 7.439482 38 H 4.588164 11.771707 11.254473 6.884090 8.488917 39 H 2.671707 14.061521 13.147386 9.059980 9.897129 40 H 2.672988 13.255541 11.202654 8.618607 7.984073 41 H 4.603759 10.770572 8.884729 6.262369 6.127530 42 H 11.043851 5.193271 2.569260 4.791074 6.209950 43 H 11.286494 4.795488 3.539420 4.764884 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604181 2.256732 0.000000 39 H 8.317332 4.704450 2.463047 0.000000 40 H 6.537933 6.330772 4.956913 4.297224 0.000000 41 H 4.120642 4.780238 4.292873 4.957262 2.486895 42 H 2.494096 7.490628 8.827288 10.679389 8.919875 43 H 3.224978 6.962232 8.493981 10.543535 9.465106 41 42 43 41 H 0.000000 42 H 6.569532 0.000000 43 H 7.090021 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253058 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4343589707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000031 0.000018 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2853. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1234 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2853. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1930 36. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001862 -0.000000490 0.000000223 2 9 -0.000000585 -0.000002784 0.000000429 3 9 -0.000001920 0.000001244 -0.000000321 4 8 0.000001313 0.000000656 0.000000010 5 1 0.000001388 0.000000785 -0.000000096 6 7 -0.000000596 0.000002282 -0.000000372 7 7 0.000000751 0.000001715 -0.000000143 8 7 -0.000000100 0.000002088 -0.000000397 9 7 0.000000221 -0.000000041 0.000000029 10 7 -0.000000416 -0.000001629 0.000000149 11 6 0.000000388 0.000001727 -0.000000328 12 6 -0.000000766 0.000002424 -0.000000308 13 6 0.000000092 0.000002110 -0.000000356 14 6 0.000000377 0.000000946 -0.000000140 15 6 -0.000000574 0.000000069 0.000000075 16 6 -0.000000268 -0.000001021 0.000000079 17 6 -0.000001127 -0.000001578 0.000000107 18 6 -0.000002038 -0.000001642 0.000000194 19 6 -0.000002580 -0.000000664 -0.000000050 20 6 -0.000001792 0.000000455 -0.000000183 21 6 -0.000000091 0.000000698 -0.000000148 22 6 0.000000551 0.000000135 0.000000049 23 6 0.000001881 -0.000000892 0.000000283 24 6 0.000000939 -0.000000627 0.000000047 25 6 0.000000686 -0.000000827 0.000000172 26 6 0.000001424 -0.000001284 0.000000312 27 6 0.000001167 -0.000001491 0.000000263 28 6 0.000000105 -0.000001253 0.000000142 29 6 -0.000000649 -0.000000788 0.000000093 30 6 -0.000000331 -0.000000557 0.000000052 31 6 -0.000000151 -0.000001451 0.000000355 32 1 0.000000832 0.000001455 -0.000000200 33 1 -0.000001549 0.000002867 -0.000000525 34 1 0.000000607 -0.000001281 0.000000232 35 1 -0.000002547 -0.000002254 0.000000211 36 1 -0.000000649 0.000001233 -0.000000215 37 1 0.000002572 -0.000001343 0.000000333 38 1 0.000002248 -0.000001448 0.000000330 39 1 0.000001750 -0.000001829 0.000000364 40 1 -0.000001450 -0.000000592 0.000000010 41 1 -0.000000945 -0.000000233 -0.000000016 42 1 -0.000000726 0.000002450 -0.000000403 43 1 0.000000695 0.000002658 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002867 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000042 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 78 126 DE= -4.55D-13 DEPred=-3.93D-12 R= 1.16D-01 Trust test= 1.16D-01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00126 0.00276 0.00414 0.00851 0.01051 Eigenvalues --- 0.01339 0.01637 0.01684 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02005 0.02080 0.02098 Eigenvalues --- 0.02127 0.02148 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03440 0.03668 0.04556 0.05169 0.05780 Eigenvalues --- 0.05802 0.06119 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08912 0.09229 0.10394 0.12300 Eigenvalues --- 0.13353 0.14377 0.15307 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16208 0.17255 0.18310 0.20429 0.21603 Eigenvalues --- 0.22002 0.22315 0.22635 0.22964 0.23751 Eigenvalues --- 0.23828 0.24270 0.24525 0.24680 0.25023 Eigenvalues --- 0.25155 0.25703 0.25959 0.27348 0.28760 Eigenvalues --- 0.29198 0.29869 0.30643 0.31469 0.32632 Eigenvalues --- 0.33283 0.33494 0.34275 0.34649 0.34906 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35914 0.35924 Eigenvalues --- 0.36092 0.36820 0.37786 0.40034 0.42337 Eigenvalues --- 0.42493 0.42669 0.45754 0.46095 0.46131 Eigenvalues --- 0.46711 0.47919 0.48569 0.48974 0.49597 Eigenvalues --- 0.51027 0.51626 0.52101 0.52415 0.53859 Eigenvalues --- 0.55105 0.55937 0.57040 0.59536 0.61152 Eigenvalues --- 0.64384 0.67368 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.23553146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25835038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27737 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A26 2.03739 -0.00000 0.00000 -0.00000 -0.00000 2.03739 A27 2.14523 0.00000 0.00000 0.00000 0.00000 2.14523 A28 1.94333 -0.00000 0.00000 0.00000 0.00000 1.94333 A29 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10538 -0.00000 0.00000 0.00000 0.00000 2.10538 A31 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A35 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A36 2.07867 -0.00000 0.00000 -0.00000 -0.00000 2.07867 A37 2.00400 0.00000 0.00000 -0.00000 -0.00000 2.00400 A38 2.06984 -0.00000 0.00000 0.00000 0.00000 2.06984 A39 2.18573 -0.00000 0.00000 -0.00000 -0.00000 2.18573 A40 2.17565 0.00000 0.00000 0.00000 0.00000 2.17565 A41 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 A42 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A43 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A44 2.18236 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01256 D4 3.12432 -0.00000 0.00000 0.00000 0.00000 3.12432 D5 -0.87221 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0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71970 0.00000 0.00000 0.00000 0.00000 2.71971 D74 -0.25449 -0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14572 0.00000 0.00000 0.00002 0.00002 -0.14571 D76 2.98316 0.00000 0.00000 0.00002 0.00002 2.98318 D77 1.17052 0.00000 0.00000 0.00002 0.00002 1.17054 D78 -1.98377 0.00000 0.00000 0.00002 0.00002 -1.98376 D79 -2.75770 -0.00000 0.00000 0.00001 0.00001 -2.75769 D80 0.37118 0.00000 0.00000 0.00002 0.00002 0.37120 D81 0.01200 -0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12438 0.00000 0.00000 -0.00000 -0.00000 -3.12439 D84 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D85 -3.00625 -0.00000 0.00000 -0.00003 -0.00003 -3.00629 D86 0.13602 -0.00000 0.00000 -0.00003 -0.00003 0.13599 D87 0.14405 -0.00000 0.00000 -0.00003 -0.00003 0.14402 D88 -2.99686 0.00000 0.00000 -0.00003 -0.00003 -2.99689 D89 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01860 0.00000 0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00000 -0.00000 -3.12368 D93 3.13488 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 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 0.000027 0.000004 NO Predicted change in Energy=-9.825628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578354 5.333660 7.261310 2 9 0 -1.127518 7.968442 3.817439 3 9 0 3.875572 9.622281 3.827617 4 8 0 3.099162 5.642116 4.899177 5 1 0 3.278956 5.389134 3.971792 6 7 0 5.299200 7.394300 0.961993 7 7 0 4.424356 5.993443 2.492929 8 7 0 4.969125 7.070872 3.098473 9 7 0 2.035445 7.549760 8.474668 10 7 0 -0.329140 9.373880 15.482023 11 6 0 4.644326 6.235784 1.212866 12 6 0 5.481507 7.894436 2.169871 13 6 0 4.924537 7.192401 4.546618 14 6 0 3.516950 6.947933 5.055010 15 6 0 2.405371 8.022698 4.909243 16 6 0 1.045698 7.535063 4.562293 17 6 0 0.101545 8.395013 4.137236 18 6 0 0.338427 9.827044 4.264461 19 6 0 1.627518 10.192304 4.201401 20 6 0 2.655285 9.363436 4.345403 21 6 0 3.040054 7.600893 6.286249 22 6 0 2.257452 6.937823 7.349624 23 6 0 0.953204 5.546228 8.843945 24 6 0 1.296790 6.773807 9.340238 25 6 0 0.946974 7.315622 10.666762 26 6 0 0.339267 6.516347 11.643373 27 6 0 0.007381 7.041429 12.881999 28 6 0 0.286470 8.384028 13.162352 29 6 0 0.898678 9.190804 12.197726 30 6 0 1.225268 8.656061 10.960512 31 6 0 -0.054538 8.932891 14.447524 32 1 0 4.320311 5.552508 0.441542 33 1 0 5.958830 8.830797 2.419594 34 1 0 0.815544 6.482145 4.667165 35 1 0 -0.478146 10.461976 4.602297 36 1 0 3.661876 8.394628 6.688465 37 1 0 0.371251 4.765984 9.311856 38 1 0 0.130271 5.471107 11.442006 39 1 0 -0.461954 6.420110 13.636376 40 1 0 1.113133 10.229598 12.422687 41 1 0 1.699578 9.270379 10.204439 42 1 0 5.293351 8.179790 4.814257 43 1 0 5.569281 6.427046 4.988189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111170 0.000000 3 F 5.954807 5.269364 0.000000 4 O 2.826247 4.944368 4.194373 0.000000 5 H 3.703519 5.108196 4.277413 0.977941 0.000000 6 N 7.600811 7.055913 3.899028 4.838568 4.142580 7 N 5.592182 6.039722 3.905255 2.769404 1.965748 8 N 5.643089 6.204160 2.870052 2.963215 2.539212 9 N 2.567542 5.645300 5.410775 4.189838 5.146894 10 N 9.356390 11.776043 12.392194 11.733540 12.703621 11 C 6.840883 6.565065 4.346984 4.040898 3.192604 12 C 6.907600 6.811694 2.883158 4.265868 3.791396 13 C 4.692698 6.145023 2.742555 2.420677 2.508014 14 C 3.351386 4.913664 2.964328 1.379851 1.913075 15 C 3.667029 3.698146 2.426947 2.479641 2.928758 16 C 3.523434 2.337839 3.592271 2.813087 3.152958 17 C 4.616566 1.339712 3.980619 4.140616 4.377056 18 C 5.541572 2.408988 3.569895 5.053528 5.331735 19 C 5.742114 3.561349 2.349125 4.832891 5.084329 20 C 5.089341 4.066246 1.350631 3.788393 4.040251 21 C 2.868389 4.857857 3.290740 2.400890 3.210244 22 C 1.744223 4.999653 4.714781 2.896900 3.853785 23 C 1.714856 5.955022 7.093517 4.491718 5.401081 24 C 2.544650 6.148636 6.719591 4.924662 5.887828 25 C 3.990478 7.186300 7.789176 6.379465 7.346572 26 C 4.704951 8.093533 9.123503 7.339311 8.292499 27 C 6.080837 9.182243 10.178680 8.674251 9.634577 28 C 6.767275 9.460416 10.077311 9.149283 10.118832 29 C 6.301407 8.707976 8.894200 8.408575 9.369333 30 C 4.984689 7.551948 7.670455 7.023898 7.983274 31 C 8.201371 10.727542 11.344754 10.580452 11.550384 32 H 7.353602 6.849252 5.312848 4.622742 3.684260 33 H 7.406805 7.274197 2.636084 4.949113 4.629912 34 H 2.937769 2.589710 4.464198 2.444257 2.783275 35 H 6.131816 2.693584 4.501120 6.009686 6.344058 36 H 3.746831 5.600243 3.120456 3.330844 4.069389 37 H 2.446241 6.533809 8.120391 5.261259 6.112230 38 H 4.426517 8.121129 9.446610 7.186944 8.107098 39 H 6.781203 9.962522 11.192845 9.467074 10.414486 40 H 7.129268 9.175164 9.048488 9.032858 9.976899 41 H 4.916753 7.105018 6.747046 6.577913 7.510285 42 H 5.281072 6.501221 2.250408 3.355811 3.543345 43 H 4.721236 6.970916 3.798039 2.593362 2.712178 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626479 6.143231 0.000000 10 N 15.698033 14.238667 13.664837 7.617197 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433465 12 C 1.319978 2.199024 1.342794 7.193373 14.600198 13 C 3.609803 2.430087 1.453920 4.889185 12.326518 14 C 4.486474 2.880746 2.439665 3.775065 11.375422 15 C 4.934563 3.746031 3.279893 3.615629 11.003950 16 C 5.574429 4.251375 4.213256 4.035653 11.158491 17 C 6.172456 5.211331 5.150312 4.823665 11.395081 18 C 6.436909 5.876192 5.513563 5.078557 11.246542 19 C 5.639489 5.326501 4.703842 5.040858 11.478273 20 C 4.723902 4.232981 3.487771 4.552412 11.529579 21 C 5.787412 4.346202 3.763530 2.408533 9.952748 22 C 7.089601 5.401372 5.044122 1.299799 8.874724 23 C 9.188483 7.251504 7.173745 2.306892 7.769131 24 C 9.305874 7.568109 7.248029 1.377289 6.864805 25 C 10.636287 8.980640 8.574183 2.458631 5.389957 26 C 11.809472 10.034541 9.734393 3.739739 4.831925 27 C 13.046625 11.337580 10.969829 4.878115 3.509088 28 C 13.227086 11.690748 11.177357 5.072406 2.596084 29 C 12.199743 10.809099 10.191127 4.224503 3.511077 30 C 10.870113 9.435236 8.851043 2.838963 4.834822 31 C 14.590727 13.100122 12.550110 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587243 16.199887 33 H 2.150171 3.226541 2.130195 7.327887 14.507259 34 H 5.887572 4.241422 4.478798 4.138242 11.253159 35 H 7.485999 6.960729 6.590435 5.458425 10.935017 36 H 6.039368 4.893831 4.043423 2.559219 9.706380 37 H 10.045544 8.026960 8.065921 3.349602 7.732671 38 H 11.842600 9.939717 9.776927 4.093358 5.635994 39 H 13.956359 12.175159 11.872975 5.844343 3.485514 40 H 12.526356 11.292002 10.572947 4.859943 3.488831 41 H 10.094541 8.810795 8.125425 2.462812 5.655025 42 H 3.931536 3.305122 2.068511 4.940597 12.117734 43 H 4.149552 2.779423 2.084641 5.089599 12.393375 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479589 2.540078 0.000000 14 C 4.066965 3.616543 1.516420 0.000000 15 C 4.676450 4.121071 2.677142 1.553053 0.000000 16 C 5.084969 5.052647 3.893977 2.587388 1.485555 17 C 5.818167 5.750226 4.987497 3.821170 2.458094 18 C 6.383584 5.879928 5.296542 4.360877 2.818451 19 C 5.804009 4.925500 4.470898 3.850265 2.411075 20 C 4.852966 3.857258 3.146965 2.660952 1.475789 21 C 5.493308 4.794939 2.597010 1.473003 1.573813 22 C 6.621920 6.175718 3.877499 2.617574 2.674751 23 C 8.504895 8.400171 6.078519 4.784725 4.870685 24 C 8.806227 8.377460 6.026156 4.829348 4.735229 25 C 10.208458 9.648533 7.300161 6.183181 5.981296 26 C 11.287503 10.866877 8.476183 7.327377 7.203220 27 C 12.582487 12.059990 9.678832 8.578320 8.383202 28 C 12.899460 12.168104 9.857105 8.844624 8.528430 29 C 11.976192 11.101386 8.873590 7.931217 7.533696 30 C 10.609633 9.796480 7.547512 6.560828 6.197713 31 C 14.300695 13.508033 11.218219 10.242798 9.892341 32 H 1.080182 3.133708 4.461613 4.886378 5.452448 33 H 3.149318 1.080264 2.877210 4.056276 4.413439 34 H 5.162601 5.477432 4.171669 2.768569 2.226983 35 H 7.455780 6.930110 6.315236 5.339872 3.789322 36 H 5.967243 4.896830 2.761733 2.186802 2.209698 37 H 9.274326 9.322547 7.023347 5.725125 5.841817 38 H 11.206994 10.976372 8.572877 7.378640 7.373173 39 H 13.433230 12.999197 10.594075 9.473654 9.324843 40 H 12.412895 11.386656 9.261956 8.416076 7.936758 41 H 9.936231 8.986128 6.835882 5.934072 5.485795 42 H 4.143720 2.666385 1.087470 2.175094 2.893808 43 H 3.891682 3.178656 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364173 1.328180 0.000000 21 C 2.637009 3.726086 4.042544 3.613483 2.649809 22 C 3.097460 4.134099 4.642034 4.571626 3.881651 23 C 4.721924 5.567226 6.298810 6.602570 6.140443 24 C 4.844720 5.579261 6.000352 6.180869 5.787924 25 C 6.109209 6.671922 6.904131 7.109102 6.860863 26 C 7.188777 7.741317 8.087586 8.399713 8.168856 27 C 8.398767 8.849403 9.062627 9.375800 9.234532 28 C 8.675148 9.027018 9.014292 9.239422 9.181999 29 C 7.814277 8.138809 7.978432 8.091688 8.048257 30 C 6.498161 6.920116 6.855275 6.943157 6.804777 31 C 10.044015 10.325489 10.229795 10.459372 10.468111 32 H 5.624430 6.287764 6.981530 6.550984 5.704001 33 H 5.514431 6.119476 5.998747 4.877376 3.860810 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300078 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380037 4.355792 3.681812 2.727957 37 H 5.539046 6.326080 7.147839 7.559094 7.142761 38 H 7.240744 7.868273 8.398492 8.772559 8.478661 39 H 9.265804 9.718613 10.004029 10.373721 10.232425 40 H 8.309685 8.546211 8.204808 8.237447 8.268675 41 H 5.939081 6.334897 6.119309 6.073845 5.937199 42 H 4.303686 5.240184 5.250427 4.226599 2.929204 43 H 4.676739 5.873087 6.280573 5.507603 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721584 3.025697 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210209 4.268737 2.793873 29 C 6.485280 5.516002 4.953156 3.763722 2.421258 30 C 5.124018 4.129922 3.771596 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232346 32 H 6.324203 7.341396 9.051952 9.477343 10.910687 33 H 4.998294 6.448934 8.781627 8.594250 9.768840 34 H 2.970097 3.079340 4.282568 4.706833 6.058640 35 H 4.837274 5.239366 6.648678 6.261076 6.979129 36 H 1.085567 2.128807 4.482899 3.905457 4.935767 37 H 4.930874 3.482096 1.079996 2.211059 2.944126 38 H 6.291633 4.839808 2.726313 2.734086 2.161074 39 H 8.226948 6.869239 5.072843 4.655652 3.406704 40 H 6.948308 6.154772 5.896348 4.634406 3.406192 41 H 4.465005 3.728539 4.034515 2.672443 2.145048 42 H 2.753040 4.145751 6.481582 6.199498 7.340953 43 H 3.075690 4.099449 6.078722 6.108580 7.375736 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927226 13.250782 13.642155 12.773121 11.395616 33 H 11.046007 12.168957 12.156567 11.015744 9.766495 34 H 6.992531 8.273417 8.721542 8.003318 6.670833 35 H 8.112515 8.971585 8.841779 7.823175 6.825676 36 H 6.254501 7.317537 7.301007 6.214589 4.925018 37 H 2.915606 4.249231 5.284293 5.308997 4.310466 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599233 9.712147 9.736594 8.651642 7.385972 43 H 8.464779 9.675972 9.927478 9.023874 7.714117 31 32 33 34 35 31 C 0.000000 32 H 15.057683 0.000000 33 H 13.447755 4.164686 0.000000 34 H 10.120209 5.568079 6.084499 0.000000 35 H 9.972264 8.027450 6.989964 4.185318 0.000000 36 H 8.620004 6.894579 4.867186 3.980559 5.076003 37 H 6.627178 9.741466 9.759458 4.971495 7.439472 38 H 4.588163 11.771715 11.254490 6.884059 8.488849 39 H 2.671707 14.061524 13.147399 9.059945 9.897047 40 H 2.672988 13.255528 11.202647 8.618590 7.984027 41 H 4.603759 10.770560 8.884721 6.262361 6.127510 42 H 11.043863 5.193270 2.569258 4.791074 6.209950 43 H 11.286523 4.795492 3.539414 4.764883 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604193 2.256725 0.000000 39 H 8.317342 4.704449 2.463047 0.000000 40 H 6.537929 6.330777 4.956913 4.297225 0.000000 41 H 4.120635 4.780243 4.292873 4.957262 2.486895 42 H 2.494096 7.490629 8.827310 10.679410 8.919873 43 H 3.224982 6.962237 8.494021 10.543576 9.465116 41 42 43 41 H 0.000000 42 H 6.569524 0.000000 43 H 7.090021 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253071 0.0636597 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4352558297 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000050 -0.000032 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1757 1252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2544 1765. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001862 -0.000000453 0.000000064 2 9 -0.000000758 -0.000002784 0.000000338 3 9 -0.000002061 0.000001247 -0.000000290 4 8 0.000001313 0.000000681 -0.000000038 5 1 0.000001444 0.000000747 -0.000000020 6 7 -0.000000589 0.000002248 -0.000000412 7 7 0.000000730 0.000001532 -0.000000263 8 7 -0.000000061 0.000002076 -0.000000197 9 7 0.000000200 -0.000000055 0.000000078 10 7 -0.000000370 -0.000001645 0.000000303 11 6 0.000000428 0.000001803 -0.000000150 12 6 -0.000000809 0.000002502 -0.000000538 13 6 -0.000000037 0.000002153 -0.000000290 14 6 0.000000244 0.000001104 -0.000000137 15 6 -0.000000619 0.000000079 -0.000000209 16 6 -0.000000243 -0.000000995 0.000000196 17 6 -0.000000891 -0.000001960 0.000000349 18 6 -0.000002189 -0.000001562 0.000000042 19 6 -0.000002261 -0.000000436 -0.000000044 20 6 -0.000001744 0.000000180 -0.000000064 21 6 -0.000000077 0.000000643 -0.000000062 22 6 0.000000586 0.000000055 -0.000000009 23 6 0.000001877 -0.000000841 0.000000211 24 6 0.000000991 -0.000000538 0.000000208 25 6 0.000000660 -0.000000819 0.000000163 26 6 0.000001497 -0.000001243 0.000000184 27 6 0.000001177 -0.000001499 0.000000300 28 6 0.000000148 -0.000001240 0.000000206 29 6 -0.000000642 -0.000000773 0.000000040 30 6 -0.000000423 -0.000000630 0.000000061 31 6 -0.000000199 -0.000001449 0.000000153 32 1 0.000000875 0.000001480 -0.000000142 33 1 -0.000001542 0.000002881 -0.000000508 34 1 0.000000639 -0.000001077 0.000000189 35 1 -0.000002648 -0.000002195 0.000000202 36 1 -0.000000687 0.000001183 -0.000000216 37 1 0.000002564 -0.000001336 0.000000343 38 1 0.000002293 -0.000001442 0.000000355 39 1 0.000001779 -0.000001836 0.000000401 40 1 -0.000001475 -0.000000617 0.000000018 41 1 -0.000000975 -0.000000232 -0.000000014 42 1 -0.000000729 0.000002419 -0.000000405 43 1 0.000000719 0.000002647 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002881 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 0.000000185 RMS 0.000000047 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 78 127 DE= 2.46D-11 DEPred=-9.83D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00124 0.00276 0.00414 0.00850 0.01051 Eigenvalues --- 0.01339 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02004 0.02080 0.02098 Eigenvalues --- 0.02127 0.02147 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03671 0.04560 0.05168 0.05781 Eigenvalues --- 0.05803 0.06126 0.06353 0.07144 0.07471 Eigenvalues --- 0.08305 0.08912 0.09229 0.10395 0.12298 Eigenvalues --- 0.13353 0.14385 0.15307 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16208 0.17256 0.18313 0.20428 0.21604 Eigenvalues --- 0.22002 0.22315 0.22635 0.22964 0.23750 Eigenvalues --- 0.23828 0.24270 0.24524 0.24680 0.25024 Eigenvalues --- 0.25155 0.25708 0.25960 0.27356 0.28761 Eigenvalues --- 0.29197 0.29869 0.30645 0.31477 0.32636 Eigenvalues --- 0.33284 0.33494 0.34275 0.34649 0.34906 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35915 0.35923 Eigenvalues --- 0.36093 0.36819 0.37798 0.40043 0.42339 Eigenvalues --- 0.42493 0.42670 0.45754 0.46099 0.46131 Eigenvalues --- 0.46714 0.47920 0.48569 0.48981 0.49597 Eigenvalues --- 0.51028 0.51628 0.52107 0.52414 0.53860 Eigenvalues --- 0.55105 0.55938 0.57047 0.59535 0.61160 Eigenvalues --- 0.64384 0.67378 1.29751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.53815618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26533 0.73467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 -0.00000 3.29610 R2 3.24061 0.00000 -0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 -0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 0.00000 -0.00000 2.04125 R17 2.04140 0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 0.00000 -0.00000 2.05502 R20 2.06702 0.00000 -0.00000 0.00000 0.00000 2.06702 R21 2.93485 -0.00000 -0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 0.00000 2.97408 R26 2.54350 -0.00000 -0.00000 0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.08565 D55 -2.44255 -0.00000 0.00000 0.00000 0.00000 -2.44255 D56 0.53889 -0.00000 -0.00000 0.00000 0.00000 0.53889 D57 1.27786 -0.00000 0.00000 0.00000 0.00000 1.27786 D58 -2.02388 -0.00000 -0.00000 0.00000 0.00000 -2.02388 D59 -0.19088 0.00000 0.00000 -0.00000 0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 0.00000 0.00000 -0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 -0.00000 -0.00000 0.00000 -0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 -0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 -0.00000 0.00000 2.92234 D67 -2.82167 0.00000 -0.00000 0.00000 0.00000 -2.82167 D68 0.53948 0.00000 -0.00000 0.00000 0.00000 0.53948 D69 0.51687 -0.00000 -0.00000 0.00000 -0.00000 0.51687 D70 -2.40517 -0.00000 -0.00000 0.00000 -0.00000 -2.40517 D71 -0.28359 0.00000 0.00000 -0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 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0.01860 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13487 0.00000 0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 -0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 -0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.547313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578337 5.333667 7.261304 2 9 0 -1.127516 7.968455 3.817429 3 9 0 3.875578 9.622280 3.827618 4 8 0 3.099155 5.642117 4.899177 5 1 0 3.278952 5.389134 3.971792 6 7 0 5.299207 7.394292 0.961997 7 7 0 4.424359 5.993437 2.492933 8 7 0 4.969127 7.070866 3.098476 9 7 0 2.035442 7.549762 8.474668 10 7 0 -0.329130 9.373871 15.482030 11 6 0 4.644332 6.235776 1.212870 12 6 0 5.481512 7.894429 2.169875 13 6 0 4.924535 7.192397 4.546622 14 6 0 3.516946 6.947933 5.055010 15 6 0 2.405370 8.022701 4.909240 16 6 0 1.045696 7.535070 4.562287 17 6 0 0.101547 8.395022 4.137228 18 6 0 0.338433 9.827052 4.264455 19 6 0 1.627524 10.192309 4.201398 20 6 0 2.655289 9.363439 4.345402 21 6 0 3.040049 7.600895 6.286248 22 6 0 2.257444 6.937827 7.349622 23 6 0 0.953190 5.546235 8.843940 24 6 0 1.296784 6.773810 9.340236 25 6 0 0.946972 7.315622 10.666762 26 6 0 0.339291 6.516338 11.643382 27 6 0 0.007409 7.041418 12.882010 28 6 0 0.286475 8.384024 13.162356 29 6 0 0.898657 9.190808 12.197721 30 6 0 1.225244 8.656068 10.960505 31 6 0 -0.054530 8.932884 14.447530 32 1 0 4.320319 5.552499 0.441546 33 1 0 5.958833 8.830791 2.419597 34 1 0 0.815539 6.482153 4.667157 35 1 0 -0.478140 10.461986 4.602289 36 1 0 3.661872 8.394628 6.688465 37 1 0 0.371232 4.765994 9.311850 38 1 0 0.130317 5.471093 11.442021 39 1 0 -0.461905 6.420092 13.636395 40 1 0 1.113094 10.229607 12.422677 41 1 0 1.699534 9.270392 10.204425 42 1 0 5.293351 8.179786 4.814261 43 1 0 5.569276 6.427042 4.988195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111167 0.000000 3 F 5.954806 5.269363 0.000000 4 O 2.826247 4.944368 4.194373 0.000000 5 H 3.703519 5.108198 4.277414 0.977941 0.000000 6 N 7.600810 7.055914 3.899030 4.838567 4.142578 7 N 5.592182 6.039727 3.905259 2.769404 1.965748 8 N 5.643088 6.204161 2.870053 2.963214 2.539211 9 N 2.567542 5.645307 5.410777 4.189837 5.146894 10 N 9.356389 11.776058 12.392199 11.733538 12.703620 11 C 6.840882 6.565069 4.346987 4.040898 3.192603 12 C 6.907599 6.811693 2.883159 4.265867 3.791395 13 C 4.692698 6.145024 2.742555 2.420677 2.508013 14 C 3.351386 4.913665 2.964328 1.379851 1.913075 15 C 3.667027 3.698146 2.426947 2.479641 2.928758 16 C 3.523432 2.337839 3.592271 2.813087 3.152960 17 C 4.616563 1.339712 3.980619 4.140617 4.377058 18 C 5.541568 2.408988 3.569895 5.053528 5.331737 19 C 5.742112 3.561350 2.349125 4.832892 5.084331 20 C 5.089339 4.066246 1.350631 3.788393 4.040252 21 C 2.868389 4.857857 3.290740 2.400890 3.210244 22 C 1.744223 4.999654 4.714781 2.896899 3.853785 23 C 1.714856 5.955024 7.093517 4.491717 5.401081 24 C 2.544650 6.148643 6.719592 4.924660 5.887827 25 C 3.990478 7.186311 7.789178 6.379464 7.346571 26 C 4.704950 8.093560 9.123506 7.339306 8.292496 27 C 6.080836 9.182270 10.178684 8.674248 9.634574 28 C 6.767275 9.460430 10.077315 9.149282 10.118831 29 C 6.301406 8.707975 8.894203 8.408576 9.369335 30 C 4.984688 7.551943 7.670458 7.023899 7.983275 31 C 8.201370 10.727557 11.344759 10.580450 11.550383 32 H 7.353600 6.849258 5.312852 4.622741 3.684260 33 H 7.406804 7.274195 2.636082 4.949112 4.629910 34 H 2.937767 2.589710 4.464198 2.444257 2.783276 35 H 6.131812 2.693584 4.501120 6.009686 6.344060 36 H 3.746832 5.600242 3.120456 3.330844 4.069390 37 H 2.446241 6.533809 8.120391 5.261259 6.112230 38 H 4.426517 8.121168 9.446612 7.186937 8.107092 39 H 6.781202 9.962558 11.192850 9.467069 10.414482 40 H 7.129267 9.175153 9.048492 9.032860 9.976902 41 H 4.916752 7.104996 6.747048 6.577916 7.510288 42 H 5.281073 6.501221 2.250408 3.355811 3.543344 43 H 4.721237 6.970916 3.798039 2.593362 2.712178 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626479 6.143231 0.000000 10 N 15.698034 14.238667 13.664836 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433466 12 C 1.319978 2.199025 1.342794 7.193373 14.600198 13 C 3.609803 2.430087 1.453920 4.889184 12.326515 14 C 4.486474 2.880747 2.439665 3.775064 11.375422 15 C 4.934564 3.746034 3.279893 3.615632 11.003956 16 C 5.574429 4.251378 4.213257 4.035658 11.158500 17 C 6.172457 5.211336 5.150313 4.823670 11.395094 18 C 6.436911 5.876197 5.513564 5.078562 11.246556 19 C 5.639492 5.326506 4.703844 5.040862 11.478284 20 C 4.723904 4.232985 3.487772 4.552414 11.529587 21 C 5.787412 4.346203 3.763530 2.408533 9.952749 22 C 7.089601 5.401372 5.044121 1.299799 8.874725 23 C 9.188482 7.251503 7.173744 2.306892 7.769130 24 C 9.305873 7.568109 7.248028 1.377289 6.864805 25 C 10.636287 8.980639 8.574181 2.458631 5.389956 26 C 11.809469 10.034537 9.734387 3.739738 4.831925 27 C 13.046623 11.337577 10.969824 4.878114 3.509088 28 C 13.227087 11.690748 11.177356 5.072406 2.596084 29 C 12.199746 10.809101 10.191130 4.224504 3.511077 30 C 10.870116 9.435239 8.851046 2.838965 4.834822 31 C 14.590729 13.100122 12.550110 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587244 16.199889 33 H 2.150171 3.226541 2.130195 7.327886 14.507259 34 H 5.887570 4.241423 4.478798 4.138247 11.253168 35 H 7.486001 6.960733 6.590437 5.458431 10.935035 36 H 6.039369 4.893832 4.043424 2.559218 9.706380 37 H 10.045543 8.026960 8.065921 3.349602 7.732669 38 H 11.842594 9.939710 9.776917 4.093354 5.635995 39 H 13.956355 12.175154 11.872967 5.844341 3.485514 40 H 12.526362 11.292007 10.572953 4.859946 3.488831 41 H 10.094547 8.810801 8.125432 2.462816 5.655025 42 H 3.931536 3.305122 2.068511 4.940595 12.117732 43 H 4.149552 2.779421 2.084640 5.089595 12.393368 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479589 2.540078 0.000000 14 C 4.066965 3.616542 1.516420 0.000000 15 C 4.676452 4.121071 2.677142 1.553053 0.000000 16 C 5.084971 5.052646 3.893977 2.587388 1.485555 17 C 5.818171 5.750226 4.987497 3.821170 2.458094 18 C 6.383588 5.879928 5.296542 4.360877 2.818451 19 C 5.804014 4.925501 4.470898 3.850265 2.411076 20 C 4.852970 3.857258 3.146965 2.660952 1.475788 21 C 5.493309 4.794939 2.597010 1.473003 1.573813 22 C 6.621920 6.175717 3.877498 2.617573 2.674752 23 C 8.504894 8.400170 6.078518 4.784725 4.870685 24 C 8.806227 8.377459 6.026154 4.829348 4.735231 25 C 10.208458 9.648532 7.300158 6.183181 5.981300 26 C 11.287500 10.866872 8.476174 7.327374 7.203227 27 C 12.582485 12.059987 9.678824 8.578317 8.383209 28 C 12.899461 12.168104 9.857102 8.844623 8.528434 29 C 11.976195 11.101390 8.873593 7.931219 7.533698 30 C 10.609635 9.796484 7.547516 6.560831 6.197714 31 C 14.300696 13.508033 11.218216 10.242797 9.892346 32 H 1.080182 3.133708 4.461613 4.886378 5.452450 33 H 3.149318 1.080264 2.877210 4.056275 4.413437 34 H 5.162601 5.477430 4.171669 2.768570 2.226983 35 H 7.455785 6.930111 6.315236 5.339872 3.789322 36 H 5.967244 4.896830 2.761733 2.186802 2.209698 37 H 9.274325 9.322547 7.023347 5.725125 5.841818 38 H 11.206989 10.976363 8.572862 7.378633 7.373181 39 H 13.433228 12.999191 10.594063 9.473650 9.324852 40 H 12.412900 11.386662 9.261964 8.416080 7.936759 41 H 9.936236 8.986135 6.835893 5.934077 5.485792 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891681 3.178656 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364173 1.328180 0.000000 21 C 2.637009 3.726086 4.042543 3.613482 2.649809 22 C 3.097462 4.134100 4.642035 4.571627 3.881651 23 C 4.721925 5.567227 6.298811 6.602570 6.140443 24 C 4.844725 5.579266 6.000357 6.180872 5.787926 25 C 6.109216 6.671931 6.904139 7.109108 6.860867 26 C 7.188792 7.741338 8.087608 8.399728 8.168864 27 C 8.398781 8.849424 9.062649 9.375816 9.234541 28 C 8.675156 9.027029 9.014304 9.239431 9.182005 29 C 7.814278 8.138808 7.978431 8.091689 8.048259 30 C 6.498159 6.920112 6.855270 6.943155 6.804778 31 C 10.044024 10.325501 10.229808 10.459382 10.468118 32 H 5.624433 6.287769 6.981537 6.550990 5.704005 33 H 5.514429 6.119474 5.998745 4.877375 3.860808 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300078 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380037 4.355791 3.681810 2.727957 37 H 5.539046 6.326079 7.147838 7.559093 7.142760 38 H 7.240764 7.868303 8.398521 8.772579 8.478671 39 H 9.265823 9.718642 10.004059 10.373741 10.232436 40 H 8.309681 8.546203 8.204799 8.237442 8.268675 41 H 5.939071 6.334880 6.119290 6.073833 5.937194 42 H 4.303686 5.240184 5.250427 4.226598 2.929203 43 H 4.676740 5.873087 6.280573 5.507603 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096658 4.721582 3.025698 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210208 4.268737 2.793873 29 C 6.485283 5.516003 4.953154 3.763722 2.421258 30 C 5.124020 4.129924 3.771595 2.484610 1.400184 31 C 8.829333 7.726951 6.624584 5.707197 4.232345 32 H 6.324204 7.341396 9.051951 9.477344 10.910688 33 H 4.998293 6.448933 8.781626 8.594249 9.768839 34 H 2.970098 3.079342 4.282570 4.706838 6.058647 35 H 4.837274 5.239367 6.648679 6.261082 6.979140 36 H 1.085567 2.128807 4.482899 3.905456 4.935766 37 H 4.930874 3.482096 1.079996 2.211059 2.944125 38 H 6.291629 4.839805 2.726315 2.734085 2.161074 39 H 8.226946 6.869238 5.072844 4.655651 3.406704 40 H 6.948312 6.154774 5.896346 4.634406 3.406192 41 H 4.465009 3.728542 4.034513 2.672443 2.145048 42 H 2.753040 4.145750 6.481582 6.199497 7.340951 43 H 3.075689 4.099447 6.078720 6.108576 7.375730 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250782 13.642156 12.773124 11.395619 33 H 11.046001 12.168952 12.156567 11.015748 9.766499 34 H 6.992546 8.273431 8.721550 8.003319 6.670832 35 H 8.112541 8.971613 8.841794 7.823174 6.825670 36 H 6.254496 7.317533 7.301006 6.214593 4.925022 37 H 2.915608 4.249231 5.284290 5.308994 4.310462 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599224 9.712139 9.736591 8.651646 7.385977 43 H 8.464764 9.675957 9.927471 9.023877 7.714121 31 32 33 34 35 31 C 0.000000 32 H 15.057685 0.000000 33 H 13.447755 4.164686 0.000000 34 H 10.120217 5.568081 6.084497 0.000000 35 H 9.972280 8.027456 6.989962 4.185319 0.000000 36 H 8.620003 6.894581 4.867186 3.980560 5.076002 37 H 6.627176 9.741466 9.759457 4.971497 7.439471 38 H 4.588164 11.771712 11.254480 6.884080 8.488886 39 H 2.671707 14.061523 13.147392 9.059964 9.897083 40 H 2.672988 13.255532 11.202655 8.618587 7.984015 41 H 4.603759 10.770563 8.884730 6.262352 6.127486 42 H 11.043860 5.193271 2.569258 4.791074 6.209950 43 H 11.286517 4.795491 3.539415 4.764883 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604184 2.256732 0.000000 39 H 8.317336 4.704451 2.463047 0.000000 40 H 6.537936 6.330772 4.956913 4.297225 0.000000 41 H 4.120644 4.780239 4.292873 4.957262 2.486895 42 H 2.494097 7.490630 8.827295 10.679398 8.919883 43 H 3.224981 6.962236 8.493997 10.543556 9.465125 41 42 43 41 H 0.000000 42 H 6.569536 0.000000 43 H 7.090035 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253068 0.0636597 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4350521909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000027 0.000019 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2841 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2376 1524. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001896 -0.000000395 0.000000163 2 9 -0.000000712 -0.000002777 0.000000369 3 9 -0.000002086 0.000001247 -0.000000270 4 8 0.000001338 0.000000679 -0.000000085 5 1 0.000001420 0.000000770 0.000000037 6 7 -0.000000525 0.000002307 -0.000000417 7 7 0.000000768 0.000001623 -0.000000165 8 7 -0.000000001 0.000002095 -0.000000350 9 7 0.000000256 0.000000033 -0.000000149 10 7 -0.000000385 -0.000001649 0.000000230 11 6 0.000000369 0.000001778 -0.000000199 12 6 -0.000000880 0.000002455 -0.000000408 13 6 0.000000024 0.000002136 -0.000000323 14 6 0.000000223 0.000000998 -0.000000086 15 6 -0.000000602 0.000000198 -0.000000155 16 6 -0.000000207 -0.000001004 0.000000175 17 6 -0.000000965 -0.000001879 0.000000270 18 6 -0.000002262 -0.000001609 0.000000089 19 6 -0.000002283 -0.000000404 -0.000000056 20 6 -0.000001685 0.000000110 -0.000000091 21 6 -0.000000077 0.000000649 -0.000000042 22 6 0.000000595 0.000000072 0.000000012 23 6 0.000001871 -0.000001004 0.000000161 24 6 0.000000962 -0.000000599 0.000000182 25 6 0.000000677 -0.000000805 0.000000160 26 6 0.000001349 -0.000001310 0.000000381 27 6 0.000001160 -0.000001312 0.000000329 28 6 0.000000114 -0.000001232 0.000000270 29 6 -0.000000691 -0.000000877 0.000000234 30 6 -0.000000327 -0.000000462 0.000000134 31 6 -0.000000119 -0.000001543 -0.000000021 32 1 0.000000851 0.000001464 -0.000000168 33 1 -0.000001547 0.000002841 -0.000000526 34 1 0.000000630 -0.000001100 0.000000200 35 1 -0.000002615 -0.000002216 0.000000194 36 1 -0.000000707 0.000001149 -0.000000237 37 1 0.000002565 -0.000001345 0.000000358 38 1 0.000002237 -0.000001445 0.000000309 39 1 0.000001751 -0.000001807 0.000000312 40 1 -0.000001424 -0.000000659 -0.000000003 41 1 -0.000000911 -0.000000247 -0.000000027 42 1 -0.000000738 0.000002399 -0.000000411 43 1 0.000000692 0.000002677 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002841 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 0.000000252 RMS 0.000000051 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 78 128 DE= -1.64D-11 DEPred=-1.55D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00128 0.00276 0.00412 0.00850 0.01051 Eigenvalues --- 0.01338 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02005 0.02080 0.02098 Eigenvalues --- 0.02127 0.02148 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03668 0.04552 0.05171 0.05780 Eigenvalues --- 0.05802 0.06118 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08910 0.09229 0.10384 0.12297 Eigenvalues --- 0.13353 0.14373 0.15307 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16207 0.17254 0.18308 0.20430 0.21602 Eigenvalues --- 0.22002 0.22314 0.22632 0.22964 0.23750 Eigenvalues --- 0.23828 0.24270 0.24525 0.24680 0.25023 Eigenvalues --- 0.25155 0.25702 0.25959 0.27346 0.28755 Eigenvalues --- 0.29193 0.29868 0.30645 0.31468 0.32625 Eigenvalues --- 0.33284 0.33493 0.34275 0.34650 0.34906 Eigenvalues --- 0.35129 0.35228 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35914 0.35923 Eigenvalues --- 0.36093 0.36818 0.37792 0.40024 0.42336 Eigenvalues --- 0.42493 0.42665 0.45753 0.46096 0.46130 Eigenvalues --- 0.46711 0.47918 0.48569 0.48973 0.49597 Eigenvalues --- 0.51028 0.51622 0.52104 0.52411 0.53859 Eigenvalues --- 0.55105 0.55937 0.57039 0.59535 0.61149 Eigenvalues --- 0.64385 0.67358 1.29749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.15584391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43730 0.56270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 -0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 -0.00000 0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 -0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 -0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 -0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 -0.00000 0.00000 0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 -0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58507 R35 2.04090 0.00000 -0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R40 2.04994 0.00000 -0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 -0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 -0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 0.00000 -0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 -0.00000 0.00000 0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 0.00000 -0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 -0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 -0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 -0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 -0.00000 0.00000 0.00000 1.88665 A17 1.90237 0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 -0.00000 0.00000 0.00000 1.95916 A19 1.87443 0.00000 -0.00000 0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 -0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 0.00000 -0.00000 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 -0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 -0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 -0.00000 0.00000 3.12748 D100 -0.00910 0.00000 0.00000 -0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D103 3.13524 0.00000 0.00000 -0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 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=-1.302326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578333 5.333671 7.261302 2 9 0 -1.127518 7.968444 3.817416 3 9 0 3.875572 9.622282 3.827615 4 8 0 3.099157 5.642120 4.899180 5 1 0 3.278960 5.389134 3.971798 6 7 0 5.299209 7.394290 0.962000 7 7 0 4.424368 5.993434 2.492940 8 7 0 4.969129 7.070869 3.098481 9 7 0 2.035437 7.549766 8.474667 10 7 0 -0.329113 9.373862 15.482040 11 6 0 4.644341 6.235770 1.212877 12 6 0 5.481509 7.894432 2.169876 13 6 0 4.924534 7.192404 4.546625 14 6 0 3.516944 6.947937 5.055011 15 6 0 2.405366 8.022702 4.909237 16 6 0 1.045694 7.535067 4.562282 17 6 0 0.101543 8.395015 4.137218 18 6 0 0.338425 9.827047 4.264439 19 6 0 1.627516 10.192307 4.201386 20 6 0 2.655282 9.363439 4.345396 21 6 0 3.040043 7.600900 6.286247 22 6 0 2.257439 6.937832 7.349621 23 6 0 0.953187 5.546238 8.843939 24 6 0 1.296781 6.773813 9.340236 25 6 0 0.946971 7.315623 10.666763 26 6 0 0.339275 6.516343 11.643377 27 6 0 0.007397 7.041420 12.882007 28 6 0 0.286482 8.384020 13.162361 29 6 0 0.898679 9.190802 12.197732 30 6 0 1.225262 8.656064 10.960515 31 6 0 -0.054518 8.932878 14.447537 32 1 0 4.320333 5.552488 0.441555 33 1 0 5.958825 8.830797 2.419596 34 1 0 0.815539 6.482150 4.667155 35 1 0 -0.478151 10.461980 4.602267 36 1 0 3.661864 8.394636 6.688463 37 1 0 0.371232 4.765995 9.311849 38 1 0 0.130285 5.471103 11.442009 39 1 0 -0.461929 6.420098 13.636387 40 1 0 1.113130 10.229596 12.422695 41 1 0 1.699563 9.270385 10.204439 42 1 0 5.293346 8.179794 4.814263 43 1 0 5.569276 6.427052 4.988202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111165 0.000000 3 F 5.954804 5.269363 0.000000 4 O 2.826246 4.944368 4.194373 0.000000 5 H 3.703518 5.108201 4.277415 0.977941 0.000000 6 N 7.600807 7.055910 3.899031 4.838565 4.142576 7 N 5.592180 6.039730 3.905262 2.769404 1.965747 8 N 5.643087 6.204161 2.870055 2.963214 2.539210 9 N 2.567542 5.645314 5.410777 4.189835 5.146893 10 N 9.356390 11.776082 12.392204 11.733536 12.703619 11 C 6.840879 6.565069 4.346990 4.040896 3.192601 12 C 6.907596 6.811689 2.883158 4.265865 3.791393 13 C 4.692698 6.145023 2.742554 2.420677 2.508012 14 C 3.351385 4.913664 2.964327 1.379851 1.913075 15 C 3.667026 3.698146 2.426946 2.479641 2.928761 16 C 3.523429 2.337839 3.592271 2.813087 3.152963 17 C 4.616561 1.339712 3.980619 4.140617 4.377061 18 C 5.541569 2.408988 3.569895 5.053528 5.331740 19 C 5.742112 3.561350 2.349125 4.832892 5.084334 20 C 5.089338 4.066245 1.350631 3.788393 4.040254 21 C 2.868389 4.857857 3.290739 2.400890 3.210244 22 C 1.744223 4.999657 4.714780 2.896898 3.853785 23 C 1.714856 5.955027 7.093516 4.491715 5.401080 24 C 2.544650 6.148651 6.719593 4.924659 5.887826 25 C 3.990478 7.186323 7.789180 6.379462 7.346570 26 C 4.704950 8.093562 9.123507 7.339305 8.292495 27 C 6.080836 9.182277 10.178685 8.674246 9.634573 28 C 6.767275 9.460449 10.077318 9.149280 10.118830 29 C 6.301407 8.708004 8.894208 8.408574 9.369334 30 C 4.984689 7.551970 7.670462 7.023897 7.983275 31 C 8.201370 10.727579 11.344762 10.580448 11.550382 32 H 7.353597 6.849259 5.312856 4.622740 3.684258 33 H 7.406801 7.274188 2.636078 4.949111 4.629908 34 H 2.937763 2.589710 4.464198 2.444258 2.783280 35 H 6.131814 2.693583 4.501120 6.009687 6.344063 36 H 3.746832 5.600243 3.120455 3.330844 4.069389 37 H 2.446241 6.533814 8.120391 5.261257 6.112228 38 H 4.426516 8.121158 9.446611 7.186937 8.107092 39 H 6.781202 9.962558 11.192850 9.467068 10.414481 40 H 7.129268 9.175191 9.048497 9.032857 9.976901 41 H 4.916754 7.105033 6.747053 6.577914 7.510288 42 H 5.281073 6.501220 2.250406 3.355811 3.543343 43 H 4.721237 6.970916 3.798038 2.593362 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626479 6.143230 0.000000 10 N 15.698034 14.238666 13.664834 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433466 12 C 1.319978 2.199025 1.342794 7.193371 14.600197 13 C 3.609803 2.430086 1.453920 4.889182 12.326510 14 C 4.486473 2.880747 2.439665 3.775064 11.375421 15 C 4.934563 3.746037 3.279894 3.615634 11.003962 16 C 5.574427 4.251382 4.213257 4.035661 11.158511 17 C 6.172454 5.211339 5.150313 4.823677 11.395113 18 C 6.436908 5.876200 5.513564 5.078571 11.246580 19 C 5.639490 5.326510 4.703844 5.040869 11.478302 20 C 4.723903 4.232989 3.487773 4.552417 11.529596 21 C 5.787411 4.346204 3.763530 2.408533 9.952749 22 C 7.089599 5.401372 5.044121 1.299799 8.874725 23 C 9.188480 7.251501 7.173742 2.306892 7.769131 24 C 9.305872 7.568108 7.248026 1.377289 6.864805 25 C 10.636286 8.980638 8.574180 2.458631 5.389956 26 C 11.809468 10.034536 9.734387 3.739739 4.831924 27 C 13.046622 11.337576 10.969824 4.878115 3.509088 28 C 13.227086 11.690747 11.177354 5.072406 2.596084 29 C 12.199746 10.809100 10.191127 4.224504 3.511077 30 C 10.870116 9.435237 8.851043 2.838964 4.834822 31 C 14.590728 13.100120 12.550107 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587243 16.199890 33 H 2.150171 3.226541 2.130195 7.327885 14.507258 34 H 5.887569 4.241427 4.478799 4.138249 11.253176 35 H 7.485997 6.960737 6.590437 5.458443 10.935067 36 H 6.039368 4.893833 4.043424 2.559217 9.706378 37 H 10.045540 8.026957 8.065919 3.349602 7.732670 38 H 11.842593 9.939710 9.776919 4.093356 5.635994 39 H 13.956355 12.175153 11.872968 5.844342 3.485513 40 H 12.526362 11.292006 10.572949 4.859945 3.488831 41 H 10.094546 8.810800 8.125428 2.462814 5.655025 42 H 3.931537 3.305122 2.068512 4.940593 12.117727 43 H 4.149553 2.779419 2.084640 5.089591 12.393358 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066964 3.616541 1.516420 0.000000 15 C 4.676453 4.121069 2.677142 1.553053 0.000000 16 C 5.084973 5.052643 3.893977 2.587388 1.485555 17 C 5.818171 5.750222 4.987497 3.821170 2.458094 18 C 6.383589 5.879924 5.296542 4.360878 2.818451 19 C 5.804016 4.925497 4.470898 3.850266 2.411076 20 C 4.852972 3.857256 3.146965 2.660952 1.475788 21 C 5.493308 4.794938 2.597009 1.473003 1.573814 22 C 6.621919 6.175716 3.877497 2.617573 2.674752 23 C 8.504891 8.400168 6.078516 4.784724 4.870686 24 C 8.806225 8.377457 6.026152 4.829347 4.735233 25 C 10.208457 9.648530 7.300156 6.183180 5.981303 26 C 11.287499 10.866872 8.476174 7.327374 7.203227 27 C 12.582484 12.059986 9.678823 8.578317 8.383211 28 C 12.899461 12.168103 9.857098 8.844622 8.528440 29 C 11.976195 11.101387 8.873586 7.931218 7.533706 30 C 10.609635 9.796482 7.547509 6.560829 6.197722 31 C 14.300696 13.508032 11.218211 10.242796 9.892352 32 H 1.080182 3.133707 4.461612 4.886378 5.452452 33 H 3.149318 1.080264 2.877211 4.056274 4.413434 34 H 5.162602 5.477428 4.171669 2.768569 2.226983 35 H 7.455785 6.930106 6.315237 5.339874 3.789324 36 H 5.967244 4.896830 2.761732 2.186802 2.209699 37 H 9.274322 9.322544 7.023345 5.725124 5.841818 38 H 11.206987 10.976364 8.572866 7.378634 7.373179 39 H 13.433226 12.999191 10.594064 9.473650 9.324852 40 H 12.412901 11.386659 9.261954 8.416078 7.936769 41 H 9.936236 8.986132 6.835883 5.934075 5.485803 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891680 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042545 3.613484 2.649809 22 C 3.097462 4.134103 4.642039 4.571630 3.881652 23 C 4.721926 5.567231 6.298816 6.602574 6.140444 24 C 4.844728 5.579273 6.000366 6.180879 5.787928 25 C 6.109221 6.671941 6.904153 7.109118 6.860872 26 C 7.188791 7.741340 8.087613 8.399732 8.168866 27 C 8.398783 8.849430 9.062658 9.375823 9.234544 28 C 8.675165 9.027045 9.014324 9.239445 9.182013 29 C 7.814292 8.138832 7.978461 8.091710 8.048270 30 C 6.498173 6.920135 6.855298 6.943175 6.804788 31 C 10.044033 10.325519 10.229831 10.459399 10.468126 32 H 5.624435 6.287771 6.981538 6.550993 5.704008 33 H 5.514424 6.119467 5.998737 4.877368 3.860804 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380038 4.355793 3.681812 2.727957 37 H 5.539047 6.326083 7.147844 7.559097 7.142761 38 H 7.240757 7.868295 8.398517 8.772577 8.478669 39 H 9.265822 9.718642 10.004063 10.373745 10.232438 40 H 8.309700 8.546234 8.204837 8.237469 8.268689 41 H 5.939091 6.334912 6.119327 6.073860 5.937209 42 H 4.303686 5.240183 5.250427 4.226598 2.929203 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096659 4.721583 3.025697 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778660 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485282 5.516003 4.953155 3.763723 2.421258 30 C 5.124020 4.129923 3.771596 2.484610 1.400184 31 C 8.829333 7.726951 6.624584 5.707198 4.232345 32 H 6.324204 7.341395 9.051948 9.477342 10.910687 33 H 4.998292 6.448931 8.781624 8.594247 9.768838 34 H 2.970097 3.079341 4.282569 4.706840 6.058650 35 H 4.837278 5.239373 6.648687 6.261095 6.979158 36 H 1.085567 2.128807 4.482898 3.905455 4.935766 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291631 4.839806 2.726313 2.734085 2.161074 39 H 8.226947 6.869238 5.072843 4.655651 3.406704 40 H 6.948311 6.154773 5.896348 4.634406 3.406192 41 H 4.465008 3.728541 4.034515 2.672443 2.145048 42 H 2.753040 4.145750 6.481580 6.199495 7.340948 43 H 3.075688 4.099446 6.078718 6.108572 7.375725 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927223 13.250780 13.642156 12.773126 11.395620 33 H 11.046002 12.168952 12.156565 11.015744 9.766496 34 H 6.992543 8.273431 8.721556 8.003330 6.670843 35 H 8.112550 8.971626 8.841821 7.823212 6.825706 36 H 6.254498 7.317534 7.301005 6.214589 4.925018 37 H 2.915607 4.249231 5.284291 5.308996 4.310464 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599226 9.712139 9.736588 8.651639 7.385970 43 H 8.464764 9.675955 9.927463 9.023864 7.714109 31 32 33 34 35 31 C 0.000000 32 H 15.057685 0.000000 33 H 13.447754 4.164686 0.000000 34 H 10.120224 5.568083 6.084493 0.000000 35 H 9.972310 8.027458 6.989955 4.185319 0.000000 36 H 8.620002 6.894581 4.867185 3.980559 5.076007 37 H 6.627177 9.741462 9.759455 4.971496 7.439480 38 H 4.588163 11.771708 11.254482 6.884071 8.488883 39 H 2.671707 14.061520 13.147393 9.059961 9.897090 40 H 2.672988 13.255534 11.202650 8.618602 7.984064 41 H 4.603759 10.770566 8.884724 6.262369 6.127534 42 H 11.043856 5.193271 2.569259 4.791074 6.209951 43 H 11.286507 4.795489 3.539417 4.764884 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604188 2.256727 0.000000 39 H 8.317338 4.704449 2.463047 0.000000 40 H 6.537930 6.330775 4.956913 4.297224 0.000000 41 H 4.120637 4.780242 4.292873 4.957262 2.486895 42 H 2.494097 7.490628 8.827301 10.679400 8.919872 43 H 3.224980 6.962233 8.494003 10.543556 9.465107 41 42 43 41 H 0.000000 42 H 6.569525 0.000000 43 H 7.090018 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253064 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4348324291 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000004 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2123 408. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2457 1706. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001846 -0.000000459 0.000000191 2 9 -0.000000743 -0.000002811 0.000000377 3 9 -0.000002026 0.000001250 -0.000000276 4 8 0.000001326 0.000000675 -0.000000000 5 1 0.000001410 0.000000772 -0.000000093 6 7 -0.000000602 0.000002225 -0.000000308 7 7 0.000000738 0.000001652 -0.000000261 8 7 -0.000000054 0.000002107 -0.000000328 9 7 0.000000207 -0.000000090 0.000000105 10 7 -0.000000409 -0.000001620 0.000000244 11 6 0.000000419 0.000001720 -0.000000293 12 6 -0.000000793 0.000002503 -0.000000420 13 6 0.000000020 0.000002111 -0.000000278 14 6 0.000000311 0.000001049 -0.000000148 15 6 -0.000000647 0.000000083 -0.000000021 16 6 -0.000000205 -0.000000989 0.000000135 17 6 -0.000000903 -0.000001745 0.000000191 18 6 -0.000002073 -0.000001558 0.000000157 19 6 -0.000002469 -0.000000636 -0.000000047 20 6 -0.000001735 0.000000331 -0.000000183 21 6 -0.000000077 0.000000715 -0.000000138 22 6 0.000000590 0.000000095 -0.000000016 23 6 0.000001885 -0.000000819 0.000000298 24 6 0.000000925 -0.000000600 0.000000151 25 6 0.000000688 -0.000000819 0.000000149 26 6 0.000001493 -0.000001237 0.000000210 27 6 0.000001187 -0.000001517 0.000000282 28 6 0.000000109 -0.000001226 0.000000213 29 6 -0.000000645 -0.000000781 0.000000042 30 6 -0.000000393 -0.000000657 0.000000036 31 6 -0.000000148 -0.000001478 0.000000215 32 1 0.000000851 0.000001453 -0.000000184 33 1 -0.000001554 0.000002869 -0.000000511 34 1 0.000000605 -0.000001213 0.000000213 35 1 -0.000002592 -0.000002218 0.000000207 36 1 -0.000000675 0.000001209 -0.000000212 37 1 0.000002558 -0.000001344 0.000000334 38 1 0.000002269 -0.000001448 0.000000351 39 1 0.000001771 -0.000001838 0.000000387 40 1 -0.000001471 -0.000000587 0.000000013 41 1 -0.000000977 -0.000000223 -0.000000011 42 1 -0.000000728 0.000002440 -0.000000412 43 1 0.000000709 0.000002655 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000029 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 78 129 DE= 4.09D-12 DEPred=-1.30D-11 R=-3.14D-01 Trust test=-3.14D-01 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00124 0.00276 0.00414 0.00851 0.01051 Eigenvalues --- 0.01339 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02004 0.02080 0.02098 Eigenvalues --- 0.02127 0.02147 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03670 0.04559 0.05168 0.05781 Eigenvalues --- 0.05803 0.06124 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08912 0.09229 0.10396 0.12300 Eigenvalues --- 0.13353 0.14384 0.15307 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16208 0.17256 0.18312 0.20428 0.21604 Eigenvalues --- 0.22002 0.22315 0.22634 0.22964 0.23750 Eigenvalues --- 0.23828 0.24270 0.24524 0.24680 0.25023 Eigenvalues --- 0.25155 0.25707 0.25960 0.27351 0.28765 Eigenvalues --- 0.29198 0.29869 0.30645 0.31473 0.32637 Eigenvalues --- 0.33284 0.33494 0.34275 0.34649 0.34906 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35914 0.35923 Eigenvalues --- 0.36093 0.36819 0.37795 0.40037 0.42339 Eigenvalues --- 0.42493 0.42669 0.45754 0.46100 0.46131 Eigenvalues --- 0.46714 0.47920 0.48569 0.48980 0.49598 Eigenvalues --- 0.51028 0.51629 0.52108 0.52415 0.53861 Eigenvalues --- 0.55105 0.55937 0.57048 0.59536 0.61161 Eigenvalues --- 0.64384 0.67378 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.65114445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63820 0.36180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 -0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 -0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 0.00000 -0.00000 2.60270 R15 2.18757 0.00000 -0.00000 0.00000 0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 0.00000 2.06702 R21 2.93485 -0.00000 -0.00000 0.00000 -0.00000 2.93485 R22 2.78357 0.00000 0.00000 -0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 -0.00000 0.00000 2.78884 R25 2.97408 0.00000 -0.00000 0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 -0.00000 0.00000 2.04633 R28 2.75344 0.00000 -0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 0.00000 -0.00000 2.53473 R30 2.05630 0.00000 -0.00000 0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 -0.00000 -0.00000 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3.08565 D55 -2.44255 -0.00000 0.00000 -0.00000 0.00000 -2.44255 D56 0.53889 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 -0.00000 0.00000 -0.00000 -0.00000 1.27786 D58 -2.02389 0.00000 0.00000 -0.00000 0.00000 -2.02389 D59 -0.19088 0.00000 -0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 -0.00000 0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 -0.00000 0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 -0.00000 0.00000 0.00000 -0.01794 D66 2.92234 -0.00000 -0.00000 0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 0.00000 -0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 -0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51686 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 D73 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0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 -0.00000 0.00000 -3.12367 D93 3.13488 -0.00000 -0.00000 0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 -0.00000 0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.723395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578333 5.333670 7.261302 2 9 0 -1.127517 7.968448 3.817418 3 9 0 3.875574 9.622282 3.827617 4 8 0 3.099156 5.642119 4.899179 5 1 0 3.278957 5.389134 3.971796 6 7 0 5.299209 7.394290 0.961999 7 7 0 4.424366 5.993435 2.492938 8 7 0 4.969129 7.070868 3.098480 9 7 0 2.035438 7.549764 8.474667 10 7 0 -0.329117 9.373864 15.482038 11 6 0 4.644339 6.235772 1.212875 12 6 0 5.481510 7.894431 2.169876 13 6 0 4.924534 7.192402 4.546624 14 6 0 3.516944 6.947936 5.055011 15 6 0 2.405367 8.022702 4.909238 16 6 0 1.045695 7.535068 4.562283 17 6 0 0.101544 8.395018 4.137220 18 6 0 0.338428 9.827049 4.264443 19 6 0 1.627519 10.192308 4.201389 20 6 0 2.655284 9.363439 4.345397 21 6 0 3.040044 7.600899 6.286247 22 6 0 2.257440 6.937830 7.349621 23 6 0 0.953187 5.546237 8.843939 24 6 0 1.296782 6.773812 9.340236 25 6 0 0.946971 7.315623 10.666763 26 6 0 0.339281 6.516341 11.643379 27 6 0 0.007401 7.041419 12.882008 28 6 0 0.286480 8.384021 13.162360 29 6 0 0.898672 9.190804 12.197729 30 6 0 1.225256 8.656065 10.960512 31 6 0 -0.054520 8.932880 14.447536 32 1 0 4.320330 5.552491 0.441553 33 1 0 5.958827 8.830795 2.419597 34 1 0 0.815539 6.482151 4.667155 35 1 0 -0.478148 10.461982 4.602272 36 1 0 3.661866 8.394634 6.688464 37 1 0 0.371230 4.765995 9.311849 38 1 0 0.130296 5.471099 11.442014 39 1 0 -0.461920 6.420095 13.636390 40 1 0 1.113119 10.229599 12.422689 41 1 0 1.699553 9.270387 10.204434 42 1 0 5.293347 8.179791 4.814262 43 1 0 5.569275 6.427049 4.988200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111166 0.000000 3 F 5.954805 5.269364 0.000000 4 O 2.826247 4.944368 4.194373 0.000000 5 H 3.703519 5.108200 4.277415 0.977941 0.000000 6 N 7.600808 7.055911 3.899031 4.838565 4.142577 7 N 5.592181 6.039730 3.905262 2.769404 1.965747 8 N 5.643088 6.204161 2.870055 2.963214 2.539210 9 N 2.567542 5.645313 5.410777 4.189836 5.146894 10 N 9.356390 11.776077 12.392202 11.733537 12.703619 11 C 6.840881 6.565070 4.346990 4.040897 3.192602 12 C 6.907597 6.811690 2.883158 4.265866 3.791393 13 C 4.692698 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964327 1.379851 1.913075 15 C 3.667027 3.698146 2.426946 2.479641 2.928760 16 C 3.523430 2.337839 3.592271 2.813087 3.152962 17 C 4.616562 1.339712 3.980619 4.140616 4.377060 18 C 5.541569 2.408988 3.569895 5.053528 5.331739 19 C 5.742112 3.561350 2.349125 4.832892 5.084333 20 C 5.089338 4.066245 1.350631 3.788392 4.040253 21 C 2.868389 4.857857 3.290739 2.400890 3.210244 22 C 1.744223 4.999657 4.714780 2.896899 3.853785 23 C 1.714856 5.955027 7.093517 4.491716 5.401080 24 C 2.544650 6.148650 6.719592 4.924659 5.887826 25 C 3.990478 7.186321 7.789179 6.379463 7.346571 26 C 4.704950 8.093564 9.123506 7.339306 8.292495 27 C 6.080836 9.182277 10.178684 8.674247 9.634574 28 C 6.767275 9.460446 10.077317 9.149281 10.118831 29 C 6.301407 8.707997 8.894206 8.408575 9.369334 30 C 4.984689 7.551963 7.670460 7.023897 7.983275 31 C 8.201370 10.727574 11.344761 10.580449 11.550382 32 H 7.353599 6.849260 5.312855 4.622740 3.684258 33 H 7.406802 7.274189 2.636079 4.949111 4.629909 34 H 2.937765 2.589710 4.464198 2.444257 2.783279 35 H 6.131813 2.693583 4.501120 6.009687 6.344062 36 H 3.746832 5.600243 3.120454 3.330844 4.069389 37 H 2.446241 6.533813 8.120391 5.261258 6.112229 38 H 4.426516 8.121164 9.446611 7.186937 8.107092 39 H 6.781202 9.962561 11.192850 9.467068 10.414482 40 H 7.129268 9.175181 9.048495 9.032858 9.976901 41 H 4.916753 7.105023 6.747051 6.577914 7.510288 42 H 5.281073 6.501220 2.250406 3.355811 3.543344 43 H 4.721238 6.970916 3.798038 2.593362 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626479 6.143230 0.000000 10 N 15.698034 14.238666 13.664835 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433467 12 C 1.319978 2.199025 1.342794 7.193372 14.600197 13 C 3.609803 2.430086 1.453920 4.889182 12.326511 14 C 4.486473 2.880748 2.439665 3.775064 11.375421 15 C 4.934563 3.746036 3.279894 3.615634 11.003960 16 C 5.574428 4.251382 4.213257 4.035661 11.158509 17 C 6.172455 5.211339 5.150313 4.823676 11.395109 18 C 6.436909 5.876200 5.513565 5.078569 11.246574 19 C 5.639491 5.326509 4.703844 5.040867 11.478297 20 C 4.723904 4.232988 3.487773 4.552417 11.529593 21 C 5.787411 4.346204 3.763531 2.408533 9.952749 22 C 7.089600 5.401372 5.044121 1.299799 8.874725 23 C 9.188481 7.251503 7.173743 2.306892 7.769130 24 C 9.305872 7.568108 7.248027 1.377289 6.864805 25 C 10.636287 8.980639 8.574180 2.458631 5.389956 26 C 11.809468 10.034536 9.734387 3.739739 4.831925 27 C 13.046622 11.337576 10.969824 4.878115 3.509088 28 C 13.227086 11.690747 11.177355 5.072406 2.596084 29 C 12.199746 10.809101 10.191128 4.224504 3.511077 30 C 10.870116 9.435238 8.851044 2.838965 4.834822 31 C 14.590729 13.100121 12.550108 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587244 16.199890 33 H 2.150171 3.226541 2.130195 7.327885 14.507258 34 H 5.887569 4.241426 4.478799 4.138249 11.253174 35 H 7.485998 6.960736 6.590437 5.458440 10.935059 36 H 6.039369 4.893833 4.043424 2.559217 9.706378 37 H 10.045541 8.026959 8.065920 3.349602 7.732669 38 H 11.842594 9.939710 9.776918 4.093356 5.635994 39 H 13.956355 12.175153 11.872967 5.844342 3.485513 40 H 12.526362 11.292007 10.572950 4.859945 3.488831 41 H 10.094546 8.810801 8.125429 2.462815 5.655025 42 H 3.931536 3.305122 2.068511 4.940594 12.117728 43 H 4.149553 2.779420 2.084640 5.089592 12.393360 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616542 1.516420 0.000000 15 C 4.676453 4.121069 2.677142 1.553053 0.000000 16 C 5.084973 5.052644 3.893977 2.587388 1.485555 17 C 5.818172 5.750222 4.987497 3.821170 2.458094 18 C 6.383589 5.879925 5.296542 4.360877 2.818451 19 C 5.804016 4.925498 4.470898 3.850266 2.411076 20 C 4.852972 3.857257 3.146965 2.660951 1.475788 21 C 5.493309 4.794938 2.597010 1.473003 1.573814 22 C 6.621920 6.175716 3.877497 2.617573 2.674752 23 C 8.504893 8.400169 6.078517 4.784725 4.870686 24 C 8.806226 8.377458 6.026152 4.829347 4.735233 25 C 10.208457 9.648531 7.300156 6.183180 5.981302 26 C 11.287500 10.866872 8.476174 7.327374 7.203228 27 C 12.582485 12.059986 9.678823 8.578317 8.383211 28 C 12.899461 12.168103 9.857099 8.844622 8.528438 29 C 11.976195 11.101388 8.873588 7.931218 7.533704 30 C 10.609636 9.796482 7.547511 6.560829 6.197720 31 C 14.300696 13.508032 11.218212 10.242796 9.892350 32 H 1.080182 3.133708 4.461612 4.886378 5.452452 33 H 3.149318 1.080264 2.877211 4.056274 4.413435 34 H 5.162602 5.477428 4.171669 2.768569 2.226983 35 H 7.455786 6.930108 6.315237 5.339873 3.789323 36 H 5.967245 4.896830 2.761732 2.186802 2.209698 37 H 9.274324 9.322545 7.023346 5.725125 5.841818 38 H 11.206988 10.976364 8.572864 7.378634 7.373180 39 H 13.433227 12.999191 10.594064 9.473650 9.324852 40 H 12.412901 11.386660 9.261957 8.416078 7.936766 41 H 9.936237 8.986133 6.835886 5.934076 5.485800 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891680 3.178658 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042545 3.613483 2.649809 22 C 3.097462 4.134102 4.642038 4.571629 3.881652 23 C 4.721926 5.567230 6.298815 6.602573 6.140444 24 C 4.844728 5.579272 6.000364 6.180878 5.787928 25 C 6.109221 6.671939 6.904150 7.109115 6.860871 26 C 7.188793 7.741341 8.087613 8.399732 8.168866 27 C 8.398784 8.849430 9.062657 9.375822 9.234543 28 C 8.675163 9.027041 9.014320 9.239442 9.182011 29 C 7.814289 8.138826 7.978453 8.091704 8.048267 30 C 6.498170 6.920129 6.855291 6.943169 6.804785 31 C 10.044031 10.325515 10.229825 10.459394 10.468124 32 H 5.624435 6.287771 6.981539 6.550993 5.704008 33 H 5.514425 6.119468 5.998739 4.877370 3.860805 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479058 4.380038 4.355793 3.681812 2.727957 37 H 5.539047 6.326083 7.147842 7.559096 7.142761 38 H 7.240761 7.868300 8.398520 8.772578 8.478670 39 H 9.265824 9.718644 10.004063 10.373745 10.232438 40 H 8.309695 8.546226 8.204826 8.237461 8.268685 41 H 5.939085 6.334903 6.119316 6.073852 5.937204 42 H 4.303686 5.240183 5.250427 4.226598 2.929203 43 H 4.676740 5.873087 6.280573 5.507603 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096658 4.721583 3.025697 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485282 5.516003 4.953155 3.763722 2.421258 30 C 5.124020 4.129924 3.771595 2.484610 1.400184 31 C 8.829333 7.726951 6.624584 5.707197 4.232345 32 H 6.324205 7.341396 9.051950 9.477343 10.910688 33 H 4.998292 6.448932 8.781624 8.594248 9.768838 34 H 2.970098 3.079342 4.282570 4.706840 6.058651 35 H 4.837276 5.239371 6.648685 6.261092 6.979154 36 H 1.085567 2.128807 4.482898 3.905455 4.935766 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291630 4.839806 2.726314 2.734085 2.161074 39 H 8.226946 6.869238 5.072844 4.655651 3.406704 40 H 6.948311 6.154773 5.896347 4.634406 3.406192 41 H 4.465008 3.728541 4.034514 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199496 7.340949 43 H 3.075689 4.099446 6.078719 6.108572 7.375726 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927224 13.250781 13.642157 12.773126 11.395620 33 H 11.046001 12.168952 12.156565 11.015745 9.766497 34 H 6.992545 8.273432 8.721555 8.003328 6.670841 35 H 8.112549 8.971624 8.841814 7.823202 6.825697 36 H 6.254497 7.317533 7.301005 6.214590 4.925019 37 H 2.915607 4.249231 5.284291 5.308995 4.310463 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599225 9.712138 9.736588 8.651641 7.385972 43 H 8.464763 9.675954 9.927464 9.023867 7.714112 31 32 33 34 35 31 C 0.000000 32 H 15.057686 0.000000 33 H 13.447754 4.164686 0.000000 34 H 10.120223 5.568083 6.084494 0.000000 35 H 9.972303 8.027458 6.989956 4.185319 0.000000 36 H 8.620002 6.894581 4.867185 3.980560 5.076006 37 H 6.627177 9.741464 9.759456 4.971497 7.439478 38 H 4.588163 11.771710 11.254481 6.884075 8.488886 39 H 2.671707 14.061522 13.147392 9.059963 9.897090 40 H 2.672988 13.255534 11.202651 8.618598 7.984050 41 H 4.603758 10.770566 8.884726 6.262364 6.127520 42 H 11.043857 5.193271 2.569259 4.791074 6.209950 43 H 11.286509 4.795490 3.539417 4.764883 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604186 2.256728 0.000000 39 H 8.317337 4.704449 2.463047 0.000000 40 H 6.537932 6.330774 4.956913 4.297224 0.000000 41 H 4.120639 4.780241 4.292873 4.957262 2.486895 42 H 2.494097 7.490629 8.827298 10.679399 8.919875 43 H 3.224980 6.962234 8.494000 10.543555 9.465112 41 42 43 41 H 0.000000 42 H 6.569529 0.000000 43 H 7.090023 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253065 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4348442053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2246 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1941. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1776 1240. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001841 -0.000000522 0.000000129 2 9 -0.000000728 -0.000002808 0.000000368 3 9 -0.000002005 0.000001235 -0.000000307 4 8 0.000001312 0.000000655 0.000000010 5 1 0.000001429 0.000000764 -0.000000080 6 7 -0.000000590 0.000002250 -0.000000296 7 7 0.000000725 0.000001535 -0.000000232 8 7 -0.000000060 0.000002131 -0.000000279 9 7 0.000000141 -0.000000075 0.000000198 10 7 -0.000000391 -0.000001626 0.000000306 11 6 0.000000442 0.000001808 -0.000000261 12 6 -0.000000812 0.000002497 -0.000000545 13 6 0.000000011 0.000002117 -0.000000274 14 6 0.000000296 0.000001049 -0.000000168 15 6 -0.000000592 0.000000119 -0.000000050 16 6 -0.000000216 -0.000001020 0.000000168 17 6 -0.000000961 -0.000001754 0.000000229 18 6 -0.000002022 -0.000001516 0.000000111 19 6 -0.000002447 -0.000000666 -0.000000049 20 6 -0.000001810 0.000000370 -0.000000128 21 6 -0.000000071 0.000000695 -0.000000165 22 6 0.000000578 0.000000078 -0.000000012 23 6 0.000001906 -0.000000772 0.000000298 24 6 0.000000950 -0.000000568 0.000000152 25 6 0.000000684 -0.000000820 0.000000128 26 6 0.000001487 -0.000001208 0.000000154 27 6 0.000001151 -0.000001531 0.000000268 28 6 0.000000110 -0.000001216 0.000000254 29 6 -0.000000604 -0.000000777 0.000000031 30 6 -0.000000380 -0.000000704 0.000000035 31 6 -0.000000160 -0.000001479 0.000000134 32 1 0.000000862 0.000001457 -0.000000157 33 1 -0.000001561 0.000002864 -0.000000505 34 1 0.000000607 -0.000001214 0.000000214 35 1 -0.000002613 -0.000002227 0.000000195 36 1 -0.000000667 0.000001213 -0.000000203 37 1 0.000002580 -0.000001334 0.000000319 38 1 0.000002244 -0.000001427 0.000000354 39 1 0.000001748 -0.000001830 0.000000383 40 1 -0.000001443 -0.000000599 0.000000029 41 1 -0.000000959 -0.000000234 0.000000018 42 1 -0.000000727 0.000002444 -0.000000410 43 1 0.000000714 0.000002646 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002864 RMS 0.000001137 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 0.000000032 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 78 130 DE= -1.41D-11 DEPred=-2.72D-12 R= 5.18D+00 Trust test= 5.18D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00126 0.00276 0.00411 0.00850 0.01051 Eigenvalues --- 0.01339 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02004 0.02080 0.02098 Eigenvalues --- 0.02127 0.02148 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03670 0.04554 0.05170 0.05781 Eigenvalues --- 0.05803 0.06122 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08911 0.09229 0.10392 0.12298 Eigenvalues --- 0.13353 0.14381 0.15307 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16208 0.17255 0.18310 0.20429 0.21603 Eigenvalues --- 0.22002 0.22314 0.22633 0.22964 0.23750 Eigenvalues --- 0.23828 0.24271 0.24524 0.24680 0.25023 Eigenvalues --- 0.25155 0.25706 0.25960 0.27352 0.28760 Eigenvalues --- 0.29196 0.29868 0.30645 0.31472 0.32634 Eigenvalues --- 0.33284 0.33494 0.34275 0.34649 0.34906 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35914 0.35924 Eigenvalues --- 0.36092 0.36819 0.37791 0.40030 0.42339 Eigenvalues --- 0.42493 0.42669 0.45754 0.46100 0.46130 Eigenvalues --- 0.46714 0.47921 0.48569 0.48977 0.49598 Eigenvalues --- 0.51026 0.51629 0.52106 0.52414 0.53861 Eigenvalues --- 0.55105 0.55937 0.57048 0.59535 0.61157 Eigenvalues --- 0.64382 0.67366 1.29747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.53225897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26281291D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 -0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27738 A8 1.95016 -0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 -0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 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2.06842 A44 2.18236 0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 0.00000 0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 -0.00000 0.00000 0.00000 0.00000 1.99360 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93318 A53 2.10219 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A54 2.24781 -0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 -0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 -0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 -0.00000 -0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 0.00000 0.00000 0.00000 0.00000 0.01120 D2 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12432 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0.00000 0.00000 0.00000 -2.56341 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 -0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38611 -0.00000 0.00000 0.00000 0.00000 -2.38610 D46 0.20133 -0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 0.00000 0.00000 0.00000 0.00000 -2.89082 D48 0.26532 0.00000 0.00000 0.00000 0.00000 0.26532 D49 -0.30398 0.00000 0.00000 0.00000 0.00000 -0.30398 D50 2.85216 -0.00000 0.00000 0.00000 0.00000 2.85216 D51 2.26905 0.00000 0.00000 0.00000 0.00000 2.26905 D52 -0.85800 0.00000 0.00000 0.00000 0.00000 -0.85800 D53 0.10421 0.00000 0.00000 -0.00000 -0.00000 0.10421 D54 3.08565 -0.00000 0.00000 -0.00000 -0.00000 3.08565 D55 -2.44255 0.00000 0.00000 0.00000 0.00000 -2.44255 D56 0.53889 -0.00000 0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 -0.00000 0.00000 -0.00000 -0.00000 1.27786 D58 -2.02389 -0.00000 0.00000 -0.00000 -0.00000 -2.02389 D59 -0.19088 -0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51686 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40518 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 -0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 -0.00000 0.00000 -0.00000 -0.00000 2.71970 D74 -0.25449 0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 -0.00000 0.00000 -0.00000 -0.00000 -0.14572 D76 2.98317 -0.00000 0.00000 -0.00000 -0.00000 2.98317 D77 1.17053 -0.00000 0.00000 -0.00000 -0.00000 1.17053 D78 -1.98377 -0.00000 0.00000 -0.00000 -0.00000 -1.98377 D79 -2.75770 -0.00000 0.00000 -0.00000 -0.00000 -2.75770 D80 0.37119 -0.00000 0.00000 -0.00000 -0.00000 0.37119 D81 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D84 0.00885 0.00000 0.00000 -0.00000 -0.00000 0.00884 D85 -3.00627 -0.00000 0.00000 -0.00004 -0.00004 -3.00631 D86 0.13600 -0.00000 0.00000 -0.00004 -0.00004 0.13597 D87 0.14404 -0.00000 0.00000 -0.00004 -0.00004 0.14400 D88 -2.99687 -0.00000 0.00000 -0.00004 -0.00004 -2.99691 D89 -3.13339 -0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 -0.00001 -0.00001 0.01859 D91 0.00753 -0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00000 -0.00000 -3.12368 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 -0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.033437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578334 5.333674 7.261302 2 9 0 -1.127521 7.968424 3.817405 3 9 0 3.875560 9.622285 3.827608 4 8 0 3.099162 5.642123 4.899183 5 1 0 3.278971 5.389134 3.971803 6 7 0 5.299211 7.394290 0.962003 7 7 0 4.424381 5.993432 2.492947 8 7 0 4.969132 7.070874 3.098484 9 7 0 2.035433 7.549770 8.474667 10 7 0 -0.329096 9.373855 15.482050 11 6 0 4.644353 6.235766 1.212884 12 6 0 5.481506 7.894438 2.169877 13 6 0 4.924532 7.192415 4.546628 14 6 0 3.516942 6.947943 5.055012 15 6 0 2.405360 8.022703 4.909234 16 6 0 1.045691 7.535060 4.562278 17 6 0 0.101537 8.395003 4.137208 18 6 0 0.338412 9.827036 4.264424 19 6 0 1.627502 10.192301 4.201373 20 6 0 2.655271 9.363439 4.345388 21 6 0 3.040037 7.600907 6.286246 22 6 0 2.257436 6.937836 7.349620 23 6 0 0.953189 5.546239 8.843939 24 6 0 1.296779 6.773815 9.340236 25 6 0 0.946971 7.315625 10.666764 26 6 0 0.339243 6.516353 11.643365 27 6 0 0.007369 7.041429 12.881997 28 6 0 0.286490 8.384018 13.162366 29 6 0 0.898717 9.190791 12.197750 30 6 0 1.225296 8.656055 10.960530 31 6 0 -0.054505 8.932874 14.447545 32 1 0 4.320352 5.552478 0.441564 33 1 0 5.958813 8.830808 2.419594 34 1 0 0.815540 6.482142 4.667155 35 1 0 -0.478168 10.461967 4.602247 36 1 0 3.661854 8.394646 6.688461 37 1 0 0.371238 4.765993 9.311850 38 1 0 0.130222 5.471121 11.441986 39 1 0 -0.461982 6.420113 13.636367 40 1 0 1.113196 10.229577 12.422723 41 1 0 1.699620 9.270370 10.204464 42 1 0 5.293338 8.179808 4.814263 43 1 0 5.569277 6.427068 4.988210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111163 0.000000 3 F 5.954804 5.269363 0.000000 4 O 2.826245 4.944368 4.194372 0.000000 5 H 3.703518 5.108205 4.277415 0.977941 0.000000 6 N 7.600805 7.055909 3.899031 4.838563 4.142574 7 N 5.592180 6.039736 3.905265 2.769404 1.965746 8 N 5.643087 6.204162 2.870055 2.963214 2.539208 9 N 2.567542 5.645320 5.410780 4.189835 5.146893 10 N 9.356391 11.776105 12.392209 11.733535 12.703618 11 C 6.840878 6.565073 4.346992 4.040895 3.192599 12 C 6.907595 6.811686 2.883156 4.265864 3.791391 13 C 4.692698 6.145023 2.742553 2.420677 2.508011 14 C 3.351385 4.913664 2.964326 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928764 16 C 3.523427 2.337839 3.592271 2.813087 3.152967 17 C 4.616560 1.339712 3.980619 4.140616 4.377064 18 C 5.541569 2.408988 3.569895 5.053529 5.331743 19 C 5.742111 3.561350 2.349125 4.832892 5.084336 20 C 5.089337 4.066245 1.350631 3.788392 4.040255 21 C 2.868389 4.857858 3.290740 2.400890 3.210245 22 C 1.744223 4.999659 4.714781 2.896898 3.853785 23 C 1.714856 5.955030 7.093517 4.491714 5.401079 24 C 2.544650 6.148657 6.719595 4.924658 5.887826 25 C 3.990479 7.186333 7.789183 6.379461 7.346570 26 C 4.704950 8.093550 9.123509 7.339306 8.292496 27 C 6.080836 9.182272 10.178688 8.674247 9.634574 28 C 6.767276 9.460467 10.077323 9.149279 10.118830 29 C 6.301408 8.708042 8.894214 8.408571 9.369333 30 C 4.984690 7.552007 7.670468 7.023894 7.983273 31 C 8.201371 10.727599 11.344767 10.580447 11.550381 32 H 7.353595 6.849265 5.312859 4.622738 3.684256 33 H 7.406800 7.274182 2.636073 4.949109 4.629906 34 H 2.937760 2.589710 4.464197 2.444258 2.783284 35 H 6.131816 2.693583 4.501120 6.009688 6.344067 36 H 3.746832 5.600245 3.120456 3.330843 4.069389 37 H 2.446240 6.533818 8.120391 5.261255 6.112227 38 H 4.426516 8.121125 9.446612 7.186941 8.107094 39 H 6.781201 9.962541 11.192852 9.467069 10.414482 40 H 7.129270 9.175245 9.048506 9.032853 9.976899 41 H 4.916755 7.105090 6.747062 6.577909 7.510286 42 H 5.281073 6.501219 2.250405 3.355811 3.543342 43 H 4.721237 6.970916 3.798037 2.593363 2.712174 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143230 0.000000 10 N 15.698035 14.238665 13.664832 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827296 15.433467 12 C 1.319977 2.199025 1.342794 7.193371 14.600195 13 C 3.609803 2.430086 1.453920 4.889180 12.326505 14 C 4.486472 2.880749 2.439666 3.775063 11.375420 15 C 4.934563 3.746042 3.279896 3.615636 11.003967 16 C 5.574427 4.251388 4.213259 4.035664 11.158522 17 C 6.172453 5.211345 5.150315 4.823683 11.395131 18 C 6.436907 5.876206 5.513566 5.078579 11.246602 19 C 5.639489 5.326515 4.703845 5.040875 11.478318 20 C 4.723904 4.232993 3.487775 4.552421 11.529605 21 C 5.787411 4.346205 3.763531 2.408533 9.952749 22 C 7.089599 5.401373 5.044121 1.299799 8.874725 23 C 9.188478 7.251501 7.173742 2.306892 7.769132 24 C 9.305871 7.568108 7.248026 1.377289 6.864805 25 C 10.636286 8.980638 8.574179 2.458631 5.389957 26 C 11.809469 10.034538 9.734390 3.739740 4.831924 27 C 13.046623 11.337577 10.969826 4.878116 3.509088 28 C 13.227086 11.690747 11.177352 5.072406 2.596084 29 C 12.199745 10.809098 10.191121 4.224502 3.511077 30 C 10.870115 9.435236 8.851038 2.838962 4.834823 31 C 14.590729 13.100120 12.550105 6.477352 1.157612 32 H 2.149719 2.100817 3.128205 8.587245 16.199892 33 H 2.150171 3.226541 2.130195 7.327884 14.507255 34 H 5.887569 4.241433 4.478801 4.138250 11.253184 35 H 7.485996 6.960742 6.590439 5.458454 10.935096 36 H 6.039369 4.893834 4.043424 2.559217 9.706376 37 H 10.045537 8.026956 8.065917 3.349602 7.732672 38 H 11.842596 9.939714 9.776926 4.093360 5.635993 39 H 13.956356 12.175156 11.872972 5.844344 3.485513 40 H 12.526360 11.292003 10.572941 4.859942 3.488832 41 H 10.094544 8.810797 8.125419 2.462810 5.655025 42 H 3.931537 3.305122 2.068512 4.940592 12.117722 43 H 4.149554 2.779418 2.084640 5.089587 12.393346 11 12 13 14 15 11 C 0.000000 12 C 2.089941 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616540 1.516420 0.000000 15 C 4.676456 4.121068 2.677142 1.553054 0.000000 16 C 5.084977 5.052642 3.893978 2.587388 1.485555 17 C 5.818175 5.750219 4.987497 3.821170 2.458094 18 C 6.383592 5.879921 5.296542 4.360878 2.818452 19 C 5.804019 4.925494 4.470898 3.850266 2.411076 20 C 4.852976 3.857255 3.146965 2.660951 1.475788 21 C 5.493309 4.794937 2.597009 1.473003 1.573814 22 C 6.621919 6.175715 3.877496 2.617573 2.674753 23 C 8.504890 8.400167 6.078515 4.784723 4.870686 24 C 8.806225 8.377456 6.026151 4.829347 4.735235 25 C 10.208457 9.648530 7.300153 6.183179 5.981305 26 C 11.287500 10.866874 8.476179 7.327376 7.203225 27 C 12.582485 12.059988 9.678826 8.578318 8.383210 28 C 12.899461 12.168102 9.857094 8.844622 8.528444 29 C 11.976195 11.101383 8.873576 7.931215 7.533715 30 C 10.609636 9.796477 7.547498 6.560826 6.197731 31 C 14.300696 13.508030 11.218206 10.242795 9.892357 32 H 1.080182 3.133707 4.461612 4.886378 5.452456 33 H 3.149318 1.080264 2.877211 4.056272 4.413431 34 H 5.162606 5.477427 4.171670 2.768569 2.226983 35 H 7.455789 6.930103 6.315238 5.339875 3.789325 36 H 5.967245 4.896830 2.761732 2.186802 2.209699 37 H 9.274320 9.322542 7.023343 5.725123 5.841818 38 H 11.206989 10.976371 8.572878 7.378640 7.373173 39 H 13.433227 12.999195 10.594071 9.473653 9.324848 40 H 12.412901 11.386652 9.261938 8.416073 7.936782 41 H 9.936236 8.986124 6.835865 5.934069 5.485818 42 H 4.143720 2.666387 1.087470 2.175094 2.893808 43 H 3.891679 3.178660 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358594 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328180 0.000000 21 C 2.637009 3.726088 4.042547 3.613485 2.649810 22 C 3.097463 4.134105 4.642043 4.571632 3.881653 23 C 4.721926 5.567233 6.298820 6.602576 6.140445 24 C 4.844731 5.579278 6.000374 6.180885 5.787932 25 C 6.109226 6.671950 6.904165 7.109126 6.860877 26 C 7.188784 7.741332 8.087607 8.399729 8.168865 27 C 8.398780 8.849427 9.062658 9.375823 9.234544 28 C 8.675173 9.027060 9.014343 9.239459 9.182020 29 C 7.814311 8.138863 7.978496 8.091736 8.048284 30 C 6.498193 6.920166 6.855333 6.943200 6.804802 31 C 10.044043 10.325536 10.229851 10.459414 10.468134 32 H 5.624440 6.287777 6.981544 6.550998 5.704013 33 H 5.514421 6.119462 5.998731 4.877362 3.860799 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380039 4.355796 3.681815 2.727959 37 H 5.539048 6.326086 7.147849 7.559100 7.142763 38 H 7.240739 7.868271 8.398496 8.772564 8.478662 39 H 9.265812 9.718629 10.004053 10.373739 10.232435 40 H 8.309727 8.546278 8.204887 8.237505 8.268708 41 H 5.939123 6.334961 6.119382 6.073900 5.937230 42 H 4.303685 5.240182 5.250426 4.226597 2.929202 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422930 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096661 4.721584 3.025696 2.507502 1.400684 27 C 7.281073 5.973334 4.408636 3.778660 2.421837 28 C 7.448243 6.305877 5.210210 4.268737 2.793874 29 C 6.485280 5.516002 4.953157 3.763723 2.421259 30 C 5.124018 4.129922 3.771598 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232346 32 H 6.324205 7.341395 9.051947 9.477342 10.910688 33 H 4.998291 6.448930 8.781622 8.594246 9.768836 34 H 2.970097 3.079341 4.282568 4.706841 6.058653 35 H 4.837280 5.239378 6.648693 6.261105 6.979173 36 H 1.085567 2.128806 4.482898 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291635 4.839809 2.726310 2.734086 2.161074 39 H 8.226949 6.869240 5.072842 4.655651 3.406704 40 H 6.948307 6.154771 5.896350 4.634406 3.406192 41 H 4.465003 3.728539 4.034518 2.672443 2.145048 42 H 2.753040 4.145749 6.481580 6.199495 7.340947 43 H 3.075687 4.099444 6.078716 6.108568 7.375719 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788004 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927222 13.250780 13.642158 12.773128 11.395622 33 H 11.046005 12.168954 12.156563 11.015738 9.766490 34 H 6.992535 8.273426 8.721562 8.003346 6.670860 35 H 8.112544 8.971627 8.841845 7.823258 6.825751 36 H 6.254502 7.317537 7.301003 6.214582 4.925010 37 H 2.915604 4.249230 5.284294 5.309000 4.310468 38 H 1.084783 2.134148 3.386605 3.872687 3.402174 39 H 2.150181 1.084158 2.154487 3.405551 3.873815 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392000 3.873122 3.395842 2.149643 1.083514 42 H 8.599231 9.712143 9.736584 8.651627 7.385959 43 H 8.464769 9.675957 9.927453 9.023844 7.714089 31 32 33 34 35 31 C 0.000000 32 H 15.057687 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120232 5.568088 6.084490 0.000000 35 H 9.972337 8.027463 6.989948 4.185319 0.000000 36 H 8.619999 6.894582 4.867185 3.980559 5.076011 37 H 6.627179 9.741460 9.759453 4.971496 7.439487 38 H 4.588163 11.771708 11.254490 6.884052 8.488858 39 H 2.671707 14.061520 13.147398 9.059949 9.897079 40 H 2.672988 13.255538 11.202640 8.618625 7.984128 41 H 4.603758 10.770570 8.884714 6.262396 6.127602 42 H 11.043851 5.193271 2.569260 4.791074 6.209950 43 H 11.286496 4.795488 3.539420 4.764884 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604198 2.256717 0.000000 39 H 8.317344 4.704446 2.463046 0.000000 40 H 6.537919 6.330780 4.956913 4.297225 0.000000 41 H 4.120622 4.780247 4.292873 4.957262 2.486895 42 H 2.494096 7.490627 8.827314 10.679408 8.919855 43 H 3.224978 6.962230 8.494021 10.543565 9.465079 41 42 43 41 H 0.000000 42 H 6.569506 0.000000 43 H 7.089987 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345116930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000019 -0.000016 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2184 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3230 3106. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001871 -0.000000367 0.000000227 2 9 -0.000000633 -0.000002794 0.000000407 3 9 -0.000002002 0.000001260 -0.000000278 4 8 0.000001339 0.000000683 0.000000014 5 1 0.000001372 0.000000769 -0.000000124 6 7 -0.000000662 0.000002255 -0.000000413 7 7 0.000000785 0.000001802 -0.000000217 8 7 -0.000000152 0.000002078 -0.000000334 9 7 0.000000364 -0.000000114 -0.000000141 10 7 -0.000000384 -0.000001663 0.000000083 11 6 0.000000411 0.000001573 -0.000000312 12 6 -0.000000714 0.000002425 -0.000000187 13 6 0.000000045 0.000002122 -0.000000363 14 6 0.000000386 0.000001062 -0.000000130 15 6 -0.000000649 -0.000000060 0.000000017 16 6 -0.000000335 -0.000000949 0.000000048 17 6 -0.000000958 -0.000001675 0.000000180 18 6 -0.000002187 -0.000001781 0.000000185 19 6 -0.000002566 -0.000000407 -0.000000093 20 6 -0.000001566 0.000000280 -0.000000145 21 6 -0.000000152 0.000000659 -0.000000040 22 6 0.000000584 0.000000191 0.000000034 23 6 0.000001836 -0.000000969 0.000000224 24 6 0.000000946 -0.000000609 0.000000054 25 6 0.000000664 -0.000000814 0.000000234 26 6 0.000001428 -0.000001290 0.000000373 27 6 0.000001222 -0.000001359 0.000000314 28 6 0.000000129 -0.000001285 0.000000076 29 6 -0.000000722 -0.000000839 0.000000172 30 6 -0.000000388 -0.000000508 0.000000084 31 6 -0.000000170 -0.000001442 0.000000389 32 1 0.000000850 0.000001448 -0.000000232 33 1 -0.000001547 0.000002919 -0.000000523 34 1 0.000000623 -0.000001205 0.000000216 35 1 -0.000002544 -0.000002217 0.000000216 36 1 -0.000000660 0.000001244 -0.000000227 37 1 0.000002517 -0.000001380 0.000000371 38 1 0.000002284 -0.000001499 0.000000324 39 1 0.000001785 -0.000001835 0.000000368 40 1 -0.000001480 -0.000000609 -0.000000008 41 1 -0.000000954 -0.000000206 -0.000000074 42 1 -0.000000726 0.000002452 -0.000000405 43 1 0.000000710 0.000002654 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002919 RMS 0.000001140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000049 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 78 131 DE= 5.87D-11 DEPred=-7.03D-12 R=-8.34D+00 Trust test=-8.34D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00124 0.00276 0.00414 0.00850 0.01051 Eigenvalues --- 0.01340 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02004 0.02080 0.02098 Eigenvalues --- 0.02127 0.02147 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03670 0.04558 0.05168 0.05781 Eigenvalues --- 0.05803 0.06123 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08912 0.09229 0.10398 0.12300 Eigenvalues --- 0.13353 0.14388 0.15308 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16209 0.17256 0.18312 0.20427 0.21603 Eigenvalues --- 0.22002 0.22316 0.22635 0.22964 0.23750 Eigenvalues --- 0.23828 0.24271 0.24525 0.24680 0.25023 Eigenvalues --- 0.25155 0.25706 0.25960 0.27348 0.28771 Eigenvalues --- 0.29201 0.29869 0.30644 0.31475 0.32642 Eigenvalues --- 0.33285 0.33494 0.34275 0.34650 0.34907 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35914 0.35924 Eigenvalues --- 0.36092 0.36820 0.37800 0.40038 0.42338 Eigenvalues --- 0.42493 0.42668 0.45754 0.46101 0.46130 Eigenvalues --- 0.46714 0.47920 0.48569 0.48983 0.49598 Eigenvalues --- 0.51027 0.51628 0.52109 0.52415 0.53861 Eigenvalues --- 0.55105 0.55937 0.57047 0.59536 0.61160 Eigenvalues --- 0.64385 0.67391 1.29753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.40818866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24662 0.75338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 -0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 -0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 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-2.44255 -0.00000 -0.00000 0.00000 0.00000 -2.44255 D56 0.53889 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 -0.00000 0.00000 0.00000 0.00000 1.27786 D58 -2.02389 0.00000 0.00000 0.00000 0.00000 -2.02389 D59 -0.19088 0.00000 -0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 -0.00000 0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 -0.00000 0.00000 0.00000 -0.01794 D66 2.92234 -0.00000 -0.00000 0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 -0.00000 0.00000 0.51686 D70 -2.40518 0.00000 0.00000 -0.00000 0.00000 -2.40518 D71 -0.28359 -0.00000 -0.00000 0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 D73 2.71970 0.00000 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0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13488 -0.00000 -0.00000 0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 0.00000 -0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.849916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578324 5.333677 7.261298 2 9 0 -1.127520 7.968440 3.817404 3 9 0 3.875568 9.622283 3.827611 4 8 0 3.099156 5.642123 4.899181 5 1 0 3.278964 5.389134 3.971801 6 7 0 5.299215 7.394285 0.962004 7 7 0 4.424378 5.993430 2.492946 8 7 0 4.969132 7.070869 3.098485 9 7 0 2.035433 7.549769 8.474667 10 7 0 -0.329097 9.373854 15.482050 11 6 0 4.644353 6.235763 1.212883 12 6 0 5.481510 7.894432 2.169879 13 6 0 4.924532 7.192409 4.546629 14 6 0 3.516941 6.947941 5.055011 15 6 0 2.405362 8.022704 4.909233 16 6 0 1.045691 7.535067 4.562276 17 6 0 0.101540 8.395013 4.137209 18 6 0 0.338420 9.827045 4.264428 19 6 0 1.627511 10.192307 4.201377 20 6 0 2.655278 9.363440 4.345390 21 6 0 3.040036 7.600905 6.286246 22 6 0 2.257432 6.937836 7.349619 23 6 0 0.953180 5.546242 8.843936 24 6 0 1.296776 6.773816 9.340235 25 6 0 0.946970 7.315624 10.666764 26 6 0 0.339271 6.516344 11.643375 27 6 0 0.007396 7.041419 12.882008 28 6 0 0.286490 8.384017 13.162366 29 6 0 0.898689 9.190798 12.197739 30 6 0 1.225268 8.656062 10.960520 31 6 0 -0.054505 8.932872 14.447545 32 1 0 4.320351 5.552477 0.441562 33 1 0 5.958821 8.830800 2.419597 34 1 0 0.815537 6.482149 4.667150 35 1 0 -0.478157 10.461978 4.602253 36 1 0 3.661855 8.394642 6.688462 37 1 0 0.371223 4.766000 9.311846 38 1 0 0.130274 5.471106 11.442005 39 1 0 -0.461932 6.420096 13.636386 40 1 0 1.113147 10.229590 12.422705 41 1 0 1.699571 9.270383 10.204445 42 1 0 5.293341 8.179800 4.814264 43 1 0 5.569274 6.427059 4.988210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111161 0.000000 3 F 5.954804 5.269363 0.000000 4 O 2.826246 4.944368 4.194372 0.000000 5 H 3.703518 5.108204 4.277415 0.977941 0.000000 6 N 7.600806 7.055912 3.899032 4.838564 4.142574 7 N 5.592181 6.039737 3.905266 2.769404 1.965746 8 N 5.643087 6.204163 2.870056 2.963213 2.539209 9 N 2.567542 5.645321 5.410780 4.189835 5.146893 10 N 9.356390 11.776104 12.392210 11.733535 12.703618 11 C 6.840879 6.565075 4.346994 4.040896 3.192600 12 C 6.907596 6.811688 2.883157 4.265864 3.791391 13 C 4.692699 6.145024 2.742554 2.420677 2.508011 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667024 3.698146 2.426946 2.479641 2.928763 16 C 3.523426 2.337839 3.592271 2.813087 3.152966 17 C 4.616558 1.339712 3.980619 4.140617 4.377064 18 C 5.541566 2.408988 3.569895 5.053528 5.331743 19 C 5.742109 3.561350 2.349125 4.832892 5.084335 20 C 5.089336 4.066245 1.350631 3.788392 4.040255 21 C 2.868389 4.857858 3.290740 2.400890 3.210245 22 C 1.744223 4.999659 4.714781 2.896898 3.853785 23 C 1.714856 5.955029 7.093517 4.491715 5.401080 24 C 2.544650 6.148658 6.719595 4.924658 5.887826 25 C 3.990478 7.186334 7.789183 6.379461 7.346570 26 C 4.704950 8.093570 9.123510 7.339304 8.292494 27 C 6.080836 9.182289 10.178689 8.674245 9.634572 28 C 6.767275 9.460467 10.077324 9.149279 10.118830 29 C 6.301407 8.708025 8.894214 8.408573 9.369334 30 C 4.984689 7.551988 7.670467 7.023896 7.983275 31 C 8.201370 10.727599 11.344768 10.580447 11.550381 32 H 7.353597 6.849268 5.312860 4.622739 3.684257 33 H 7.406800 7.274184 2.636075 4.949109 4.629906 34 H 2.937761 2.589710 4.464197 2.444258 2.783282 35 H 6.131811 2.693583 4.501120 6.009687 6.344066 36 H 3.746832 5.600244 3.120456 3.330844 4.069389 37 H 2.446241 6.533815 8.120391 5.261256 6.112228 38 H 4.426516 8.121161 9.446613 7.186936 8.107091 39 H 6.781201 9.962569 11.192854 9.467066 10.414480 40 H 7.129269 9.175216 9.048504 9.032856 9.976901 41 H 4.916754 7.105054 6.747060 6.577913 7.510289 42 H 5.281074 6.501219 2.250405 3.355811 3.543343 43 H 4.721239 6.970917 3.798038 2.593363 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143229 0.000000 10 N 15.698035 14.238666 13.664832 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430086 1.453920 4.889180 12.326505 14 C 4.486473 2.880749 2.439665 3.775063 11.375420 15 C 4.934564 3.746042 3.279896 3.615637 11.003968 16 C 5.574428 4.251388 4.213259 4.035666 11.158523 17 C 6.172456 5.211346 5.150316 4.823683 11.395130 18 C 6.436911 5.876207 5.513567 5.078578 11.246599 19 C 5.639493 5.326516 4.703847 5.040874 11.478316 20 C 4.723906 4.232994 3.487775 4.552421 11.529605 21 C 5.787411 4.346206 3.763531 2.408533 9.952749 22 C 7.089599 5.401373 5.044121 1.299799 8.874725 23 C 9.188479 7.251502 7.173742 2.306892 7.769130 24 C 9.305872 7.568108 7.248026 1.377289 6.864805 25 C 10.636287 8.980639 8.574179 2.458631 5.389957 26 C 11.809468 10.034536 9.734386 3.739739 4.831924 27 C 13.046622 11.337575 10.969822 4.878115 3.509088 28 C 13.227087 11.690747 11.177352 5.072406 2.596084 29 C 12.199747 10.809101 10.191125 4.224504 3.511077 30 C 10.870117 9.435238 8.851042 2.838964 4.834822 31 C 14.590729 13.100120 12.550105 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199893 33 H 2.150171 3.226541 2.130195 7.327884 14.507256 34 H 5.887569 4.241431 4.478800 4.138253 11.253186 35 H 7.486000 6.960744 6.590440 5.458451 10.935091 36 H 6.039369 4.893835 4.043425 2.559216 9.706376 37 H 10.045539 8.026957 8.065919 3.349602 7.732670 38 H 11.842592 9.939709 9.776918 4.093356 5.635994 39 H 13.956354 12.175152 11.872966 5.844342 3.485513 40 H 12.526364 11.292007 10.572947 4.859944 3.488831 41 H 10.094548 8.810801 8.125427 2.462814 5.655025 42 H 3.931537 3.305122 2.068512 4.940592 12.117723 43 H 4.149553 2.779418 2.084640 5.089586 12.393347 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616541 1.516420 0.000000 15 C 4.676457 4.121068 2.677142 1.553053 0.000000 16 C 5.084977 5.052643 3.893978 2.587388 1.485555 17 C 5.818177 5.750221 4.987497 3.821170 2.458094 18 C 6.383596 5.879924 5.296543 4.360878 2.818451 19 C 5.804022 4.925497 4.470898 3.850265 2.411076 20 C 4.852977 3.857256 3.146965 2.660951 1.475788 21 C 5.493310 4.794937 2.597009 1.473003 1.573814 22 C 6.621920 6.175715 3.877497 2.617573 2.674753 23 C 8.504891 8.400167 6.078516 4.784724 4.870686 24 C 8.806226 8.377456 6.026150 4.829347 4.735236 25 C 10.208458 9.648530 7.300153 6.183179 5.981306 26 C 11.287499 10.866871 8.476172 7.327373 7.203230 27 C 12.582485 12.059985 9.678820 8.578316 8.383215 28 C 12.899462 12.168102 9.857094 8.844622 8.528445 29 C 11.976197 11.101387 8.873582 7.931217 7.533712 30 C 10.609638 9.796481 7.547505 6.560828 6.197728 31 C 14.300697 13.508031 11.218206 10.242796 9.892358 32 H 1.080182 3.133707 4.461612 4.886379 5.452457 33 H 3.149318 1.080264 2.877211 4.056272 4.413432 34 H 5.162605 5.477427 4.171670 2.768570 2.226983 35 H 7.455792 6.930106 6.315237 5.339874 3.789324 36 H 5.967246 4.896830 2.761732 2.186802 2.209699 37 H 9.274322 9.322543 7.023345 5.725124 5.841818 38 H 11.206987 10.976364 8.572864 7.378634 7.373180 39 H 13.433226 12.999190 10.594062 9.473650 9.324855 40 H 12.412904 11.386659 9.261949 8.416077 7.936776 41 H 9.936239 8.986131 6.835878 5.934074 5.485810 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891679 3.178659 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739117 2.364173 1.328180 0.000000 21 C 2.637009 3.726087 4.042546 3.613484 2.649809 22 C 3.097464 4.134104 4.642041 4.571631 3.881653 23 C 4.721927 5.567232 6.298817 6.602575 6.140444 24 C 4.844732 5.579279 6.000372 6.180883 5.787932 25 C 6.109228 6.671951 6.904163 7.109125 6.860877 26 C 7.188796 7.741347 8.087621 8.399738 8.168870 27 C 8.398790 8.849440 9.062669 9.375831 9.234549 28 C 8.675174 9.027059 9.014340 9.239457 9.182020 29 C 7.814304 8.138850 7.978480 8.091724 8.048279 30 C 6.498184 6.920151 6.855315 6.943187 6.804796 31 C 10.044044 10.325535 10.229849 10.459412 10.468134 32 H 5.624442 6.287780 6.981548 6.551001 5.704015 33 H 5.514421 6.119463 5.998734 4.877364 3.860800 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355794 3.681812 2.727958 37 H 5.539048 6.326084 7.147845 7.559097 7.142762 38 H 7.240759 7.868298 8.398520 8.772579 8.478671 39 H 9.265827 9.718651 10.004072 10.373752 10.232442 40 H 8.309714 8.546255 8.204860 8.237486 8.268699 41 H 5.939104 6.334930 6.119347 6.073875 5.937218 42 H 4.303685 5.240183 5.250426 4.226597 2.929202 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096659 4.721583 3.025697 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793873 29 C 6.485282 5.516003 4.953155 3.763722 2.421258 30 C 5.124020 4.129923 3.771596 2.484610 1.400184 31 C 8.829333 7.726951 6.624584 5.707197 4.232345 32 H 6.324206 7.341396 9.051948 9.477344 10.910689 33 H 4.998291 6.448930 8.781623 8.594246 9.768836 34 H 2.970098 3.079343 4.282571 4.706844 6.058657 35 H 4.837278 5.239375 6.648689 6.261102 6.979170 36 H 1.085567 2.128806 4.482898 3.905455 4.935764 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291631 4.839806 2.726312 2.734085 2.161074 39 H 8.226947 6.869238 5.072843 4.655651 3.406704 40 H 6.948311 6.154773 5.896348 4.634406 3.406192 41 H 4.465008 3.728541 4.034515 2.672443 2.145048 42 H 2.753040 4.145750 6.481580 6.199494 7.340946 43 H 3.075687 4.099444 6.078716 6.108567 7.375718 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927223 13.250781 13.642159 12.773130 11.395624 33 H 11.046001 12.168951 12.156564 11.015742 9.766494 34 H 6.992548 8.273437 8.721565 8.003341 6.670853 35 H 8.112559 8.971640 8.841841 7.823236 6.825726 36 H 6.254497 7.317533 7.301003 6.214587 4.925015 37 H 2.915606 4.249230 5.284291 5.308996 4.310464 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599224 9.712137 9.736584 8.651634 7.385966 43 H 8.464758 9.675947 9.927453 9.023853 7.714099 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120234 5.568087 6.084490 0.000000 35 H 9.972332 8.027467 6.989951 4.185319 0.000000 36 H 8.620000 6.894583 4.867185 3.980560 5.076007 37 H 6.627177 9.741462 9.759454 4.971497 7.439481 38 H 4.588163 11.771708 11.254481 6.884073 8.488887 39 H 2.671707 14.061521 13.147392 9.059966 9.897102 40 H 2.672988 13.255539 11.202648 8.618615 7.984091 41 H 4.603758 10.770571 8.884723 6.262380 6.127557 42 H 11.043852 5.193271 2.569259 4.791074 6.209950 43 H 11.286497 4.795488 3.539419 4.764884 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604188 2.256725 0.000000 39 H 8.317337 4.704448 2.463047 0.000000 40 H 6.537927 6.330775 4.956913 4.297225 0.000000 41 H 4.120634 4.780242 4.292873 4.957262 2.486895 42 H 2.494097 7.490629 8.827300 10.679399 8.919867 43 H 3.224978 6.962232 8.494000 10.543550 9.465095 41 42 43 41 H 0.000000 42 H 6.569520 0.000000 43 H 7.090007 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344766170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3397. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3334 1190. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 386. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2240 2149. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001871 -0.000000427 0.000000211 2 9 -0.000000756 -0.000002810 0.000000371 3 9 -0.000002055 0.000001252 -0.000000275 4 8 0.000001346 0.000000680 -0.000000028 5 1 0.000001394 0.000000767 -0.000000060 6 7 -0.000000605 0.000002249 -0.000000419 7 7 0.000000775 0.000001685 -0.000000247 8 7 -0.000000121 0.000002047 -0.000000319 9 7 0.000000244 -0.000000060 -0.000000018 10 7 -0.000000391 -0.000001642 0.000000186 11 6 0.000000397 0.000001701 -0.000000226 12 6 -0.000000769 0.000002486 -0.000000352 13 6 0.000000040 0.000002125 -0.000000288 14 6 0.000000309 0.000001058 -0.000000117 15 6 -0.000000709 0.000000084 -0.000000050 16 6 -0.000000188 -0.000000989 0.000000138 17 6 -0.000000877 -0.000001803 0.000000235 18 6 -0.000002216 -0.000001648 0.000000139 19 6 -0.000002407 -0.000000418 -0.000000102 20 6 -0.000001616 0.000000168 -0.000000114 21 6 -0.000000097 0.000000675 -0.000000120 22 6 0.000000608 0.000000132 -0.000000026 23 6 0.000001877 -0.000000901 0.000000262 24 6 0.000000914 -0.000000609 0.000000155 25 6 0.000000661 -0.000000824 0.000000207 26 6 0.000001471 -0.000001246 0.000000179 27 6 0.000001121 -0.000001683 0.000000199 28 6 0.000000146 -0.000001256 0.000000086 29 6 -0.000000539 -0.000000692 -0.000000046 30 6 -0.000000353 -0.000000663 0.000000019 31 6 -0.000000239 -0.000001342 0.000000551 32 1 0.000000858 0.000001464 -0.000000186 33 1 -0.000001548 0.000002897 -0.000000514 34 1 0.000000616 -0.000001143 0.000000212 35 1 -0.000002597 -0.000002206 0.000000210 36 1 -0.000000681 0.000001196 -0.000000224 37 1 0.000002568 -0.000001343 0.000000338 38 1 0.000002229 -0.000001423 0.000000347 39 1 0.000001710 -0.000001829 0.000000416 40 1 -0.000001434 -0.000000575 0.000000056 41 1 -0.000000931 -0.000000226 0.000000004 42 1 -0.000000731 0.000002426 -0.000000416 43 1 0.000000705 0.000002664 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002897 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000044 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 132 DE= -5.46D-11 DEPred=-1.85D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00127 0.00276 0.00411 0.00850 0.01051 Eigenvalues --- 0.01339 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02005 0.02080 0.02098 Eigenvalues --- 0.02127 0.02148 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03669 0.04551 0.05172 0.05781 Eigenvalues --- 0.05802 0.06119 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08910 0.09229 0.10387 0.12297 Eigenvalues --- 0.13353 0.14380 0.15308 0.15825 0.15948 Eigenvalues --- 0.16004 0.16013 0.16032 0.16036 0.16149 Eigenvalues --- 0.16208 0.17255 0.18309 0.20430 0.21601 Eigenvalues --- 0.22002 0.22315 0.22633 0.22963 0.23750 Eigenvalues --- 0.23828 0.24271 0.24524 0.24680 0.25023 Eigenvalues --- 0.25155 0.25704 0.25960 0.27346 0.28764 Eigenvalues --- 0.29195 0.29868 0.30645 0.31467 0.32631 Eigenvalues --- 0.33285 0.33493 0.34275 0.34649 0.34906 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35914 0.35924 Eigenvalues --- 0.36092 0.36819 0.37782 0.40042 0.42341 Eigenvalues --- 0.42492 0.42673 0.45754 0.46097 0.46131 Eigenvalues --- 0.46713 0.47921 0.48569 0.48974 0.49598 Eigenvalues --- 0.51027 0.51625 0.52109 0.52412 0.53860 Eigenvalues --- 0.55105 0.55937 0.57047 0.59536 0.61154 Eigenvalues --- 0.64383 0.67369 1.29748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.99169431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55740 0.44260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 -0.00000 0.00000 -0.00000 3.24061 R3 2.53169 0.00000 -0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 0.00000 -0.00000 2.60754 R7 2.55914 0.00000 -0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 -0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 -0.00000 -0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 0.00000 -0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 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D91 0.00753 0.00000 -0.00000 0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 -0.00000 -0.00000 -3.12368 D93 3.13488 0.00000 0.00000 -0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 -0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 -0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 -0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 -0.00000 0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.967992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578330 5.333674 7.261301 2 9 0 -1.127520 7.968433 3.817408 3 9 0 3.875565 9.622284 3.827611 4 8 0 3.099159 5.642122 4.899181 5 1 0 3.278965 5.389135 3.971800 6 7 0 5.299213 7.394289 0.962002 7 7 0 4.424377 5.993433 2.492944 8 7 0 4.969131 7.070872 3.098483 9 7 0 2.035434 7.549767 8.474667 10 7 0 -0.329101 9.373859 15.482047 11 6 0 4.644352 6.235766 1.212881 12 6 0 5.481509 7.894435 2.169878 13 6 0 4.924532 7.192411 4.546627 14 6 0 3.516942 6.947941 5.055011 15 6 0 2.405361 8.022703 4.909234 16 6 0 1.045692 7.535063 4.562278 17 6 0 0.101539 8.395008 4.137211 18 6 0 0.338417 9.827041 4.264431 19 6 0 1.627507 10.192304 4.201379 20 6 0 2.655275 9.363439 4.345391 21 6 0 3.040038 7.600904 6.286246 22 6 0 2.257436 6.937834 7.349620 23 6 0 0.953185 5.546239 8.843939 24 6 0 1.296779 6.773814 9.340235 25 6 0 0.946971 7.315624 10.666764 26 6 0 0.339259 6.516349 11.643371 27 6 0 0.007383 7.041424 12.882002 28 6 0 0.286488 8.384019 13.162365 29 6 0 0.898701 9.190795 12.197742 30 6 0 1.225281 8.656059 10.960523 31 6 0 -0.054508 8.932876 14.447543 32 1 0 4.320349 5.552481 0.441560 33 1 0 5.958819 8.830804 2.419596 34 1 0 0.815539 6.482145 4.667152 35 1 0 -0.478161 10.461972 4.602256 36 1 0 3.661856 8.394642 6.688462 37 1 0 0.371231 4.765995 9.311849 38 1 0 0.130251 5.471113 11.441997 39 1 0 -0.461956 6.420105 13.636377 40 1 0 1.113168 10.229585 12.422711 41 1 0 1.699594 9.270376 10.204452 42 1 0 5.293341 8.179803 4.814263 43 1 0 5.569276 6.427062 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954804 5.269363 0.000000 4 O 2.826247 4.944368 4.194372 0.000000 5 H 3.703519 5.108202 4.277415 0.977941 0.000000 6 N 7.600807 7.055912 3.899033 4.838564 4.142575 7 N 5.592182 6.039735 3.905266 2.769404 1.965747 8 N 5.643088 6.204162 2.870056 2.963213 2.539209 9 N 2.567542 5.645319 5.410779 4.189835 5.146894 10 N 9.356391 11.776098 12.392207 11.733536 12.703619 11 C 6.840880 6.565074 4.346994 4.040896 3.192601 12 C 6.907597 6.811688 2.883158 4.265864 3.791392 13 C 4.692699 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964327 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928762 16 C 3.523427 2.337839 3.592271 2.813087 3.152965 17 C 4.616559 1.339712 3.980619 4.140616 4.377062 18 C 5.541567 2.408988 3.569895 5.053528 5.331741 19 C 5.742110 3.561350 2.349125 4.832892 5.084334 20 C 5.089337 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857858 3.290739 2.400890 3.210245 22 C 1.744223 4.999658 4.714781 2.896898 3.853785 23 C 1.714856 5.955029 7.093517 4.491716 5.401080 24 C 2.544650 6.148655 6.719594 4.924659 5.887827 25 C 3.990478 7.186331 7.789182 6.379462 7.346571 26 C 4.704950 8.093558 9.123508 7.339307 8.292496 27 C 6.080836 9.182278 10.178687 8.674247 9.634574 28 C 6.767275 9.460463 10.077321 9.149280 10.118831 29 C 6.301407 8.708028 8.894211 8.408573 9.369333 30 C 4.984690 7.551993 7.670465 7.023895 7.983274 31 C 8.201371 10.727594 11.344765 10.580448 11.550382 32 H 7.353598 6.849267 5.312860 4.622740 3.684258 33 H 7.406801 7.274185 2.636076 4.949110 4.629907 34 H 2.937762 2.589710 4.464197 2.444258 2.783281 35 H 6.131812 2.693584 4.501120 6.009687 6.344065 36 H 3.746832 5.600244 3.120455 3.330844 4.069389 37 H 2.446241 6.533815 8.120391 5.261257 6.112229 38 H 4.426516 8.121143 9.446612 7.186940 8.107094 39 H 6.781202 9.962552 11.192851 9.467069 10.414483 40 H 7.129269 9.175224 9.048502 9.032855 9.976900 41 H 4.916754 7.105066 6.747058 6.577911 7.510287 42 H 5.281074 6.501219 2.250405 3.355811 3.543343 43 H 4.721239 6.970916 3.798038 2.593363 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143230 0.000000 10 N 15.698035 14.238666 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430086 1.453920 4.889180 12.326507 14 C 4.486473 2.880749 2.439665 3.775064 11.375420 15 C 4.934564 3.746041 3.279896 3.615636 11.003966 16 C 5.574429 4.251387 4.213259 4.035665 11.158520 17 C 6.172456 5.211344 5.150315 4.823682 11.395126 18 C 6.436910 5.876205 5.513566 5.078576 11.246593 19 C 5.639493 5.326514 4.703846 5.040872 11.478311 20 C 4.723905 4.232993 3.487775 4.552420 11.529601 21 C 5.787412 4.346205 3.763531 2.408533 9.952749 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188480 7.251503 7.173743 2.306892 7.769131 24 C 9.305873 7.568109 7.248026 1.377289 6.864806 25 C 10.636287 8.980639 8.574179 2.458631 5.389957 26 C 11.809469 10.034538 9.734389 3.739740 4.831925 27 C 13.046623 11.337577 10.969825 4.878116 3.509088 28 C 13.227087 11.690747 11.177353 5.072406 2.596085 29 C 12.199746 10.809100 10.191123 4.224503 3.511077 30 C 10.870116 9.435237 8.851040 2.838963 4.834823 31 C 14.590729 13.100121 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199893 33 H 2.150171 3.226541 2.130195 7.327884 14.507255 34 H 5.887569 4.241431 4.478800 4.138252 11.253184 35 H 7.486000 6.960742 6.590439 5.458449 10.935083 36 H 6.039369 4.893834 4.043424 2.559217 9.706376 37 H 10.045540 8.026958 8.065919 3.349602 7.732672 38 H 11.842596 9.939713 9.776923 4.093358 5.635994 39 H 13.956356 12.175155 11.872970 5.844343 3.485513 40 H 12.526361 11.292005 10.572944 4.859943 3.488831 41 H 10.094546 8.810799 8.125423 2.462812 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117723 43 H 4.149553 2.779418 2.084640 5.089588 12.393350 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676457 4.121069 2.677142 1.553053 0.000000 16 C 5.084977 5.052643 3.893977 2.587388 1.485555 17 C 5.818176 5.750221 4.987497 3.821170 2.458094 18 C 6.383595 5.879924 5.296542 4.360878 2.818451 19 C 5.804021 4.925498 4.470898 3.850265 2.411076 20 C 4.852977 3.857257 3.146965 2.660951 1.475788 21 C 5.493310 4.794938 2.597009 1.473003 1.573814 22 C 6.621921 6.175716 3.877497 2.617573 2.674753 23 C 8.504893 8.400168 6.078516 4.784724 4.870686 24 C 8.806227 8.377457 6.026151 4.829347 4.735235 25 C 10.208458 9.648530 7.300154 6.183180 5.981305 26 C 11.287501 10.866873 8.476176 7.327375 7.203227 27 C 12.582486 12.059987 9.678824 8.578318 8.383212 28 C 12.899462 12.168102 9.857095 8.844622 8.528443 29 C 11.976196 11.101385 8.873580 7.931216 7.533712 30 C 10.609637 9.796479 7.547502 6.560827 6.197728 31 C 14.300697 13.508031 11.218208 10.242796 9.892356 32 H 1.080182 3.133708 4.461612 4.886379 5.452457 33 H 3.149318 1.080264 2.877211 4.056273 4.413433 34 H 5.162605 5.477427 4.171669 2.768569 2.226983 35 H 7.455791 6.930107 6.315237 5.339874 3.789324 36 H 5.967246 4.896830 2.761732 2.186802 2.209699 37 H 9.274323 9.322544 7.023345 5.725124 5.841818 38 H 11.206990 10.976368 8.572872 7.378638 7.373177 39 H 13.433228 12.999193 10.594067 9.473652 9.324851 40 H 12.412902 11.386655 9.261944 8.416075 7.936777 41 H 9.936237 8.986127 6.835872 5.934072 5.485812 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891679 3.178659 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358594 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042546 3.613484 2.649809 22 C 3.097463 4.134104 4.642040 4.571630 3.881653 23 C 4.721927 5.567232 6.298817 6.602574 6.140444 24 C 4.844731 5.579277 6.000370 6.180882 5.787931 25 C 6.109226 6.671948 6.904160 7.109122 6.860875 26 C 7.188790 7.741338 8.087611 8.399731 8.168866 27 C 8.398784 8.849431 9.062659 9.375824 9.234545 28 C 8.675172 9.027055 9.014335 9.239453 9.182017 29 C 7.814305 8.138852 7.978481 8.091724 8.048278 30 C 6.498186 6.920154 6.855318 6.943189 6.804796 31 C 10.044042 10.325531 10.229843 10.459408 10.468131 32 H 5.624441 6.287778 6.981546 6.550999 5.704014 33 H 5.514422 6.119464 5.998735 4.877366 3.860802 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355794 3.681813 2.727958 37 H 5.539048 6.326084 7.147845 7.559098 7.142762 38 H 7.240750 7.868284 8.398506 8.772570 8.478666 39 H 9.265819 9.718638 10.004058 10.373742 10.232437 40 H 8.309717 8.546260 8.204865 8.237489 8.268700 41 H 5.939110 6.334940 6.119358 6.073882 5.937220 42 H 4.303685 5.240182 5.250426 4.226597 2.929202 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721584 3.025697 2.507502 1.400684 27 C 7.281073 5.973334 4.408637 3.778660 2.421836 28 C 7.448243 6.305877 5.210210 4.268737 2.793874 29 C 6.485281 5.516002 4.953156 3.763723 2.421259 30 C 5.124018 4.129923 3.771597 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232346 32 H 6.324206 7.341397 9.051950 9.477344 10.910689 33 H 4.998291 6.448931 8.781623 8.594247 9.768837 34 H 2.970098 3.079343 4.282571 4.706843 6.058655 35 H 4.837278 5.239374 6.648688 6.261099 6.979166 36 H 1.085567 2.128806 4.482898 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291633 4.839808 2.726312 2.734085 2.161074 39 H 8.226948 6.869239 5.072843 4.655652 3.406704 40 H 6.948309 6.154772 5.896349 4.634406 3.406192 41 H 4.465005 3.728540 4.034516 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199495 7.340947 43 H 3.075688 4.099444 6.078717 6.108569 7.375720 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927225 13.250782 13.642159 12.773129 11.395623 33 H 11.046003 12.168953 12.156563 11.015740 9.766492 34 H 6.992542 8.273432 8.721563 8.003342 6.670855 35 H 8.112547 8.971627 8.841834 7.823237 6.825730 36 H 6.254500 7.317535 7.301003 6.214584 4.925013 37 H 2.915605 4.249231 5.284293 5.308998 4.310466 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599228 9.712140 9.736585 8.651632 7.385963 43 H 8.464765 9.675954 9.927456 9.023851 7.714096 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120232 5.568087 6.084491 0.000000 35 H 9.972326 8.027465 6.989952 4.185319 0.000000 36 H 8.620000 6.894583 4.867185 3.980560 5.076007 37 H 6.627179 9.741463 9.759454 4.971497 7.439481 38 H 4.588163 11.771710 11.254486 6.884064 8.488869 39 H 2.671707 14.061522 13.147395 9.059958 9.897085 40 H 2.672989 13.255538 11.202644 8.618618 7.984099 41 H 4.603759 10.770570 8.884718 6.262386 6.127570 42 H 11.043853 5.193271 2.569259 4.791074 6.209950 43 H 11.286499 4.795488 3.539419 4.764884 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604193 2.256722 0.000000 39 H 8.317341 4.704448 2.463047 0.000000 40 H 6.537923 6.330778 4.956913 4.297225 0.000000 41 H 4.120628 4.780244 4.292873 4.957262 2.486895 42 H 2.494097 7.490629 8.827308 10.679404 8.919861 43 H 3.224979 6.962233 8.494012 10.543559 9.465090 41 42 43 41 H 0.000000 42 H 6.569514 0.000000 43 H 7.089999 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344990729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000013 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2462. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2123 408. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2462. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3009 2934. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001866 -0.000000443 0.000000120 2 9 -0.000000607 -0.000002772 0.000000400 3 9 -0.000001983 0.000001240 -0.000000307 4 8 0.000001312 0.000000651 -0.000000020 5 1 0.000001405 0.000000775 -0.000000041 6 7 -0.000000553 0.000002283 -0.000000387 7 7 0.000000760 0.000001648 -0.000000150 8 7 -0.000000089 0.000002117 -0.000000343 9 7 0.000000253 -0.000000041 0.000000028 10 7 -0.000000384 -0.000001650 0.000000208 11 6 0.000000393 0.000001750 -0.000000274 12 6 -0.000000816 0.000002443 -0.000000368 13 6 0.000000051 0.000002120 -0.000000355 14 6 0.000000335 0.000001010 -0.000000131 15 6 -0.000000580 0.000000057 -0.000000020 16 6 -0.000000272 -0.000000985 0.000000115 17 6 -0.000001074 -0.000001709 0.000000190 18 6 -0.000002102 -0.000001641 0.000000147 19 6 -0.000002505 -0.000000541 -0.000000054 20 6 -0.000001728 0.000000329 -0.000000126 21 6 -0.000000116 0.000000659 -0.000000111 22 6 0.000000562 0.000000087 0.000000048 23 6 0.000001869 -0.000000902 0.000000222 24 6 0.000000978 -0.000000566 0.000000111 25 6 0.000000679 -0.000000816 0.000000148 26 6 0.000001433 -0.000001280 0.000000345 27 6 0.000001204 -0.000001365 0.000000333 28 6 0.000000125 -0.000001261 0.000000178 29 6 -0.000000713 -0.000000847 0.000000154 30 6 -0.000000388 -0.000000516 0.000000098 31 6 -0.000000148 -0.000001494 0.000000124 32 1 0.000000851 0.000001455 -0.000000180 33 1 -0.000001556 0.000002863 -0.000000523 34 1 0.000000615 -0.000001223 0.000000219 35 1 -0.000002565 -0.000002242 0.000000192 36 1 -0.000000669 0.000001218 -0.000000218 37 1 0.000002553 -0.000001352 0.000000350 38 1 0.000002284 -0.000001471 0.000000330 39 1 0.000001795 -0.000001824 0.000000354 40 1 -0.000001476 -0.000000626 -0.000000007 41 1 -0.000000967 -0.000000231 -0.000000036 42 1 -0.000000729 0.000002434 -0.000000402 43 1 0.000000698 0.000002659 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002863 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000030 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 78 133 DE= 3.46D-11 DEPred=-6.97D-12 R=-4.96D+00 Trust test=-4.96D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00124 0.00276 0.00414 0.00850 0.01051 Eigenvalues --- 0.01340 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02004 0.02080 0.02098 Eigenvalues --- 0.02127 0.02148 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03670 0.04558 0.05169 0.05781 Eigenvalues --- 0.05803 0.06123 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08912 0.09229 0.10397 0.12299 Eigenvalues --- 0.13353 0.14388 0.15308 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16209 0.17256 0.18312 0.20428 0.21602 Eigenvalues --- 0.22002 0.22316 0.22635 0.22964 0.23750 Eigenvalues --- 0.23828 0.24271 0.24525 0.24680 0.25023 Eigenvalues --- 0.25155 0.25707 0.25960 0.27350 0.28768 Eigenvalues --- 0.29199 0.29869 0.30644 0.31477 0.32640 Eigenvalues --- 0.33285 0.33494 0.34275 0.34650 0.34906 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35914 0.35924 Eigenvalues --- 0.36092 0.36820 0.37799 0.40040 0.42339 Eigenvalues --- 0.42493 0.42669 0.45754 0.46101 0.46130 Eigenvalues --- 0.46714 0.47920 0.48569 0.48983 0.49598 Eigenvalues --- 0.51027 0.51627 0.52108 0.52415 0.53861 Eigenvalues --- 0.55105 0.55937 0.57046 0.59536 0.61158 Eigenvalues --- 0.64384 0.67388 1.29753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.13782591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50702 0.49298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 0.00000 -0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 -0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 -0.00000 0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 0.00000 2.06702 R21 2.93485 0.00000 -0.00000 0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 -0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 -0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 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0.01859 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 -0.00000 0.00000 -3.12368 D93 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 0.00000 -0.00000 3.12749 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.260683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578327 5.333675 7.261300 2 9 0 -1.127520 7.968436 3.817406 3 9 0 3.875566 9.622284 3.827612 4 8 0 3.099158 5.642122 4.899181 5 1 0 3.278964 5.389135 3.971800 6 7 0 5.299215 7.394287 0.962003 7 7 0 4.424377 5.993432 2.492944 8 7 0 4.969131 7.070871 3.098484 9 7 0 2.035434 7.549768 8.474667 10 7 0 -0.329099 9.373857 15.482048 11 6 0 4.644352 6.235765 1.212882 12 6 0 5.481510 7.894434 2.169879 13 6 0 4.924532 7.192410 4.546628 14 6 0 3.516941 6.947941 5.055011 15 6 0 2.405361 8.022703 4.909234 16 6 0 1.045691 7.535065 4.562277 17 6 0 0.101540 8.395010 4.137210 18 6 0 0.338419 9.827043 4.264429 19 6 0 1.627509 10.192305 4.201378 20 6 0 2.655276 9.363440 4.345391 21 6 0 3.040037 7.600905 6.286246 22 6 0 2.257434 6.937835 7.349620 23 6 0 0.953182 5.546241 8.843938 24 6 0 1.296778 6.773815 9.340235 25 6 0 0.946970 7.315624 10.666764 26 6 0 0.339264 6.516347 11.643373 27 6 0 0.007389 7.041422 12.882005 28 6 0 0.286489 8.384018 13.162366 29 6 0 0.898696 9.190797 12.197741 30 6 0 1.225275 8.656060 10.960521 31 6 0 -0.054507 8.932874 14.447544 32 1 0 4.320350 5.552480 0.441561 33 1 0 5.958820 8.830802 2.419597 34 1 0 0.815539 6.482147 4.667151 35 1 0 -0.478159 10.461975 4.602255 36 1 0 3.661856 8.394642 6.688462 37 1 0 0.371227 4.765997 9.311847 38 1 0 0.130262 5.471109 11.442001 39 1 0 -0.461945 6.420101 13.636381 40 1 0 1.113158 10.229588 12.422708 41 1 0 1.699583 9.270380 10.204449 42 1 0 5.293341 8.179801 4.814264 43 1 0 5.569275 6.427060 4.988208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954804 5.269363 0.000000 4 O 2.826247 4.944368 4.194372 0.000000 5 H 3.703519 5.108202 4.277415 0.977941 0.000000 6 N 7.600807 7.055911 3.899033 4.838564 4.142575 7 N 5.592181 6.039735 3.905266 2.769404 1.965747 8 N 5.643088 6.204162 2.870056 2.963213 2.539209 9 N 2.567542 5.645320 5.410779 4.189835 5.146893 10 N 9.356390 11.776101 12.392207 11.733535 12.703619 11 C 6.840880 6.565074 4.346994 4.040896 3.192601 12 C 6.907596 6.811688 2.883158 4.265864 3.791392 13 C 4.692699 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964327 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928762 16 C 3.523427 2.337839 3.592271 2.813087 3.152965 17 C 4.616558 1.339712 3.980619 4.140616 4.377062 18 C 5.541566 2.408988 3.569895 5.053528 5.331741 19 C 5.742110 3.561350 2.349125 4.832892 5.084334 20 C 5.089336 4.066245 1.350631 3.788392 4.040255 21 C 2.868389 4.857858 3.290739 2.400890 3.210245 22 C 1.744223 4.999658 4.714781 2.896898 3.853785 23 C 1.714856 5.955029 7.093517 4.491715 5.401080 24 C 2.544650 6.148657 6.719594 4.924659 5.887826 25 C 3.990478 7.186333 7.789182 6.379462 7.346570 26 C 4.704950 8.093564 9.123508 7.339306 8.292495 27 C 6.080836 9.182283 10.178687 8.674246 9.634573 28 C 6.767275 9.460465 10.077321 9.149279 10.118830 29 C 6.301407 8.708026 8.894211 8.408573 9.369333 30 C 4.984689 7.551991 7.670465 7.023895 7.983274 31 C 8.201371 10.727597 11.344766 10.580448 11.550382 32 H 7.353598 6.849267 5.312860 4.622740 3.684258 33 H 7.406801 7.274184 2.636076 4.949109 4.629907 34 H 2.937761 2.589710 4.464197 2.444258 2.783281 35 H 6.131811 2.693584 4.501120 6.009687 6.344064 36 H 3.746832 5.600244 3.120455 3.330844 4.069389 37 H 2.446241 6.533815 8.120391 5.261257 6.112229 38 H 4.426516 8.121152 9.446612 7.186938 8.107093 39 H 6.781202 9.962560 11.192852 9.467068 10.414481 40 H 7.129269 9.175220 9.048502 9.032856 9.976900 41 H 4.916754 7.105061 6.747058 6.577912 7.510287 42 H 5.281074 6.501219 2.250405 3.355811 3.543343 43 H 4.721239 6.970916 3.798038 2.593363 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143229 0.000000 10 N 15.698035 14.238666 13.664832 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430086 1.453920 4.889180 12.326506 14 C 4.486473 2.880749 2.439665 3.775063 11.375420 15 C 4.934564 3.746041 3.279896 3.615636 11.003967 16 C 5.574428 4.251387 4.213258 4.035666 11.158521 17 C 6.172455 5.211344 5.150315 4.823683 11.395128 18 C 6.436910 5.876205 5.513566 5.078577 11.246596 19 C 5.639492 5.326514 4.703846 5.040873 11.478314 20 C 4.723905 4.232993 3.487775 4.552420 11.529602 21 C 5.787412 4.346205 3.763531 2.408533 9.952749 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188480 7.251502 7.173742 2.306892 7.769131 24 C 9.305872 7.568109 7.248026 1.377289 6.864806 25 C 10.636287 8.980639 8.574179 2.458631 5.389957 26 C 11.809469 10.034537 9.734387 3.739739 4.831925 27 C 13.046623 11.337577 10.969824 4.878115 3.509088 28 C 13.227087 11.690747 11.177353 5.072406 2.596085 29 C 12.199746 10.809100 10.191124 4.224503 3.511077 30 C 10.870116 9.435238 8.851041 2.838964 4.834823 31 C 14.590729 13.100121 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199893 33 H 2.150171 3.226541 2.130195 7.327884 14.507255 34 H 5.887569 4.241431 4.478799 4.138253 11.253185 35 H 7.485999 6.960742 6.590439 5.458450 10.935087 36 H 6.039369 4.893834 4.043424 2.559217 9.706376 37 H 10.045540 8.026958 8.065919 3.349602 7.732671 38 H 11.842595 9.939711 9.776921 4.093357 5.635994 39 H 13.956356 12.175154 11.872968 5.844343 3.485513 40 H 12.526362 11.292006 10.572945 4.859944 3.488831 41 H 10.094547 8.810800 8.125424 2.462813 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117723 43 H 4.149553 2.779418 2.084640 5.089587 12.393349 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676457 4.121069 2.677142 1.553053 0.000000 16 C 5.084977 5.052643 3.893977 2.587388 1.485555 17 C 5.818176 5.750221 4.987497 3.821170 2.458094 18 C 6.383595 5.879924 5.296542 4.360878 2.818451 19 C 5.804021 4.925497 4.470898 3.850265 2.411076 20 C 4.852977 3.857256 3.146965 2.660951 1.475788 21 C 5.493310 4.794937 2.597009 1.473003 1.573814 22 C 6.621921 6.175715 3.877497 2.617573 2.674753 23 C 8.504892 8.400168 6.078516 4.784724 4.870686 24 C 8.806227 8.377457 6.026151 4.829347 4.735235 25 C 10.208458 9.648530 7.300153 6.183179 5.981306 26 C 11.287500 10.866872 8.476174 7.327374 7.203228 27 C 12.582486 12.059986 9.678822 8.578317 8.383213 28 C 12.899462 12.168102 9.857094 8.844622 8.528444 29 C 11.976196 11.101385 8.873580 7.931216 7.533712 30 C 10.609637 9.796480 7.547503 6.560828 6.197728 31 C 14.300698 13.508031 11.218207 10.242796 9.892356 32 H 1.080182 3.133707 4.461612 4.886379 5.452457 33 H 3.149318 1.080264 2.877211 4.056272 4.413432 34 H 5.162605 5.477427 4.171669 2.768570 2.226983 35 H 7.455791 6.930106 6.315237 5.339874 3.789324 36 H 5.967246 4.896830 2.761732 2.186802 2.209699 37 H 9.274323 9.322543 7.023345 5.725124 5.841818 38 H 11.206989 10.976366 8.572868 7.378636 7.373178 39 H 13.433227 12.999192 10.594065 9.473651 9.324853 40 H 12.412902 11.386656 9.261946 8.416076 7.936776 41 H 9.936238 8.986129 6.835875 5.934073 5.485811 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891679 3.178659 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358594 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042546 3.613484 2.649809 22 C 3.097464 4.134104 4.642041 4.571631 3.881653 23 C 4.721927 5.567232 6.298817 6.602574 6.140444 24 C 4.844732 5.579278 6.000371 6.180883 5.787931 25 C 6.109227 6.671949 6.904162 7.109124 6.860876 26 C 7.188793 7.741342 8.087615 8.399734 8.168867 27 C 8.398787 8.849435 9.062664 9.375827 9.234546 28 C 8.675173 9.027057 9.014338 9.239455 9.182018 29 C 7.814305 8.138851 7.978480 8.091724 8.048278 30 C 6.498185 6.920152 6.855316 6.943188 6.804796 31 C 10.044043 10.325533 10.229846 10.459410 10.468133 32 H 5.624441 6.287778 6.981546 6.551000 5.704014 33 H 5.514422 6.119464 5.998734 4.877365 3.860801 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355794 3.681813 2.727957 37 H 5.539048 6.326084 7.147844 7.559097 7.142762 38 H 7.240754 7.868291 8.398513 8.772574 8.478668 39 H 9.265823 9.718644 10.004065 10.373747 10.232439 40 H 8.309715 8.546258 8.204862 8.237488 8.268699 41 H 5.939107 6.334935 6.119352 6.073879 5.937219 42 H 4.303685 5.240183 5.250426 4.226597 2.929202 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096659 4.721583 3.025697 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778660 2.421836 28 C 7.448243 6.305877 5.210209 4.268737 2.793874 29 C 6.485281 5.516003 4.953156 3.763723 2.421258 30 C 5.124019 4.129923 3.771596 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232346 32 H 6.324206 7.341397 9.051950 9.477344 10.910689 33 H 4.998291 6.448930 8.781623 8.594246 9.768836 34 H 2.970098 3.079343 4.282571 4.706844 6.058656 35 H 4.837278 5.239375 6.648688 6.261101 6.979168 36 H 1.085567 2.128806 4.482898 3.905455 4.935764 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291632 4.839807 2.726312 2.734085 2.161074 39 H 8.226948 6.869239 5.072843 4.655651 3.406704 40 H 6.948309 6.154773 5.896349 4.634406 3.406192 41 H 4.465006 3.728540 4.034516 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199495 7.340947 43 H 3.075688 4.099444 6.078717 6.108568 7.375719 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927224 13.250782 13.642160 12.773129 11.395624 33 H 11.046002 12.168952 12.156563 11.015741 9.766492 34 H 6.992545 8.273434 8.721564 8.003342 6.670854 35 H 8.112553 8.971633 8.841837 7.823236 6.825729 36 H 6.254499 7.317534 7.301003 6.214585 4.925014 37 H 2.915606 4.249231 5.284292 5.308997 4.310465 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599226 9.712139 9.736584 8.651633 7.385964 43 H 8.464762 9.675951 9.927455 9.023852 7.714098 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120234 5.568087 6.084491 0.000000 35 H 9.972329 8.027466 6.989952 4.185319 0.000000 36 H 8.620000 6.894583 4.867184 3.980560 5.076007 37 H 6.627178 9.741463 9.759454 4.971497 7.439481 38 H 4.588163 11.771710 11.254484 6.884068 8.488878 39 H 2.671707 14.061522 13.147393 9.059962 9.897093 40 H 2.672989 13.255538 11.202645 8.618616 7.984095 41 H 4.603759 10.770570 8.884720 6.262383 6.127564 42 H 11.043852 5.193271 2.569259 4.791074 6.209950 43 H 11.286499 4.795488 3.539419 4.764884 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604191 2.256724 0.000000 39 H 8.317339 4.704448 2.463047 0.000000 40 H 6.537925 6.330777 4.956913 4.297225 0.000000 41 H 4.120631 4.780243 4.292873 4.957262 2.486895 42 H 2.494097 7.490629 8.827304 10.679402 8.919864 43 H 3.224979 6.962233 8.494006 10.543555 9.465092 41 42 43 41 H 0.000000 42 H 6.569517 0.000000 43 H 7.090003 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344975627 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000006 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3232 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1192 250. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 2 cycles NFock= 2 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 0.000001873 -0.000000453 0.000000133 2 9 -0.000000550 -0.000002759 0.000000423 3 9 -0.000001952 0.000001246 -0.000000316 4 8 0.000001310 0.000000649 -0.000000017 5 1 0.000001406 0.000000781 -0.000000049 6 7 -0.000000556 0.000002284 -0.000000382 7 7 0.000000767 0.000001673 -0.000000135 8 7 -0.000000055 0.000002134 -0.000000351 9 7 0.000000235 -0.000000052 -0.000000020 10 7 -0.000000388 -0.000001651 0.000000178 11 6 0.000000385 0.000001733 -0.000000313 12 6 -0.000000838 0.000002429 -0.000000330 13 6 0.000000063 0.000002114 -0.000000391 14 6 0.000000348 0.000000972 -0.000000141 15 6 -0.000000536 0.000000053 0.000000018 16 6 -0.000000324 -0.000000989 0.000000086 17 6 -0.000001130 -0.000001669 0.000000157 18 6 -0.000002082 -0.000001650 0.000000160 19 6 -0.000002542 -0.000000586 -0.000000034 20 6 -0.000001758 0.000000390 -0.000000157 21 6 -0.000000122 0.000000666 -0.000000088 22 6 0.000000557 0.000000109 0.000000079 23 6 0.000001868 -0.000000928 0.000000228 24 6 0.000000995 -0.000000542 0.000000094 25 6 0.000000692 -0.000000811 0.000000129 26 6 0.000001388 -0.000001287 0.000000370 27 6 0.000001177 -0.000001349 0.000000333 28 6 0.000000131 -0.000001265 0.000000152 29 6 -0.000000692 -0.000000861 0.000000174 30 6 -0.000000354 -0.000000495 0.000000121 31 6 -0.000000148 -0.000001488 0.000000171 32 1 0.000000846 0.000001450 -0.000000187 33 1 -0.000001554 0.000002858 -0.000000526 34 1 0.000000618 -0.000001243 0.000000221 35 1 -0.000002555 -0.000002253 0.000000192 36 1 -0.000000662 0.000001224 -0.000000217 37 1 0.000002547 -0.000001368 0.000000359 38 1 0.000002255 -0.000001474 0.000000316 39 1 0.000001769 -0.000001817 0.000000338 40 1 -0.000001453 -0.000000636 -0.000000001 41 1 -0.000000943 -0.000000240 -0.000000030 42 1 -0.000000732 0.000002441 -0.000000397 43 1 0.000000693 0.000002661 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002858 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000029 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 78 134 DE= -2.32D-11 DEPred=-3.26D-12 R= 7.11D+00 Trust test= 7.11D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00126 0.00276 0.00412 0.00850 0.01051 Eigenvalues --- 0.01339 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02005 0.02080 0.02098 Eigenvalues --- 0.02127 0.02148 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03669 0.04553 0.05170 0.05781 Eigenvalues --- 0.05803 0.06119 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08911 0.09229 0.10394 0.12299 Eigenvalues --- 0.13353 0.14383 0.15308 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16208 0.17255 0.18310 0.20430 0.21601 Eigenvalues --- 0.22002 0.22315 0.22635 0.22964 0.23751 Eigenvalues --- 0.23828 0.24271 0.24525 0.24680 0.25023 Eigenvalues --- 0.25155 0.25704 0.25959 0.27346 0.28765 Eigenvalues --- 0.29199 0.29869 0.30643 0.31473 0.32637 Eigenvalues --- 0.33284 0.33493 0.34275 0.34650 0.34906 Eigenvalues --- 0.35129 0.35228 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35914 0.35924 Eigenvalues --- 0.36092 0.36821 0.37792 0.40036 0.42337 Eigenvalues --- 0.42492 0.42668 0.45753 0.46099 0.46130 Eigenvalues --- 0.46712 0.47920 0.48569 0.48978 0.49598 Eigenvalues --- 0.51026 0.51624 0.52105 0.52413 0.53860 Eigenvalues --- 0.55105 0.55937 0.57041 0.59536 0.61152 Eigenvalues --- 0.64384 0.67380 1.29752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-7.69323034D-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= 1.26307560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 0.00000 0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 -0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58507 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27737 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 -0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 -0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 -0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 -0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A26 2.03739 0.00000 0.00000 0.00000 0.00000 2.03739 A27 2.14523 0.00000 0.00000 0.00000 0.00000 2.14523 A28 1.94333 -0.00000 0.00000 -0.00000 -0.00000 1.94333 A29 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10538 -0.00000 0.00000 0.00000 0.00000 2.10538 A31 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 -0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 -0.00000 0.00000 -0.00000 -0.00000 2.11237 A35 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A36 2.07867 -0.00000 0.00000 -0.00000 -0.00000 2.07867 A37 2.00400 0.00000 0.00000 -0.00000 -0.00000 2.00400 A38 2.06984 -0.00000 0.00000 0.00000 0.00000 2.06984 A39 2.18573 -0.00000 0.00000 0.00000 0.00000 2.18573 A40 2.17565 0.00000 0.00000 0.00000 0.00000 2.17565 A41 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 A42 2.13883 0.00000 0.00000 0.00000 0.00000 2.13883 A43 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A44 2.18236 0.00000 0.00000 0.00000 0.00000 2.18236 A45 2.03573 -0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 -0.00000 -0.00000 2.13696 A47 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A49 1.99360 0.00000 0.00000 0.00000 0.00000 1.99360 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A52 1.93317 -0.00000 0.00000 0.00000 0.00000 1.93317 A53 2.10219 0.00000 0.00000 -0.00000 -0.00000 2.10218 A54 2.24781 0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 -0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A57 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 -0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 -0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 -0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A70 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A76 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A77 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 D1 0.01120 0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 -0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12432 -0.00000 0.00000 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-0.00000 -0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71971 -0.00000 0.00000 -0.00000 -0.00000 2.71970 D74 -0.25449 -0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 -0.00000 0.00000 0.00000 0.00000 -0.14572 D76 2.98317 0.00000 0.00000 0.00000 0.00000 2.98317 D77 1.17053 -0.00000 0.00000 0.00000 0.00000 1.17053 D78 -1.98377 0.00000 0.00000 0.00000 0.00000 -1.98377 D79 -2.75770 -0.00000 0.00000 0.00000 0.00000 -2.75770 D80 0.37119 -0.00000 0.00000 0.00000 0.00000 0.37119 D81 0.01200 -0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12439 0.00000 0.00000 -0.00000 -0.00000 -3.12439 D84 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D85 -3.00628 -0.00000 0.00000 -0.00002 -0.00002 -3.00631 D86 0.13599 -0.00000 0.00000 -0.00002 -0.00002 0.13597 D87 0.14402 -0.00000 0.00000 -0.00002 -0.00002 0.14400 D88 -2.99689 -0.00000 0.00000 -0.00002 -0.00002 -2.99691 D89 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01859 0.00000 0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12368 -0.00000 0.00000 -0.00000 -0.00000 -3.12368 D93 3.13488 -0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 -0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12749 0.00000 0.00000 0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 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 0.000013 0.000004 NO Predicted change in Energy=-2.031537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578339 5.333669 7.261304 2 9 0 -1.127522 7.968426 3.817417 3 9 0 3.875560 9.622285 3.827610 4 8 0 3.099164 5.642121 4.899181 5 1 0 3.278968 5.389134 3.971799 6 7 0 5.299210 7.394294 0.961999 7 7 0 4.424376 5.993437 2.492941 8 7 0 4.969130 7.070875 3.098480 9 7 0 2.035437 7.549766 8.474667 10 7 0 -0.329108 9.373866 15.482040 11 6 0 4.644348 6.235772 1.212878 12 6 0 5.481506 7.894440 2.169875 13 6 0 4.924534 7.192413 4.546625 14 6 0 3.516945 6.947940 5.055011 15 6 0 2.405362 8.022700 4.909236 16 6 0 1.045692 7.535058 4.562282 17 6 0 0.101538 8.395003 4.137218 18 6 0 0.338414 9.827035 4.264439 19 6 0 1.627503 10.192300 4.201384 20 6 0 2.655273 9.363437 4.345393 21 6 0 3.040042 7.600902 6.286246 22 6 0 2.257441 6.937832 7.349621 23 6 0 0.953193 5.546236 8.843941 24 6 0 1.296783 6.773812 9.340236 25 6 0 0.946972 7.315624 10.666763 26 6 0 0.339244 6.516354 11.643365 27 6 0 0.007366 7.041432 12.881995 28 6 0 0.286485 8.384022 13.162362 29 6 0 0.898714 9.190793 12.197744 30 6 0 1.225295 8.656055 10.960527 31 6 0 -0.054513 8.932881 14.447538 32 1 0 4.320345 5.552487 0.441557 33 1 0 5.958817 8.830808 2.419594 34 1 0 0.815542 6.482140 4.667155 35 1 0 -0.478165 10.461965 4.602268 36 1 0 3.661859 8.394641 6.688462 37 1 0 0.371241 4.765990 9.311852 38 1 0 0.130224 5.471121 11.441988 39 1 0 -0.461986 6.420117 13.636365 40 1 0 1.113191 10.229580 12.422715 41 1 0 1.699620 9.270368 10.204460 42 1 0 5.293341 8.179805 4.814260 43 1 0 5.569279 6.427065 4.988203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954805 5.269363 0.000000 4 O 2.826247 4.944369 4.194373 0.000000 5 H 3.703519 5.108202 4.277415 0.977941 0.000000 6 N 7.600808 7.055914 3.899031 4.838565 4.142576 7 N 5.592182 6.039734 3.905263 2.769404 1.965747 8 N 5.643089 6.204162 2.870055 2.963214 2.539210 9 N 2.567542 5.645313 5.410779 4.189836 5.146894 10 N 9.356391 11.776084 12.392203 11.733537 12.703620 11 C 6.840881 6.565074 4.346991 4.040897 3.192602 12 C 6.907598 6.811690 2.883158 4.265865 3.791393 13 C 4.692699 6.145024 2.742554 2.420677 2.508012 14 C 3.351386 4.913665 2.964328 1.379851 1.913075 15 C 3.667025 3.698146 2.426947 2.479641 2.928761 16 C 3.523428 2.337839 3.592271 2.813087 3.152964 17 C 4.616559 1.339712 3.980619 4.140617 4.377062 18 C 5.541566 2.408988 3.569895 5.053529 5.331741 19 C 5.742109 3.561349 2.349125 4.832892 5.084334 20 C 5.089337 4.066245 1.350631 3.788393 4.040254 21 C 2.868389 4.857857 3.290740 2.400890 3.210245 22 C 1.744223 4.999656 4.714781 2.896899 3.853786 23 C 1.714856 5.955024 7.093517 4.491717 5.401081 24 C 2.544650 6.148649 6.719594 4.924660 5.887827 25 C 3.990479 7.186321 7.789180 6.379463 7.346571 26 C 4.704951 8.093539 9.123507 7.339310 8.292498 27 C 6.080837 9.182258 10.178684 8.674250 9.634576 28 C 6.767276 9.460450 10.077318 9.149281 10.118831 29 C 6.301408 8.708025 8.894209 8.408572 9.369333 30 C 4.984690 7.551993 7.670463 7.023895 7.983273 31 C 8.201371 10.727580 11.344762 10.580449 11.550383 32 H 7.353599 6.849266 5.312857 4.622740 3.684258 33 H 7.406802 7.274188 2.636077 4.949111 4.629908 34 H 2.937763 2.589710 4.464197 2.444258 2.783280 35 H 6.131810 2.693584 4.501120 6.009687 6.344064 36 H 3.746832 5.600243 3.120457 3.330844 4.069389 37 H 2.446240 6.533812 8.120392 5.261258 6.112229 38 H 4.426517 8.121117 9.446611 7.186945 8.107098 39 H 6.781202 9.962527 11.192849 9.467072 10.414485 40 H 7.129269 9.175226 9.048499 9.032854 9.976898 41 H 4.916755 7.105075 6.747057 6.577909 7.510285 42 H 5.281074 6.501219 2.250406 3.355811 3.543343 43 H 4.721240 6.970917 3.798038 2.593363 2.712177 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143230 0.000000 10 N 15.698033 14.238666 13.664833 7.617197 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433467 12 C 1.319978 2.199025 1.342794 7.193372 14.600195 13 C 3.609803 2.430086 1.453920 4.889181 12.326508 14 C 4.486473 2.880748 2.439665 3.775064 11.375420 15 C 4.934564 3.746039 3.279895 3.615634 11.003961 16 C 5.574429 4.251385 4.213258 4.035662 11.158513 17 C 6.172457 5.211343 5.150315 4.823677 11.395114 18 C 6.436912 5.876204 5.513566 5.078569 11.246578 19 C 5.639493 5.326513 4.703846 5.040867 11.478299 20 C 4.723905 4.232991 3.487774 4.552417 11.529594 21 C 5.787412 4.346205 3.763531 2.408533 9.952748 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188481 7.251503 7.173744 2.306892 7.769132 24 C 9.305873 7.568109 7.248027 1.377289 6.864806 25 C 10.636287 8.980640 8.574180 2.458631 5.389957 26 C 11.809472 10.034541 9.734393 3.739741 4.831925 27 C 13.046625 11.337580 10.969828 4.878116 3.509088 28 C 13.227086 11.690748 11.177353 5.072406 2.596084 29 C 12.199743 10.809098 10.191121 4.224502 3.511077 30 C 10.870114 9.435235 8.851038 2.838962 4.834822 31 C 14.590728 13.100121 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199892 33 H 2.150171 3.226541 2.130195 7.327884 14.507254 34 H 5.887570 4.241429 4.478799 4.138250 11.253179 35 H 7.486001 6.960741 6.590439 5.458440 10.935063 36 H 6.039369 4.893834 4.043424 2.559217 9.706376 37 H 10.045541 8.026959 8.065920 3.349602 7.732673 38 H 11.842600 9.939719 9.776930 4.093360 5.635994 39 H 13.956359 12.175159 11.872975 5.844344 3.485513 40 H 12.526357 11.292001 10.572939 4.859942 3.488831 41 H 10.094542 8.810794 8.125418 2.462809 5.655025 42 H 3.931536 3.305122 2.068511 4.940593 12.117724 43 H 4.149553 2.779419 2.084640 5.089590 12.393354 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676455 4.121069 2.677142 1.553053 0.000000 16 C 5.084976 5.052644 3.893978 2.587388 1.485555 17 C 5.818176 5.750223 4.987497 3.821170 2.458094 18 C 6.383594 5.879926 5.296542 4.360878 2.818451 19 C 5.804020 4.925499 4.470898 3.850265 2.411076 20 C 4.852975 3.857257 3.146965 2.660952 1.475788 21 C 5.493310 4.794938 2.597009 1.473003 1.573813 22 C 6.621921 6.175716 3.877497 2.617573 2.674752 23 C 8.504893 8.400169 6.078518 4.784725 4.870685 24 C 8.806227 8.377458 6.026153 4.829347 4.735233 25 C 10.208458 9.648530 7.300156 6.183180 5.981302 26 C 11.287503 10.866876 8.476182 7.327378 7.203223 27 C 12.582487 12.059990 9.678829 8.578319 8.383207 28 C 12.899462 12.168102 9.857096 8.844622 8.528439 29 C 11.976194 11.101382 8.873578 7.931215 7.533710 30 C 10.609635 9.796476 7.547500 6.560826 6.197727 31 C 14.300697 13.508030 11.218209 10.242796 9.892351 32 H 1.080182 3.133708 4.461612 4.886379 5.452455 33 H 3.149318 1.080264 2.877211 4.056273 4.413434 34 H 5.162605 5.477428 4.171669 2.768570 2.226983 35 H 7.455791 6.930108 6.315237 5.339873 3.789323 36 H 5.967245 4.896830 2.761732 2.186802 2.209699 37 H 9.274324 9.322545 7.023346 5.725125 5.841817 38 H 11.206994 10.976374 8.572881 7.378642 7.373172 39 H 13.433230 12.999197 10.594075 9.473655 9.324845 40 H 12.412898 11.386650 9.261940 8.416072 7.936775 41 H 9.936234 8.986122 6.835866 5.934068 5.485813 42 H 4.143720 2.666386 1.087470 2.175094 2.893807 43 H 3.891680 3.178658 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364173 1.328180 0.000000 21 C 2.637009 3.726087 4.042545 3.613483 2.649809 22 C 3.097462 4.134102 4.642037 4.571628 3.881652 23 C 4.721925 5.567228 6.298812 6.602571 6.140443 24 C 4.844728 5.579271 6.000363 6.180876 5.787928 25 C 6.109221 6.671939 6.904150 7.109115 6.860871 26 C 7.188780 7.741322 8.087593 8.399718 8.168860 27 C 8.398774 8.849415 9.062640 9.375810 9.234538 28 C 8.675166 9.027045 9.014322 9.239443 9.182012 29 C 7.814304 8.138848 7.978475 8.091719 8.048275 30 C 6.498186 6.920153 6.855315 6.943186 6.804794 31 C 10.044035 10.325519 10.229829 10.459396 10.468125 32 H 5.624439 6.287777 6.981545 6.550998 5.704012 33 H 5.514424 6.119467 5.998738 4.877368 3.860803 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355792 3.681812 2.727958 37 H 5.539046 6.326081 7.147841 7.559095 7.142761 38 H 7.240737 7.868264 8.398484 8.772555 8.478659 39 H 9.265807 9.718618 10.004036 10.373726 10.232429 40 H 8.309718 8.546261 8.204864 8.237487 8.268697 41 H 5.939115 6.334947 6.119363 6.073884 5.937221 42 H 4.303685 5.240182 5.250426 4.226597 2.929202 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096661 4.721585 3.025697 2.507503 1.400685 27 C 7.281073 5.973335 4.408637 3.778660 2.421837 28 C 7.448242 6.305877 5.210210 4.268738 2.793874 29 C 6.485279 5.516001 4.953157 3.763723 2.421259 30 C 5.124017 4.129922 3.771598 2.484610 1.400184 31 C 8.829332 7.726951 6.624586 5.707198 4.232346 32 H 6.324206 7.341397 9.051951 9.477344 10.910689 33 H 4.998292 6.448931 8.781624 8.594247 9.768837 34 H 2.970098 3.079342 4.282569 4.706841 6.058652 35 H 4.837276 5.239370 6.648681 6.261090 6.979153 36 H 1.085567 2.128806 4.482898 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944127 38 H 6.291636 4.839810 2.726311 2.734086 2.161074 39 H 8.226950 6.869240 5.072843 4.655652 3.406704 40 H 6.948306 6.154771 5.896350 4.634406 3.406192 41 H 4.465002 3.728538 4.034517 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199496 7.340948 43 H 3.075688 4.099446 6.078719 6.108572 7.375724 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398638 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927226 13.250783 13.642159 12.773127 11.395622 33 H 11.046007 12.168955 12.156563 11.015737 9.766489 34 H 6.992534 8.273424 8.721559 8.003342 6.670856 35 H 8.112524 8.971603 8.841817 7.823230 6.825726 36 H 6.254503 7.317537 7.301003 6.214582 4.925010 37 H 2.915605 4.249231 5.284294 5.309000 4.310469 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150181 1.084158 2.154487 3.405551 3.873815 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599234 9.712145 9.736586 8.651628 7.385959 43 H 8.464776 9.675964 9.927460 9.023850 7.714094 31 32 33 34 35 31 C 0.000000 32 H 15.057687 0.000000 33 H 13.447750 4.164686 0.000000 34 H 10.120228 5.568086 6.084492 0.000000 35 H 9.972307 8.027465 6.989955 4.185319 0.000000 36 H 8.619999 6.894582 4.867185 3.980560 5.076005 37 H 6.627180 9.741464 9.759455 4.971497 7.439475 38 H 4.588163 11.771713 11.254492 6.884053 8.488841 39 H 2.671707 14.061524 13.147399 9.059948 9.897055 40 H 2.672988 13.255535 11.202638 8.618620 7.984097 41 H 4.603758 10.770567 8.884712 6.262392 6.127577 42 H 11.043853 5.193271 2.569259 4.791073 6.209949 43 H 11.286504 4.795489 3.539417 4.764884 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604198 2.256719 0.000000 39 H 8.317344 4.704447 2.463046 0.000000 40 H 6.537919 6.330780 4.956913 4.297224 0.000000 41 H 4.120622 4.780247 4.292874 4.957262 2.486895 42 H 2.494096 7.490629 8.827317 10.679411 8.919855 43 H 3.224979 6.962234 8.494027 10.543572 9.465085 41 42 43 41 H 0.000000 42 H 6.569505 0.000000 43 H 7.089991 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253062 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4347053619 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000022 -0.000016 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1930 36. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2498 1725. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001855 -0.000000391 0.000000174 2 9 -0.000000852 -0.000002827 0.000000324 3 9 -0.000002131 0.000001244 -0.000000242 4 8 0.000001335 0.000000702 -0.000000021 5 1 0.000001414 0.000000753 -0.000000059 6 7 -0.000000622 0.000002260 -0.000000369 7 7 0.000000724 0.000001603 -0.000000266 8 7 -0.000000107 0.000002062 -0.000000294 9 7 0.000000283 -0.000000046 0.000000065 10 7 -0.000000395 -0.000001627 0.000000281 11 6 0.000000444 0.000001740 -0.000000168 12 6 -0.000000742 0.000002490 -0.000000466 13 6 -0.000000019 0.000002150 -0.000000249 14 6 0.000000254 0.000001107 -0.000000093 15 6 -0.000000709 0.000000139 -0.000000185 16 6 -0.000000117 -0.000001008 0.000000209 17 6 -0.000000831 -0.000001906 0.000000310 18 6 -0.000002209 -0.000001605 0.000000058 19 6 -0.000002221 -0.000000410 -0.000000080 20 6 -0.000001676 0.000000110 -0.000000088 21 6 -0.000000064 0.000000675 -0.000000116 22 6 0.000000609 0.000000064 -0.000000074 23 6 0.000001869 -0.000000850 0.000000251 24 6 0.000000890 -0.000000666 0.000000181 25 6 0.000000643 -0.000000838 0.000000215 26 6 0.000001533 -0.000001258 0.000000205 27 6 0.000001232 -0.000001482 0.000000295 28 6 0.000000096 -0.000001227 0.000000277 29 6 -0.000000702 -0.000000770 0.000000072 30 6 -0.000000435 -0.000000630 0.000000004 31 6 -0.000000144 -0.000001500 0.000000112 32 1 0.000000863 0.000001472 -0.000000171 33 1 -0.000001546 0.000002884 -0.000000515 34 1 0.000000623 -0.000001096 0.000000198 35 1 -0.000002653 -0.000002167 0.000000220 36 1 -0.000000701 0.000001175 -0.000000230 37 1 0.000002578 -0.000001307 0.000000330 38 1 0.000002325 -0.000001438 0.000000360 39 1 0.000001813 -0.000001849 0.000000400 40 1 -0.000001501 -0.000000580 -0.000000004 41 1 -0.000001000 -0.000000211 -0.000000043 42 1 -0.000000728 0.000002410 -0.000000415 43 1 0.000000722 0.000002650 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002884 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 0.000000405 RMS 0.000000079 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 78 135 DE= 1.68D-11 DEPred=-2.03D-12 R=-8.28D+00 Trust test=-8.28D+00 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00122 0.00276 0.00415 0.00850 0.01051 Eigenvalues --- 0.01340 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01903 0.01926 0.02004 0.02080 0.02098 Eigenvalues --- 0.02128 0.02147 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02378 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03440 0.03673 0.04564 0.05167 0.05782 Eigenvalues --- 0.05804 0.06130 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08913 0.09229 0.10398 0.12298 Eigenvalues --- 0.13353 0.14396 0.15308 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16209 0.17256 0.18314 0.20426 0.21604 Eigenvalues --- 0.22002 0.22317 0.22635 0.22964 0.23750 Eigenvalues --- 0.23828 0.24271 0.24524 0.24680 0.25024 Eigenvalues --- 0.25155 0.25711 0.25960 0.27356 0.28774 Eigenvalues --- 0.29200 0.29869 0.30646 0.31483 0.32645 Eigenvalues --- 0.33285 0.33494 0.34275 0.34650 0.34907 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35915 0.35924 Eigenvalues --- 0.36093 0.36820 0.37810 0.40047 0.42341 Eigenvalues --- 0.42494 0.42669 0.45754 0.46104 0.46130 Eigenvalues --- 0.46718 0.47920 0.48569 0.48990 0.49598 Eigenvalues --- 0.51030 0.51631 0.52115 0.52417 0.53862 Eigenvalues --- 0.55105 0.55937 0.57053 0.59536 0.61166 Eigenvalues --- 0.64385 0.67399 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.68888878D-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: 0.08336 0.91664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 -0.00000 0.00000 2.53169 R4 2.55232 -0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 -0.00000 0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 0.00000 2.45626 R14 2.60270 0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 -0.00000 0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 -0.00000 0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 -0.00000 0.00000 0.00000 2.78884 R25 2.97408 0.00000 0.00000 -0.00000 0.00000 2.97408 R26 2.54350 0.00000 -0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 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0.01859 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12368 D93 3.13488 0.00000 -0.00000 -0.00000 -0.00000 3.13488 D94 -0.00554 0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 -0.00000 0.00000 -0.00000 3.12749 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.749237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578330 5.333673 7.261301 2 9 0 -1.127520 7.968436 3.817413 3 9 0 3.875566 9.622284 3.827612 4 8 0 3.099159 5.642121 4.899180 5 1 0 3.278964 5.389134 3.971798 6 7 0 5.299213 7.394290 0.962001 7 7 0 4.424375 5.993434 2.492942 8 7 0 4.969130 7.070872 3.098482 9 7 0 2.035436 7.549766 8.474667 10 7 0 -0.329105 9.373862 15.482043 11 6 0 4.644350 6.235768 1.212879 12 6 0 5.481509 7.894435 2.169877 13 6 0 4.924533 7.192409 4.546626 14 6 0 3.516943 6.947939 5.055011 15 6 0 2.405363 8.022701 4.909235 16 6 0 1.045692 7.535063 4.562280 17 6 0 0.101540 8.395010 4.137216 18 6 0 0.338419 9.827042 4.264438 19 6 0 1.627509 10.192304 4.201384 20 6 0 2.655277 9.363439 4.345393 21 6 0 3.040040 7.600902 6.286246 22 6 0 2.257437 6.937833 7.349620 23 6 0 0.953185 5.546239 8.843938 24 6 0 1.296780 6.773813 9.340235 25 6 0 0.946971 7.315624 10.666763 26 6 0 0.339263 6.516348 11.643372 27 6 0 0.007386 7.041424 12.882003 28 6 0 0.286486 8.384020 13.162363 29 6 0 0.898695 9.190797 12.197738 30 6 0 1.225276 8.656060 10.960520 31 6 0 -0.054511 8.932878 14.447540 32 1 0 4.320346 5.552484 0.441557 33 1 0 5.958821 8.830802 2.419596 34 1 0 0.815540 6.482145 4.667152 35 1 0 -0.478158 10.461973 4.602267 36 1 0 3.661859 8.394639 6.688462 37 1 0 0.371230 4.765995 9.311848 38 1 0 0.130259 5.471110 11.442001 39 1 0 -0.461950 6.420105 13.636379 40 1 0 1.113158 10.229589 12.422705 41 1 0 1.699587 9.270378 10.204448 42 1 0 5.293342 8.179801 4.814262 43 1 0 5.569276 6.427059 4.988205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111161 0.000000 3 F 5.954804 5.269363 0.000000 4 O 2.826247 4.944369 4.194373 0.000000 5 H 3.703519 5.108202 4.277415 0.977941 0.000000 6 N 7.600808 7.055914 3.899032 4.838565 4.142576 7 N 5.592182 6.039735 3.905264 2.769404 1.965747 8 N 5.643089 6.204163 2.870055 2.963214 2.539210 9 N 2.567542 5.645316 5.410779 4.189836 5.146894 10 N 9.356390 11.776089 12.392205 11.733536 12.703619 11 C 6.840881 6.565075 4.346992 4.040897 3.192602 12 C 6.907598 6.811690 2.883158 4.265865 3.791393 13 C 4.692700 6.145024 2.742554 2.420677 2.508012 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667025 3.698146 2.426947 2.479641 2.928761 16 C 3.523427 2.337839 3.592271 2.813087 3.152964 17 C 4.616557 1.339712 3.980619 4.140617 4.377062 18 C 5.541564 2.408988 3.569895 5.053528 5.331741 19 C 5.742108 3.561349 2.349125 4.832892 5.084334 20 C 5.089336 4.066245 1.350631 3.788393 4.040254 21 C 2.868389 4.857857 3.290740 2.400890 3.210245 22 C 1.744223 4.999657 4.714781 2.896899 3.853786 23 C 1.714856 5.955026 7.093517 4.491716 5.401081 24 C 2.544650 6.148652 6.719594 4.924660 5.887827 25 C 3.990479 7.186326 7.789181 6.379462 7.346571 26 C 4.704951 8.093556 9.123508 7.339307 8.292497 27 C 6.080837 9.182274 10.178686 8.674248 9.634575 28 C 6.767275 9.460455 10.077319 9.149280 10.118831 29 C 6.301407 8.708018 8.894209 8.408573 9.369333 30 C 4.984689 7.551984 7.670463 7.023896 7.983274 31 C 8.201371 10.727585 11.344763 10.580449 11.550382 32 H 7.353599 6.849268 5.312858 4.622741 3.684259 33 H 7.406802 7.274187 2.636077 4.949110 4.629908 34 H 2.937762 2.589710 4.464197 2.444258 2.783280 35 H 6.131808 2.693584 4.501120 6.009687 6.344064 36 H 3.746832 5.600243 3.120456 3.330844 4.069390 37 H 2.446241 6.533811 8.120391 5.261258 6.112230 38 H 4.426517 8.121144 9.446612 7.186941 8.107095 39 H 6.781202 9.962550 11.192851 9.467070 10.414483 40 H 7.129269 9.175211 9.048499 9.032856 9.976900 41 H 4.916754 7.105055 6.747056 6.577912 7.510287 42 H 5.281075 6.501219 2.250406 3.355811 3.543343 43 H 4.721240 6.970917 3.798038 2.593363 2.712177 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143230 0.000000 10 N 15.698034 14.238666 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193371 14.600195 13 C 3.609803 2.430086 1.453920 4.889181 12.326507 14 C 4.486473 2.880749 2.439665 3.775064 11.375420 15 C 4.934564 3.746039 3.279895 3.615635 11.003963 16 C 5.574429 4.251385 4.213258 4.035664 11.158516 17 C 6.172458 5.211344 5.150315 4.823679 11.395118 18 C 6.436913 5.876205 5.513567 5.078571 11.246582 19 C 5.639495 5.326514 4.703846 5.040869 11.478303 20 C 4.723906 4.232992 3.487775 4.552418 11.529597 21 C 5.787412 4.346205 3.763531 2.408533 9.952748 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188481 7.251503 7.173743 2.306892 7.769131 24 C 9.305873 7.568109 7.248027 1.377289 6.864805 25 C 10.636287 8.980639 8.574180 2.458631 5.389957 26 C 11.809470 10.034539 9.734389 3.739740 4.831925 27 C 13.046624 11.337578 10.969825 4.878115 3.509088 28 C 13.227087 11.690747 11.177353 5.072406 2.596084 29 C 12.199745 10.809100 10.191124 4.224503 3.511077 30 C 10.870115 9.435237 8.851040 2.838963 4.834822 31 C 14.590729 13.100121 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199893 33 H 2.150171 3.226541 2.130195 7.327884 14.507255 34 H 5.887569 4.241429 4.478799 4.138253 11.253182 35 H 7.486003 6.960742 6.590439 5.458442 10.935068 36 H 6.039369 4.893834 4.043424 2.559217 9.706376 37 H 10.045541 8.026959 8.065920 3.349602 7.732671 38 H 11.842597 9.939714 9.776923 4.093358 5.635994 39 H 13.956357 12.175156 11.872970 5.844343 3.485513 40 H 12.526360 11.292004 10.572944 4.859943 3.488831 41 H 10.094545 8.810798 8.125423 2.462812 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117724 43 H 4.149553 2.779419 2.084640 5.089589 12.393352 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676456 4.121069 2.677142 1.553053 0.000000 16 C 5.084977 5.052644 3.893978 2.587388 1.485555 17 C 5.818177 5.750223 4.987497 3.821170 2.458094 18 C 6.383596 5.879927 5.296542 4.360877 2.818451 19 C 5.804022 4.925500 4.470898 3.850265 2.411076 20 C 4.852976 3.857257 3.146965 2.660952 1.475788 21 C 5.493310 4.794938 2.597009 1.473003 1.573813 22 C 6.621921 6.175716 3.877497 2.617573 2.674753 23 C 8.504894 8.400169 6.078517 4.784725 4.870686 24 C 8.806227 8.377457 6.026152 4.829347 4.735234 25 C 10.208458 9.648530 7.300155 6.183180 5.981304 26 C 11.287502 10.866873 8.476177 7.327376 7.203227 27 C 12.582487 12.059987 9.678824 8.578318 8.383211 28 C 12.899462 12.168102 9.857096 8.844622 8.528441 29 C 11.976196 11.101385 8.873581 7.931216 7.533709 30 C 10.609636 9.796479 7.547504 6.560827 6.197725 31 C 14.300697 13.508030 11.218208 10.242796 9.892353 32 H 1.080182 3.133708 4.461612 4.886379 5.452456 33 H 3.149318 1.080264 2.877210 4.056273 4.413433 34 H 5.162604 5.477428 4.171669 2.768570 2.226983 35 H 7.455792 6.930109 6.315237 5.339873 3.789323 36 H 5.967246 4.896830 2.761732 2.186802 2.209699 37 H 9.274324 9.322545 7.023346 5.725125 5.841818 38 H 11.206991 10.976368 8.572871 7.378638 7.373177 39 H 13.433229 12.999193 10.594067 9.473652 9.324851 40 H 12.412901 11.386655 9.261946 8.416075 7.936773 41 H 9.936237 8.986128 6.835875 5.934072 5.485809 42 H 4.143720 2.666386 1.087470 2.175094 2.893807 43 H 3.891679 3.178658 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364173 1.328180 0.000000 21 C 2.637009 3.726087 4.042544 3.613483 2.649809 22 C 3.097463 4.134102 4.642037 4.571628 3.881652 23 C 4.721926 5.567229 6.298812 6.602571 6.140443 24 C 4.844730 5.579273 6.000365 6.180878 5.787929 25 C 6.109224 6.671943 6.904153 7.109117 6.860873 26 C 7.188790 7.741335 8.087606 8.399727 8.168865 27 C 8.398783 8.849427 9.062652 9.375819 9.234543 28 C 8.675169 9.027049 9.014326 9.239446 9.182014 29 C 7.814301 8.138843 7.978469 8.091716 8.048274 30 C 6.498182 6.920146 6.855307 6.943181 6.804792 31 C 10.044038 10.325524 10.229833 10.459400 10.468128 32 H 5.624440 6.287779 6.981547 6.551000 5.704013 33 H 5.514424 6.119467 5.998738 4.877368 3.860803 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380037 4.355792 3.681811 2.727957 37 H 5.539047 6.326081 7.147840 7.559094 7.142761 38 H 7.240751 7.868284 8.398504 8.772568 8.478666 39 H 9.265819 9.718636 10.004054 10.373738 10.232435 40 H 8.309711 8.546250 8.204851 8.237479 8.268694 41 H 5.939104 6.334930 6.119344 6.073872 5.937215 42 H 4.303685 5.240183 5.250426 4.226597 2.929202 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721583 3.025697 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210209 4.268737 2.793873 29 C 6.485281 5.516002 4.953156 3.763723 2.421258 30 C 5.124018 4.129923 3.771597 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232346 32 H 6.324206 7.341397 9.051951 9.477345 10.910690 33 H 4.998292 6.448931 8.781624 8.594247 9.768837 34 H 2.970099 3.079343 4.282571 4.706843 6.058655 35 H 4.837275 5.239370 6.648681 6.261092 6.979156 36 H 1.085567 2.128806 4.482898 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291633 4.839808 2.726312 2.734085 2.161074 39 H 8.226948 6.869239 5.072843 4.655652 3.406704 40 H 6.948308 6.154772 5.896349 4.634406 3.406192 41 H 4.465005 3.728540 4.034516 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199495 7.340947 43 H 3.075688 4.099445 6.078719 6.108571 7.375722 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409033 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927226 13.250783 13.642159 12.773128 11.395623 33 H 11.046003 12.168952 12.156563 11.015740 9.766492 34 H 6.992543 8.273433 8.721562 8.003340 6.670853 35 H 8.112540 8.971618 8.841822 7.823222 6.825716 36 H 6.254499 7.317534 7.301003 6.214585 4.925013 37 H 2.915606 4.249231 5.284293 5.308998 4.310466 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154486 3.405551 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599228 9.712140 9.736585 8.651633 7.385964 43 H 8.464766 9.675956 9.927458 9.023854 7.714100 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120231 5.568086 6.084492 0.000000 35 H 9.972312 8.027467 6.989955 4.185319 0.000000 36 H 8.620000 6.894583 4.867185 3.980560 5.076004 37 H 6.627179 9.741465 9.759455 4.971497 7.439474 38 H 4.588163 11.771712 11.254486 6.884067 8.488865 39 H 2.671707 14.061523 13.147394 9.059960 9.897077 40 H 2.672988 13.255537 11.202644 8.618614 7.984080 41 H 4.603758 10.770569 8.884718 6.262382 6.127553 42 H 11.043853 5.193271 2.569259 4.791073 6.209949 43 H 11.286502 4.795489 3.539418 4.764884 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604192 2.256724 0.000000 39 H 8.317340 4.704448 2.463047 0.000000 40 H 6.537924 6.330777 4.956913 4.297224 0.000000 41 H 4.120629 4.780244 4.292873 4.957262 2.486895 42 H 2.494096 7.490629 8.827307 10.679403 8.919863 43 H 3.224979 6.962235 8.494011 10.543560 9.465094 41 42 43 41 H 0.000000 42 H 6.569516 0.000000 43 H 7.090004 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253062 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4346367805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000017 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2179 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1082 355. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001854 -0.000000473 0.000000171 2 9 -0.000000695 -0.000002791 0.000000378 3 9 -0.000001978 0.000001252 -0.000000314 4 8 0.000001314 0.000000677 -0.000000014 5 1 0.000001422 0.000000768 -0.000000054 6 7 -0.000000591 0.000002267 -0.000000377 7 7 0.000000731 0.000001578 -0.000000223 8 7 -0.000000071 0.000002074 -0.000000296 9 7 0.000000203 -0.000000016 0.000000072 10 7 -0.000000400 -0.000001627 0.000000253 11 6 0.000000419 0.000001792 -0.000000201 12 6 -0.000000793 0.000002484 -0.000000482 13 6 0.000000018 0.000002125 -0.000000303 14 6 0.000000293 0.000001011 -0.000000122 15 6 -0.000000596 0.000000088 -0.000000067 16 6 -0.000000225 -0.000001024 0.000000149 17 6 -0.000001007 -0.000001776 0.000000225 18 6 -0.000002086 -0.000001566 0.000000111 19 6 -0.000002414 -0.000000564 -0.000000049 20 6 -0.000001810 0.000000312 -0.000000114 21 6 -0.000000069 0.000000682 -0.000000139 22 6 0.000000578 0.000000073 0.000000006 23 6 0.000001890 -0.000000865 0.000000258 24 6 0.000000930 -0.000000623 0.000000132 25 6 0.000000663 -0.000000831 0.000000180 26 6 0.000001456 -0.000001256 0.000000202 27 6 0.000001139 -0.000001552 0.000000244 28 6 0.000000114 -0.000001231 0.000000223 29 6 -0.000000597 -0.000000754 0.000000043 30 6 -0.000000353 -0.000000630 0.000000033 31 6 -0.000000173 -0.000001451 0.000000245 32 1 0.000000854 0.000001469 -0.000000163 33 1 -0.000001542 0.000002874 -0.000000513 34 1 0.000000624 -0.000001175 0.000000209 35 1 -0.000002608 -0.000002223 0.000000209 36 1 -0.000000675 0.000001203 -0.000000217 37 1 0.000002592 -0.000001313 0.000000325 38 1 0.000002246 -0.000001414 0.000000338 39 1 0.000001731 -0.000001827 0.000000380 40 1 -0.000001433 -0.000000597 0.000000032 41 1 -0.000000936 -0.000000242 0.000000003 42 1 -0.000000726 0.000002437 -0.000000403 43 1 0.000000708 0.000002655 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002874 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 0.000000124 RMS 0.000000027 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 78 136 DE= -4.55D-13 DEPred=-2.75D-11 R= 1.65D-02 Trust test= 1.65D-02 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00127 0.00276 0.00411 0.00850 0.01051 Eigenvalues --- 0.01339 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02005 0.02080 0.02098 Eigenvalues --- 0.02127 0.02148 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03668 0.04551 0.05172 0.05780 Eigenvalues --- 0.05802 0.06118 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08910 0.09229 0.10390 0.12298 Eigenvalues --- 0.13353 0.14380 0.15308 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16208 0.17255 0.18309 0.20431 0.21600 Eigenvalues --- 0.22002 0.22314 0.22634 0.22964 0.23751 Eigenvalues --- 0.23829 0.24271 0.24525 0.24680 0.25023 Eigenvalues --- 0.25155 0.25704 0.25959 0.27347 0.28762 Eigenvalues --- 0.29197 0.29869 0.30643 0.31472 0.32634 Eigenvalues --- 0.33284 0.33493 0.34275 0.34650 0.34906 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35914 0.35924 Eigenvalues --- 0.36092 0.36820 0.37788 0.40034 0.42337 Eigenvalues --- 0.42492 0.42670 0.45753 0.46098 0.46130 Eigenvalues --- 0.46711 0.47920 0.48569 0.48974 0.49598 Eigenvalues --- 0.51026 0.51624 0.52104 0.52412 0.53859 Eigenvalues --- 0.55105 0.55937 0.57042 0.59536 0.61150 Eigenvalues --- 0.64383 0.67372 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.77923935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75508 0.24492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 0.00000 -0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 0.00000 0.00000 -0.00000 0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05502 0.00000 -0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 0.00000 -0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 -0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 0.00000 0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 -0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 0.00000 -0.00000 -0.00000 -0.00000 2.05142 R34 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58507 R35 2.04090 -0.00000 -0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 -0.00000 0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 -0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 -0.00000 0.00000 0.00000 2.71832 R45 2.62074 0.00000 -0.00000 0.00000 0.00000 2.62074 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.04754 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 -0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 -0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 -0.00000 0.00000 0.00000 1.91040 A6 2.09538 -0.00000 -0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 -0.00000 -0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 -0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 0.00000 -0.00000 0.00000 0.00000 2.14166 A15 1.92721 -0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 0.00000 -0.00000 0.00000 0.00000 1.88665 A17 1.90237 0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 0.00000 -0.00000 0.00000 0.00000 1.95916 A19 1.87443 0.00000 -0.00000 0.00000 0.00000 1.87443 A20 1.91352 -0.00000 -0.00000 0.00000 0.00000 1.91352 A21 1.97768 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.01859 D91 0.00753 0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12368 -0.00000 -0.00000 0.00000 -0.00000 -3.12368 D93 3.13488 0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 -0.00000 0.00000 -0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 -0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D99 3.12749 0.00000 0.00000 -0.00000 0.00000 3.12749 D100 -0.00910 0.00000 0.00000 -0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 0.00000 -0.00000 0.00000 0.00000 -3.13999 D107 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D112 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.410313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578330 5.333674 7.261300 2 9 0 -1.127520 7.968432 3.817409 3 9 0 3.875564 9.622284 3.827611 4 8 0 3.099160 5.642122 4.899182 5 1 0 3.278966 5.389134 3.971800 6 7 0 5.299213 7.394289 0.962002 7 7 0 4.424377 5.993433 2.492944 8 7 0 4.969131 7.070872 3.098483 9 7 0 2.035435 7.549768 8.474667 10 7 0 -0.329101 9.373859 15.482046 11 6 0 4.644351 6.235766 1.212881 12 6 0 5.481509 7.894435 2.169877 13 6 0 4.924533 7.192411 4.546627 14 6 0 3.516943 6.947941 5.055011 15 6 0 2.405362 8.022702 4.909234 16 6 0 1.045692 7.535062 4.562278 17 6 0 0.101539 8.395008 4.137212 18 6 0 0.338417 9.827040 4.264432 19 6 0 1.627507 10.192304 4.201380 20 6 0 2.655275 9.363439 4.345391 21 6 0 3.040038 7.600904 6.286246 22 6 0 2.257436 6.937835 7.349620 23 6 0 0.953185 5.546240 8.843938 24 6 0 1.296779 6.773815 9.340235 25 6 0 0.946971 7.315624 10.666764 26 6 0 0.339258 6.516349 11.643370 27 6 0 0.007382 7.041425 12.882002 28 6 0 0.286488 8.384019 13.162365 29 6 0 0.898702 9.190795 12.197742 30 6 0 1.225281 8.656058 10.960523 31 6 0 -0.054508 8.932876 14.447542 32 1 0 4.320349 5.552481 0.441561 33 1 0 5.958819 8.830804 2.419596 34 1 0 0.815540 6.482144 4.667151 35 1 0 -0.478161 10.461971 4.602259 36 1 0 3.661856 8.394643 6.688461 37 1 0 0.371230 4.765996 9.311848 38 1 0 0.130249 5.471113 11.441996 39 1 0 -0.461958 6.420106 13.636376 40 1 0 1.113169 10.229585 12.422711 41 1 0 1.699595 9.270376 10.204453 42 1 0 5.293341 8.179803 4.814263 43 1 0 5.569276 6.427062 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111161 0.000000 3 F 5.954804 5.269363 0.000000 4 O 2.826246 4.944368 4.194373 0.000000 5 H 3.703518 5.108203 4.277415 0.977941 0.000000 6 N 7.600807 7.055912 3.899032 4.838564 4.142575 7 N 5.592181 6.039735 3.905265 2.769404 1.965747 8 N 5.643088 6.204162 2.870056 2.963214 2.539209 9 N 2.567542 5.645318 5.410779 4.189835 5.146893 10 N 9.356390 11.776097 12.392207 11.733535 12.703619 11 C 6.840880 6.565074 4.346993 4.040896 3.192601 12 C 6.907596 6.811688 2.883158 4.265865 3.791392 13 C 4.692699 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667024 3.698146 2.426946 2.479641 2.928762 16 C 3.523426 2.337839 3.592271 2.813087 3.152964 17 C 4.616557 1.339712 3.980619 4.140617 4.377062 18 C 5.541565 2.408988 3.569895 5.053528 5.331742 19 C 5.742109 3.561350 2.349125 4.832892 5.084335 20 C 5.089336 4.066245 1.350631 3.788393 4.040255 21 C 2.868389 4.857857 3.290740 2.400890 3.210245 22 C 1.744223 4.999658 4.714781 2.896898 3.853785 23 C 1.714856 5.955027 7.093517 4.491715 5.401080 24 C 2.544650 6.148654 6.719594 4.924659 5.887826 25 C 3.990479 7.186330 7.789182 6.379462 7.346570 26 C 4.704950 8.093557 9.123508 7.339306 8.292496 27 C 6.080836 9.182276 10.178687 8.674247 9.634574 28 C 6.767275 9.460461 10.077321 9.149280 10.118830 29 C 6.301407 8.708027 8.894211 8.408572 9.369333 30 C 4.984690 7.551993 7.670465 7.023895 7.983274 31 C 8.201371 10.727593 11.344765 10.580448 11.550382 32 H 7.353598 6.849267 5.312859 4.622740 3.684258 33 H 7.406801 7.274185 2.636076 4.949110 4.629907 34 H 2.937761 2.589710 4.464197 2.444258 2.783281 35 H 6.131809 2.693584 4.501120 6.009687 6.344065 36 H 3.746832 5.600243 3.120456 3.330844 4.069389 37 H 2.446241 6.533813 8.120391 5.261257 6.112228 38 H 4.426516 8.121140 9.446612 7.186940 8.107094 39 H 6.781202 9.962550 11.192851 9.467069 10.414482 40 H 7.129269 9.175224 9.048502 9.032855 9.976900 41 H 4.916754 7.105067 6.747058 6.577911 7.510287 42 H 5.281074 6.501219 2.250405 3.355811 3.543343 43 H 4.721240 6.970917 3.798038 2.593363 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143229 0.000000 10 N 15.698035 14.238666 13.664832 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433467 12 C 1.319978 2.199025 1.342794 7.193371 14.600196 13 C 3.609803 2.430086 1.453920 4.889180 12.326506 14 C 4.486473 2.880749 2.439665 3.775063 11.375420 15 C 4.934564 3.746040 3.279895 3.615636 11.003966 16 C 5.574428 4.251386 4.213258 4.035665 11.158519 17 C 6.172456 5.211344 5.150315 4.823681 11.395124 18 C 6.436911 5.876205 5.513566 5.078574 11.246591 19 C 5.639493 5.326514 4.703846 5.040871 11.478310 20 C 4.723905 4.232993 3.487775 4.552420 11.529601 21 C 5.787412 4.346205 3.763531 2.408533 9.952749 22 C 7.089600 5.401373 5.044121 1.299799 8.874725 23 C 9.188480 7.251502 7.173743 2.306892 7.769131 24 C 9.305872 7.568108 7.248026 1.377289 6.864806 25 C 10.636287 8.980639 8.574179 2.458631 5.389957 26 C 11.809469 10.034538 9.734389 3.739740 4.831925 27 C 13.046623 11.337577 10.969825 4.878115 3.509088 28 C 13.227087 11.690747 11.177353 5.072406 2.596084 29 C 12.199746 10.809099 10.191123 4.224503 3.511077 30 C 10.870116 9.435237 8.851040 2.838963 4.834822 31 C 14.590729 13.100120 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587245 16.199893 33 H 2.150171 3.226541 2.130195 7.327884 14.507255 34 H 5.887569 4.241429 4.478799 4.138253 11.253184 35 H 7.486000 6.960742 6.590439 5.458446 10.935080 36 H 6.039369 4.893834 4.043424 2.559217 9.706376 37 H 10.045539 8.026958 8.065919 3.349602 7.732671 38 H 11.842596 9.939713 9.776923 4.093358 5.635994 39 H 13.956356 12.175155 11.872970 5.844343 3.485513 40 H 12.526361 11.292004 10.572943 4.859943 3.488831 41 H 10.094545 8.810798 8.125422 2.462812 5.655025 42 H 3.931536 3.305122 2.068512 4.940592 12.117723 43 H 4.149553 2.779418 2.084640 5.089588 12.393350 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066965 3.616541 1.516420 0.000000 15 C 4.676456 4.121069 2.677142 1.553053 0.000000 16 C 5.084976 5.052643 3.893978 2.587388 1.485555 17 C 5.818176 5.750222 4.987497 3.821170 2.458094 18 C 6.383595 5.879925 5.296542 4.360878 2.818451 19 C 5.804021 4.925498 4.470898 3.850265 2.411076 20 C 4.852976 3.857257 3.146965 2.660952 1.475788 21 C 5.493310 4.794938 2.597009 1.473003 1.573814 22 C 6.621920 6.175716 3.877497 2.617573 2.674753 23 C 8.504892 8.400168 6.078517 4.784724 4.870686 24 C 8.806226 8.377457 6.026151 4.829347 4.735235 25 C 10.208458 9.648530 7.300154 6.183180 5.981305 26 C 11.287500 10.866873 8.476177 7.327375 7.203227 27 C 12.582486 12.059987 9.678824 8.578318 8.383211 28 C 12.899462 12.168102 9.857095 8.844622 8.528443 29 C 11.976196 11.101385 8.873579 7.931216 7.533712 30 C 10.609636 9.796479 7.547502 6.560827 6.197728 31 C 14.300697 13.508031 11.218207 10.242796 9.892355 32 H 1.080182 3.133707 4.461612 4.886379 5.452456 33 H 3.149318 1.080264 2.877211 4.056273 4.413432 34 H 5.162604 5.477427 4.171669 2.768570 2.226983 35 H 7.455791 6.930107 6.315237 5.339873 3.789323 36 H 5.967246 4.896830 2.761732 2.186802 2.209699 37 H 9.274322 9.322543 7.023345 5.725124 5.841818 38 H 11.206989 10.976368 8.572872 7.378637 7.373176 39 H 13.433228 12.999193 10.594068 9.473652 9.324851 40 H 12.412901 11.386655 9.261944 8.416075 7.936777 41 H 9.936237 8.986127 6.835872 5.934071 5.485812 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891679 3.178658 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637009 3.726087 4.042545 3.613483 2.649809 22 C 3.097463 4.134103 4.642039 4.571629 3.881652 23 C 4.721926 5.567230 6.298814 6.602573 6.140443 24 C 4.844731 5.579276 6.000368 6.180880 5.787930 25 C 6.109226 6.671946 6.904158 7.109121 6.860875 26 C 7.188789 7.741336 8.087608 8.399729 8.168865 27 C 8.398783 8.849429 9.062656 9.375822 9.234544 28 C 8.675172 9.027054 9.014333 9.239452 9.182017 29 C 7.814305 8.138851 7.978479 8.091723 8.048278 30 C 6.498186 6.920153 6.855316 6.943188 6.804796 31 C 10.044041 10.325530 10.229841 10.459406 10.468131 32 H 5.624440 6.287778 6.981546 6.551000 5.704013 33 H 5.514422 6.119465 5.998736 4.877366 3.860802 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355793 3.681812 2.727957 37 H 5.539047 6.326082 7.147842 7.559096 7.142761 38 H 7.240749 7.868282 8.398503 8.772568 8.478665 39 H 9.265818 9.718636 10.004056 10.373740 10.232436 40 H 8.309718 8.546260 8.204864 8.237489 8.268700 41 H 5.939111 6.334940 6.119357 6.073881 5.937221 42 H 4.303685 5.240183 5.250426 4.226597 2.929202 43 H 4.676740 5.873087 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721583 3.025697 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210210 4.268737 2.793874 29 C 6.485281 5.516002 4.953156 3.763723 2.421258 30 C 5.124018 4.129923 3.771597 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232346 32 H 6.324206 7.341396 9.051949 9.477344 10.910689 33 H 4.998291 6.448931 8.781623 8.594247 9.768837 34 H 2.970098 3.079343 4.282570 4.706843 6.058656 35 H 4.837276 5.239372 6.648684 6.261096 6.979163 36 H 1.085567 2.128806 4.482898 3.905455 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291633 4.839808 2.726312 2.734085 2.161074 39 H 8.226948 6.869239 5.072843 4.655651 3.406704 40 H 6.948308 6.154772 5.896349 4.634406 3.406192 41 H 4.465005 3.728539 4.034516 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199495 7.340947 43 H 3.075688 4.099445 6.078718 6.108570 7.375721 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927224 13.250782 13.642159 12.773128 11.395623 33 H 11.046003 12.168953 12.156563 11.015740 9.766492 34 H 6.992542 8.273432 8.721563 8.003343 6.670856 35 H 8.112543 8.971623 8.841831 7.823235 6.825728 36 H 6.254500 7.317535 7.301003 6.214584 4.925013 37 H 2.915605 4.249231 5.284293 5.308998 4.310466 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599228 9.712141 9.736585 8.651631 7.385963 43 H 8.464766 9.675955 9.927456 9.023851 7.714096 31 32 33 34 35 31 C 0.000000 32 H 15.057688 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120233 5.568086 6.084491 0.000000 35 H 9.972322 8.027466 6.989953 4.185319 0.000000 36 H 8.620000 6.894582 4.867185 3.980560 5.076006 37 H 6.627179 9.741463 9.759454 4.971497 7.439477 38 H 4.588163 11.771710 11.254486 6.884064 8.488865 39 H 2.671707 14.061522 13.147395 9.059958 9.897081 40 H 2.672988 13.255537 11.202644 8.618619 7.984097 41 H 4.603759 10.770569 8.884718 6.262387 6.127569 42 H 11.043853 5.193271 2.569259 4.791074 6.209949 43 H 11.286500 4.795488 3.539418 4.764884 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604193 2.256722 0.000000 39 H 8.317341 4.704448 2.463047 0.000000 40 H 6.537923 6.330778 4.956913 4.297225 0.000000 41 H 4.120628 4.780244 4.292873 4.957262 2.486895 42 H 2.494097 7.490629 8.827308 10.679404 8.919861 43 H 3.224979 6.962233 8.494013 10.543560 9.465089 41 42 43 41 H 0.000000 42 H 6.569513 0.000000 43 H 7.089999 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345903836 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2853 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1969. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2498 1725. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001805 -0.000000546 0.000000166 2 9 -0.000000565 -0.000002754 0.000000427 3 9 -0.000001845 0.000001253 -0.000000370 4 8 0.000001295 0.000000641 0.000000004 5 1 0.000001413 0.000000783 -0.000000094 6 7 -0.000000578 0.000002221 -0.000000358 7 7 0.000000708 0.000001638 -0.000000247 8 7 -0.000000053 0.000002081 -0.000000252 9 7 0.000000170 -0.000000054 0.000000148 10 7 -0.000000418 -0.000001618 0.000000211 11 6 0.000000391 0.000001781 -0.000000285 12 6 -0.000000790 0.000002480 -0.000000454 13 6 0.000000045 0.000002102 -0.000000345 14 6 0.000000375 0.000000981 -0.000000179 15 6 -0.000000505 -0.000000030 0.000000053 16 6 -0.000000345 -0.000001006 0.000000069 17 6 -0.000001129 -0.000001656 0.000000138 18 6 -0.000001960 -0.000001532 0.000000189 19 6 -0.000002615 -0.000000740 0.000000004 20 6 -0.000001902 0.000000544 -0.000000176 21 6 -0.000000083 0.000000703 -0.000000141 22 6 0.000000557 0.000000104 0.000000060 23 6 0.000001881 -0.000000817 0.000000277 24 6 0.000000999 -0.000000593 0.000000077 25 6 0.000000677 -0.000000835 0.000000174 26 6 0.000001538 -0.000001253 0.000000198 27 6 0.000001187 -0.000001661 0.000000250 28 6 0.000000133 -0.000001264 0.000000126 29 6 -0.000000623 -0.000000689 -0.000000069 30 6 -0.000000418 -0.000000653 0.000000009 31 6 -0.000000205 -0.000001388 0.000000441 32 1 0.000000845 0.000001461 -0.000000175 33 1 -0.000001533 0.000002879 -0.000000500 34 1 0.000000615 -0.000001277 0.000000217 35 1 -0.000002558 -0.000002267 0.000000207 36 1 -0.000000640 0.000001248 -0.000000196 37 1 0.000002573 -0.000001326 0.000000317 38 1 0.000002298 -0.000001436 0.000000376 39 1 0.000001781 -0.000001838 0.000000428 40 1 -0.000001501 -0.000000568 0.000000026 41 1 -0.000000998 -0.000000219 -0.000000008 42 1 -0.000000721 0.000002472 -0.000000393 43 1 0.000000702 0.000002649 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002879 RMS 0.000001141 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 0.000000071 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 78 137 DE= -6.37D-12 DEPred=-2.41D-12 R= 2.64D+00 Trust test= 2.64D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00123 0.00276 0.00417 0.00851 0.01051 Eigenvalues --- 0.01341 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02005 0.02080 0.02098 Eigenvalues --- 0.02127 0.02147 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02378 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03440 0.03670 0.04562 0.05166 0.05781 Eigenvalues --- 0.05803 0.06124 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08914 0.09229 0.10406 0.12303 Eigenvalues --- 0.13353 0.14388 0.15308 0.15825 0.15948 Eigenvalues --- 0.16004 0.16013 0.16032 0.16036 0.16149 Eigenvalues --- 0.16209 0.17256 0.18315 0.20428 0.21603 Eigenvalues --- 0.22002 0.22316 0.22639 0.22964 0.23751 Eigenvalues --- 0.23828 0.24271 0.24525 0.24681 0.25023 Eigenvalues --- 0.25155 0.25708 0.25959 0.27353 0.28767 Eigenvalues --- 0.29204 0.29870 0.30641 0.31478 0.32645 Eigenvalues --- 0.33284 0.33494 0.34275 0.34649 0.34906 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35467 0.35538 0.35647 0.35914 0.35925 Eigenvalues --- 0.36092 0.36821 0.37790 0.40047 0.42338 Eigenvalues --- 0.42492 0.42675 0.45754 0.46098 0.46131 Eigenvalues --- 0.46713 0.47921 0.48569 0.48978 0.49598 Eigenvalues --- 0.51024 0.51630 0.52101 0.52418 0.53859 Eigenvalues --- 0.55105 0.55937 0.57045 0.59537 0.61158 Eigenvalues --- 0.64383 0.67391 1.29753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.27663565D-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: 0.28913 0.71087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 -0.00000 0.00000 0.00000 2.55232 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 -0.00000 0.00000 2.49440 R9 2.55240 0.00000 -0.00000 0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 -0.00000 0.00000 2.49678 R11 2.53751 0.00000 -0.00000 0.00000 -0.00000 2.53751 R12 2.74751 0.00000 -0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 -0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 -0.00000 0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 -0.00000 0.00000 2.04125 R17 2.04140 0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 -0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 -0.00000 -0.00000 -0.00000 2.93484 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 -0.00000 0.00000 -0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 -0.00000 0.00000 0.00000 2.75344 R29 2.53473 -0.00000 -0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 -0.00000 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3.08565 D55 -2.44255 -0.00000 0.00000 0.00000 0.00000 -2.44255 D56 0.53889 0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 0.00000 0.00000 0.00000 0.00000 1.27786 D58 -2.02389 0.00000 0.00000 0.00000 0.00000 -2.02388 D59 -0.19088 0.00000 -0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 0.00000 -0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 -0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 0.00000 -0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 -0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 0.00000 0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51687 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 -0.00000 -0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 D73 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0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 -0.00000 0.00000 -3.12368 D93 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 -0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12749 0.00000 -0.00000 0.00000 0.00000 3.12749 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 -0.00000 0.00000 0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.989503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578337 5.333669 7.261303 2 9 0 -1.127521 7.968437 3.817425 3 9 0 3.875565 9.622283 3.827610 4 8 0 3.099161 5.642119 4.899179 5 1 0 3.278963 5.389134 3.971797 6 7 0 5.299210 7.394292 0.961998 7 7 0 4.424371 5.993436 2.492938 8 7 0 4.969129 7.070872 3.098479 9 7 0 2.035440 7.549764 8.474667 10 7 0 -0.329116 9.373868 15.482036 11 6 0 4.644344 6.235771 1.212875 12 6 0 5.481509 7.894435 2.169874 13 6 0 4.924534 7.192408 4.546623 14 6 0 3.516945 6.947938 5.055010 15 6 0 2.405365 8.022700 4.909237 16 6 0 1.045694 7.535062 4.562284 17 6 0 0.101540 8.395010 4.137224 18 6 0 0.338420 9.827042 4.264449 19 6 0 1.627510 10.192304 4.201392 20 6 0 2.655278 9.363438 4.345396 21 6 0 3.040044 7.600900 6.286247 22 6 0 2.257442 6.937830 7.349621 23 6 0 0.953191 5.546236 8.843940 24 6 0 1.296783 6.773812 9.340236 25 6 0 0.946972 7.315623 10.666762 26 6 0 0.339261 6.516348 11.643371 27 6 0 0.007381 7.041427 12.882000 28 6 0 0.286481 8.384023 13.162359 29 6 0 0.898694 9.190799 12.197735 30 6 0 1.225277 8.656059 10.960519 31 6 0 -0.054520 8.932882 14.447534 32 1 0 4.320339 5.552488 0.441554 33 1 0 5.958823 8.830802 2.419594 34 1 0 0.815541 6.482144 4.667154 35 1 0 -0.478156 10.461972 4.602283 36 1 0 3.661864 8.394637 6.688462 37 1 0 0.371236 4.765993 9.311850 38 1 0 0.130257 5.471111 11.441999 39 1 0 -0.461957 6.420108 13.636375 40 1 0 1.113157 10.229590 12.422701 41 1 0 1.699590 9.270377 10.204447 42 1 0 5.293343 8.179800 4.814260 43 1 0 5.569279 6.427058 4.988200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111161 0.000000 3 F 5.954806 5.269362 0.000000 4 O 2.826247 4.944370 4.194373 0.000000 5 H 3.703519 5.108203 4.277414 0.977941 0.000000 6 N 7.600809 7.055918 3.899031 4.838566 4.142577 7 N 5.592182 6.039735 3.905262 2.769404 1.965747 8 N 5.643089 6.204164 2.870055 2.963214 2.539210 9 N 2.567542 5.645309 5.410780 4.189836 5.146894 10 N 9.356390 11.776071 12.392204 11.733537 12.703620 11 C 6.840882 6.565077 4.346990 4.040897 3.192602 12 C 6.907598 6.811694 2.883158 4.265866 3.791394 13 C 4.692700 6.145024 2.742555 2.420677 2.508013 14 C 3.351386 4.913665 2.964328 1.379851 1.913075 15 C 3.667025 3.698146 2.426947 2.479641 2.928760 16 C 3.523428 2.337839 3.592271 2.813088 3.152963 17 C 4.616557 1.339712 3.980619 4.140618 4.377062 18 C 5.541563 2.408988 3.569895 5.053529 5.331741 19 C 5.742108 3.561349 2.349125 4.832892 5.084334 20 C 5.089337 4.066245 1.350631 3.788393 4.040254 21 C 2.868389 4.857856 3.290742 2.400890 3.210244 22 C 1.744223 4.999654 4.714782 2.896899 3.853786 23 C 1.714856 5.955021 7.093518 4.491717 5.401081 24 C 2.544650 6.148644 6.719594 4.924660 5.887827 25 C 3.990478 7.186315 7.789181 6.379463 7.346571 26 C 4.704950 8.093543 9.123508 7.339308 8.292497 27 C 6.080837 9.182259 10.178686 8.674249 9.634575 28 C 6.767275 9.460440 10.077319 9.149281 10.118831 29 C 6.301407 8.708004 8.894209 8.408573 9.369333 30 C 4.984689 7.551972 7.670463 7.023896 7.983274 31 C 8.201371 10.727568 11.344763 10.580450 11.550383 32 H 7.353600 6.849269 5.312855 4.622741 3.684259 33 H 7.406803 7.274192 2.636079 4.949111 4.629909 34 H 2.937764 2.589710 4.464197 2.444258 2.783278 35 H 6.131806 2.693584 4.501120 6.009686 6.344063 36 H 3.746832 5.600242 3.120458 3.330844 4.069390 37 H 2.446241 6.533806 8.120392 5.261258 6.112229 38 H 4.426517 8.121132 9.446613 7.186942 8.107096 39 H 6.781202 9.962535 11.192851 9.467071 10.414484 40 H 7.129268 9.175197 9.048498 9.032856 9.976899 41 H 4.916754 7.105045 6.747056 6.577911 7.510286 42 H 5.281075 6.501220 2.250407 3.355811 3.543344 43 H 4.721240 6.970918 3.798039 2.593363 2.712178 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192470 6.626480 6.143230 0.000000 10 N 15.698035 14.238667 13.664834 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433467 12 C 1.319978 2.199025 1.342794 7.193372 14.600197 13 C 3.609803 2.430087 1.453920 4.889182 12.326511 14 C 4.486474 2.880748 2.439665 3.775064 11.375421 15 C 4.934565 3.746038 3.279895 3.615634 11.003960 16 C 5.574431 4.251384 4.213258 4.035661 11.158508 17 C 6.172461 5.211344 5.150316 4.823673 11.395104 18 C 6.436917 5.876205 5.513568 5.078564 11.246565 19 C 5.639497 5.326513 4.703847 5.040864 11.478291 20 C 4.723907 4.232990 3.487774 4.552416 11.529591 21 C 5.787412 4.346204 3.763531 2.408533 9.952749 22 C 7.089601 5.401373 5.044121 1.299799 8.874725 23 C 9.188482 7.251503 7.173744 2.306892 7.769131 24 C 9.305874 7.568109 7.248027 1.377289 6.864806 25 C 10.636288 8.980640 8.574180 2.458631 5.389957 26 C 11.809471 10.034539 9.734390 3.739739 4.831925 27 C 13.046624 11.337579 10.969827 4.878115 3.509088 28 C 13.227087 11.690748 11.177354 5.072406 2.596085 29 C 12.199745 10.809099 10.191124 4.224503 3.511077 30 C 10.870115 9.435237 8.851041 2.838963 4.834822 31 C 14.590729 13.100121 12.550108 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199892 33 H 2.150171 3.226541 2.130195 7.327885 14.507257 34 H 5.887570 4.241427 4.478799 4.138251 11.253176 35 H 7.486006 6.960742 6.590440 5.458432 10.935046 36 H 6.039370 4.893834 4.043424 2.559217 9.706377 37 H 10.045542 8.026959 8.065920 3.349602 7.732671 38 H 11.842598 9.939715 9.776925 4.093358 5.635994 39 H 13.956358 12.175157 11.872972 5.844343 3.485514 40 H 12.526359 11.292003 10.572944 4.859943 3.488831 41 H 10.094544 8.810797 8.125423 2.462812 5.655025 42 H 3.931536 3.305122 2.068511 4.940594 12.117727 43 H 4.149552 2.779420 2.084640 5.089591 12.393359 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540078 0.000000 14 C 4.066966 3.616542 1.516420 0.000000 15 C 4.676455 4.121070 2.677141 1.553053 0.000000 16 C 5.084976 5.052646 3.893978 2.587389 1.485555 17 C 5.818178 5.750226 4.987498 3.821170 2.458094 18 C 6.383597 5.879930 5.296543 4.360877 2.818451 19 C 5.804022 4.925502 4.470898 3.850265 2.411075 20 C 4.852975 3.857259 3.146965 2.660952 1.475789 21 C 5.493310 4.794938 2.597009 1.473003 1.573813 22 C 6.621921 6.175717 3.877498 2.617573 2.674752 23 C 8.504894 8.400170 6.078518 4.784725 4.870685 24 C 8.806227 8.377458 6.026153 4.829348 4.735232 25 C 10.208458 9.648531 7.300156 6.183180 5.981302 26 C 11.287502 10.866875 8.476179 7.327376 7.203224 27 C 12.582487 12.059989 9.678827 8.578318 8.383208 28 C 12.899462 12.168103 9.857098 8.844622 8.528438 29 C 11.976195 11.101385 8.873583 7.931216 7.533706 30 C 10.609636 9.796479 7.547505 6.560827 6.197723 31 C 14.300697 13.508032 11.218212 10.242797 9.892350 32 H 1.080182 3.133708 4.461613 4.886379 5.452455 33 H 3.149318 1.080264 2.877210 4.056274 4.413435 34 H 5.162604 5.477429 4.171669 2.768570 2.226984 35 H 7.455794 6.930113 6.315236 5.339872 3.789322 36 H 5.967246 4.896830 2.761732 2.186803 2.209699 37 H 9.274324 9.322546 7.023347 5.725125 5.841817 38 H 11.206992 10.976370 8.572874 7.378639 7.373175 39 H 13.433229 12.999195 10.594071 9.473653 9.324848 40 H 12.412900 11.386655 9.261948 8.416075 7.936770 41 H 9.936235 8.986127 6.835875 5.934071 5.485806 42 H 4.143720 2.666386 1.087470 2.175094 2.893807 43 H 3.891680 3.178657 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744027 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364173 1.328180 0.000000 21 C 2.637009 3.726086 4.042542 3.613481 2.649809 22 C 3.097462 4.134100 4.642034 4.571626 3.881651 23 C 4.721924 5.567225 6.298807 6.602568 6.140442 24 C 4.844726 5.579267 6.000357 6.180872 5.787927 25 C 6.109219 6.671934 6.904142 7.109110 6.860870 26 C 7.188784 7.741325 8.087594 8.399719 8.168861 27 C 8.398776 8.849415 9.062639 9.375809 9.234539 28 C 8.675162 9.027036 9.014311 9.239436 9.182009 29 C 7.814294 8.138831 7.978455 8.091706 8.048269 30 C 6.498176 6.920136 6.855295 6.943172 6.804788 31 C 10.044031 10.325510 10.229817 10.459388 10.468122 32 H 5.624439 6.287779 6.981548 6.551000 5.704011 33 H 5.514426 6.119471 5.998743 4.877373 3.860806 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380036 4.355789 3.681809 2.727957 37 H 5.539045 6.326077 7.147835 7.559091 7.142760 38 H 7.240746 7.868275 8.398493 8.772561 8.478663 39 H 9.265812 9.718623 10.004039 10.373729 10.232431 40 H 8.309705 8.546238 8.204837 8.237468 8.268689 41 H 5.939099 6.334921 6.119333 6.073864 5.937212 42 H 4.303685 5.240183 5.250425 4.226596 2.929202 43 H 4.676741 5.873088 6.280573 5.507603 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540365 1.474992 0.000000 26 C 6.096660 4.721583 3.025697 2.507502 1.400684 27 C 7.281072 5.973334 4.408637 3.778660 2.421836 28 C 7.448242 6.305877 5.210209 4.268737 2.793874 29 C 6.485280 5.516002 4.953156 3.763722 2.421258 30 C 5.124018 4.129922 3.771596 2.484610 1.400184 31 C 8.829333 7.726951 6.624585 5.707198 4.232346 32 H 6.324206 7.341397 9.051951 9.477344 10.910689 33 H 4.998293 6.448932 8.781625 8.594248 9.768838 34 H 2.970099 3.079343 4.282570 4.706841 6.058651 35 H 4.837272 5.239365 6.648674 6.261081 6.979142 36 H 1.085567 2.128807 4.482899 3.905456 4.935765 37 H 4.930873 3.482096 1.079996 2.211059 2.944126 38 H 6.291633 4.839808 2.726312 2.734085 2.161074 39 H 8.226948 6.869239 5.072843 4.655652 3.406704 40 H 6.948308 6.154772 5.896349 4.634406 3.406192 41 H 4.465004 3.728539 4.034516 2.672443 2.145048 42 H 2.753040 4.145750 6.481582 6.199496 7.340949 43 H 3.075688 4.099446 6.078720 6.108573 7.375726 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927225 13.250783 13.642158 12.773127 11.395621 33 H 11.046005 12.168955 12.156565 11.015741 9.766493 34 H 6.992539 8.273428 8.721557 8.003335 6.670849 35 H 8.112524 8.971599 8.841802 7.823203 6.825700 36 H 6.254500 7.317536 7.301004 6.214586 4.925014 37 H 2.915606 4.249231 5.284293 5.308998 4.310466 38 H 1.084783 2.134149 3.386606 3.872687 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873122 3.395842 2.149643 1.083514 42 H 8.599230 9.712143 9.736588 8.651635 7.385966 43 H 8.464771 9.675961 9.927464 9.023859 7.714103 31 32 33 34 35 31 C 0.000000 32 H 15.057687 0.000000 33 H 13.447753 4.164686 0.000000 34 H 10.120225 5.568084 6.084494 0.000000 35 H 9.972290 8.027468 6.989960 4.185319 0.000000 36 H 8.620001 6.894582 4.867186 3.980561 5.076000 37 H 6.627179 9.741465 9.759456 4.971496 7.439467 38 H 4.588163 11.771712 11.254488 6.884063 8.488851 39 H 2.671707 14.061523 13.147397 9.059955 9.897058 40 H 2.672988 13.255535 11.202645 8.618610 7.984061 41 H 4.603759 10.770567 8.884719 6.262379 6.127538 42 H 11.043856 5.193271 2.569259 4.791073 6.209948 43 H 11.286508 4.795490 3.539416 4.764884 7.280174 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604193 2.256723 0.000000 39 H 8.317341 4.704448 2.463047 0.000000 40 H 6.537925 6.330777 4.956913 4.297225 0.000000 41 H 4.120630 4.780244 4.292873 4.957262 2.486895 42 H 2.494096 7.490630 8.827309 10.679407 8.919865 43 H 3.224979 6.962236 8.494016 10.543566 9.465098 41 42 43 41 H 0.000000 42 H 6.569516 0.000000 43 H 7.090006 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253064 0.0636596 0.0617091 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4348416134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3220 3155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2545 899. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001880 -0.000000394 0.000000161 2 9 -0.000000794 -0.000002802 0.000000343 3 9 -0.000002146 0.000001241 -0.000000238 4 8 0.000001340 0.000000687 -0.000000066 5 1 0.000001420 0.000000758 -0.000000001 6 7 -0.000000561 0.000002290 -0.000000376 7 7 0.000000758 0.000001631 -0.000000198 8 7 -0.000000024 0.000002104 -0.000000333 9 7 0.000000267 -0.000000030 -0.000000078 10 7 -0.000000377 -0.000001655 0.000000238 11 6 0.000000406 0.000001750 -0.000000211 12 6 -0.000000842 0.000002461 -0.000000425 13 6 0.000000005 0.000002146 -0.000000294 14 6 0.000000229 0.000001052 -0.000000094 15 6 -0.000000670 0.000000217 -0.000000180 16 6 -0.000000156 -0.000000991 0.000000202 17 6 -0.000000867 -0.000001919 0.000000295 18 6 -0.000002277 -0.000001610 0.000000068 19 6 -0.000002206 -0.000000401 -0.000000071 20 6 -0.000001647 0.000000080 -0.000000093 21 6 -0.000000063 0.000000665 -0.000000053 22 6 0.000000597 0.000000093 -0.000000019 23 6 0.000001865 -0.000000938 0.000000200 24 6 0.000000949 -0.000000595 0.000000184 25 6 0.000000665 -0.000000809 0.000000174 26 6 0.000001433 -0.000001273 0.000000299 27 6 0.000001186 -0.000001417 0.000000320 28 6 0.000000118 -0.000001253 0.000000223 29 6 -0.000000681 -0.000000813 0.000000132 30 6 -0.000000380 -0.000000550 0.000000079 31 6 -0.000000155 -0.000001486 0.000000119 32 1 0.000000854 0.000001459 -0.000000177 33 1 -0.000001556 0.000002846 -0.000000522 34 1 0.000000623 -0.000001094 0.000000199 35 1 -0.000002640 -0.000002186 0.000000200 36 1 -0.000000707 0.000001149 -0.000000235 37 1 0.000002557 -0.000001349 0.000000353 38 1 0.000002277 -0.000001456 0.000000340 39 1 0.000001786 -0.000001822 0.000000363 40 1 -0.000001467 -0.000000621 0.000000005 41 1 -0.000000960 -0.000000224 -0.000000033 42 1 -0.000000737 0.000002394 -0.000000420 43 1 0.000000702 0.000002667 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002846 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 0.000000191 RMS 0.000000040 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 78 138 DE= -6.37D-12 DEPred=-8.99D-12 R= 7.08D-01 Trust test= 7.08D-01 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00125 0.00276 0.00413 0.00850 0.01051 Eigenvalues --- 0.01339 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02004 0.02080 0.02098 Eigenvalues --- 0.02127 0.02148 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03670 0.04557 0.05170 0.05781 Eigenvalues --- 0.05803 0.06124 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08911 0.09229 0.10392 0.12298 Eigenvalues --- 0.13353 0.14387 0.15308 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16208 0.17256 0.18311 0.20429 0.21602 Eigenvalues --- 0.22002 0.22315 0.22634 0.22964 0.23750 Eigenvalues --- 0.23828 0.24271 0.24525 0.24680 0.25023 Eigenvalues --- 0.25155 0.25707 0.25960 0.27351 0.28767 Eigenvalues --- 0.29198 0.29869 0.30645 0.31476 0.32638 Eigenvalues --- 0.33285 0.33494 0.34275 0.34650 0.34906 Eigenvalues --- 0.35129 0.35228 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35915 0.35924 Eigenvalues --- 0.36093 0.36819 0.37799 0.40042 0.42339 Eigenvalues --- 0.42493 0.42670 0.45754 0.46100 0.46131 Eigenvalues --- 0.46715 0.47920 0.48569 0.48982 0.49598 Eigenvalues --- 0.51028 0.51627 0.52110 0.52414 0.53861 Eigenvalues --- 0.55105 0.55937 0.57047 0.59536 0.61158 Eigenvalues --- 0.64384 0.67382 1.29752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.46753597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25129528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 -0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93484 -0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 0.00000 0.00000 0.00000 0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 R36 2.78733 0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 0.00000 0.00000 0.00000 0.00000 2.04755 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 0.00000 0.00000 0.00000 0.00000 1.87155 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 0.00000 0.00000 1.91040 A6 2.09538 -0.00000 0.00000 -0.00000 -0.00000 2.09538 A7 2.27737 0.00000 0.00000 0.00000 0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A11 2.12451 -0.00000 0.00000 0.00000 0.00000 2.12451 A12 1.92594 0.00000 0.00000 -0.00000 -0.00000 1.92594 A13 2.21553 -0.00000 0.00000 -0.00000 -0.00000 2.21553 A14 2.14166 -0.00000 0.00000 0.00000 0.00000 2.14166 A15 1.92721 0.00000 0.00000 -0.00000 -0.00000 1.92721 A16 1.88665 0.00000 0.00000 0.00000 0.00000 1.88665 A17 1.90237 -0.00000 0.00000 -0.00000 -0.00000 1.90237 A18 1.95916 -0.00000 0.00000 0.00000 0.00000 1.95916 A19 1.87443 0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 0.00000 0.00000 -0.00000 -0.00000 2.01263 A23 1.99970 -0.00000 0.00000 -0.00000 -0.00000 1.99970 A24 2.11921 -0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A26 2.03739 -0.00000 0.00000 -0.00000 -0.00000 2.03739 A27 2.14523 -0.00000 0.00000 -0.00000 -0.00000 2.14523 A28 1.94333 0.00000 0.00000 0.00000 0.00000 1.94333 A29 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A30 2.10538 -0.00000 0.00000 -0.00000 -0.00000 2.10537 A31 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A32 2.08413 0.00000 0.00000 0.00000 0.00000 2.08413 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11237 0.00000 0.00000 -0.00000 -0.00000 2.11237 A35 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00400 -0.00000 0.00000 0.00000 0.00000 2.00400 A38 2.06984 0.00000 0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 0.00000 0.00000 -0.00000 -0.00000 2.18573 A40 2.17565 -0.00000 0.00000 -0.00000 -0.00000 2.17565 A41 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06414 A42 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A43 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A44 2.18236 -0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 0.00000 0.00000 -0.00000 -0.00000 2.03573 A46 2.13696 0.00000 0.00000 0.00000 0.00000 2.13696 A47 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A48 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A49 1.99360 0.00000 0.00000 0.00000 0.00000 1.99360 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A52 1.93317 -0.00000 0.00000 -0.00000 -0.00000 1.93317 A53 2.10219 0.00000 0.00000 0.00000 0.00000 2.10219 A54 2.24781 0.00000 0.00000 -0.00000 -0.00000 2.24781 A55 1.99575 -0.00000 0.00000 0.00000 0.00000 1.99575 A56 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 A57 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 A58 2.11805 -0.00000 0.00000 -0.00000 -0.00000 2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 -0.00000 0.00000 0.00000 0.00000 2.07858 A61 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A62 2.09901 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-0.00000 -0.00000 -2.02389 D59 -0.19088 0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 -0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 0.00000 0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51687 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40517 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71970 0.00000 0.00000 0.00000 0.00000 2.71971 D74 -0.25449 0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14572 -0.00000 0.00000 -0.00001 -0.00001 -0.14573 D76 2.98317 -0.00000 0.00000 -0.00001 -0.00001 2.98316 D77 1.17053 0.00000 0.00000 -0.00001 -0.00001 1.17052 D78 -1.98377 -0.00000 0.00000 -0.00001 -0.00001 -1.98378 D79 -2.75770 0.00000 0.00000 -0.00001 -0.00001 -2.75771 D80 0.37119 -0.00000 0.00000 -0.00001 -0.00001 0.37118 D81 0.01200 0.00000 0.00000 0.00000 0.00000 0.01200 D82 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12439 -0.00000 0.00000 0.00001 0.00001 -3.12438 D84 0.00884 0.00000 0.00000 0.00001 0.00001 0.00885 D85 -3.00629 0.00000 0.00000 0.00006 0.00006 -3.00623 D86 0.13599 0.00000 0.00000 0.00006 0.00006 0.13604 D87 0.14402 0.00000 0.00000 0.00006 0.00006 0.14408 D88 -2.99689 0.00000 0.00000 0.00006 0.00006 -2.99684 D89 -3.13339 -0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01859 -0.00000 0.00000 0.00001 0.00001 0.01860 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12368 0.00000 0.00000 0.00001 0.00001 -3.12367 D93 3.13487 0.00000 0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12749 -0.00000 0.00000 -0.00001 -0.00001 3.12748 D100 -0.00910 -0.00000 0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.183697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578302 5.333685 7.261291 2 9 0 -1.127515 7.968461 3.817392 3 9 0 3.875580 9.622282 3.827617 4 8 0 3.099145 5.642123 4.899180 5 1 0 3.278954 5.389134 3.971799 6 7 0 5.299223 7.394276 0.962009 7 7 0 4.424376 5.993424 2.492948 8 7 0 4.969132 7.070861 3.098488 9 7 0 2.035430 7.549769 8.474667 10 7 0 -0.329089 9.373846 15.482056 11 6 0 4.644356 6.235756 1.212885 12 6 0 5.481517 7.894422 2.169884 13 6 0 4.924530 7.192400 4.546632 14 6 0 3.516937 6.947939 5.055012 15 6 0 2.405363 8.022707 4.909231 16 6 0 1.045691 7.535077 4.562269 17 6 0 0.101546 8.395028 4.137201 18 6 0 0.338432 9.827059 4.264424 19 6 0 1.627525 10.192315 4.201377 20 6 0 2.655287 9.363443 4.345391 21 6 0 3.040032 7.600905 6.286245 22 6 0 2.257424 6.937838 7.349617 23 6 0 0.953161 5.546250 8.843930 24 6 0 1.296769 6.773818 9.340233 25 6 0 0.946968 7.315624 10.666764 26 6 0 0.339314 6.516330 11.643392 27 6 0 0.007442 7.041403 12.882026 28 6 0 0.286492 8.384012 13.162370 29 6 0 0.898649 9.190807 12.197726 30 6 0 1.225225 8.656074 10.960505 31 6 0 -0.054499 8.932865 14.447550 32 1 0 4.320353 5.552472 0.441564 33 1 0 5.958830 8.830789 2.419604 34 1 0 0.815532 6.482160 4.667140 35 1 0 -0.478143 10.461995 4.602248 36 1 0 3.661853 8.394639 6.688463 37 1 0 0.371195 4.766012 9.311837 38 1 0 0.130355 5.471081 11.442034 39 1 0 -0.461851 6.420069 13.636417 40 1 0 1.113074 10.229609 12.422681 41 1 0 1.699495 9.270405 10.204419 42 1 0 5.293344 8.179789 4.814270 43 1 0 5.569267 6.427046 4.988214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111158 0.000000 3 F 5.954802 5.269363 0.000000 4 O 2.826247 4.944368 4.194373 0.000000 5 H 3.703518 5.108203 4.277416 0.977941 0.000000 6 N 7.600806 7.055910 3.899036 4.838563 4.142574 7 N 5.592181 6.039737 3.905270 2.769404 1.965747 8 N 5.643087 6.204161 2.870058 2.963213 2.539209 9 N 2.567542 5.645329 5.410779 4.189834 5.146893 10 N 9.356389 11.776119 12.392211 11.733534 12.703618 11 C 6.840879 6.565075 4.346998 4.040896 3.192600 12 C 6.907596 6.811686 2.883160 4.265864 3.791391 13 C 4.692700 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913665 2.964327 1.379851 1.913075 15 C 3.667023 3.698146 2.426946 2.479640 2.928762 16 C 3.523424 2.337839 3.592271 2.813087 3.152964 17 C 4.616554 1.339712 3.980619 4.140616 4.377063 18 C 5.541561 2.408988 3.569895 5.053528 5.331742 19 C 5.742106 3.561350 2.349125 4.832892 5.084336 20 C 5.089334 4.066245 1.350631 3.788392 4.040255 21 C 2.868389 4.857858 3.290738 2.400889 3.210245 22 C 1.744223 4.999661 4.714780 2.896897 3.853785 23 C 1.714856 5.955033 7.093516 4.491715 5.401080 24 C 2.544650 6.148666 6.719594 4.924657 5.887825 25 C 3.990478 7.186346 7.789183 6.379460 7.346569 26 C 4.704950 8.093612 9.123511 7.339299 8.292490 27 C 6.080836 9.182328 10.178691 8.674241 9.634569 28 C 6.767274 9.460481 10.077324 9.149278 10.118829 29 C 6.301406 8.708012 8.894213 8.408575 9.369336 30 C 4.984688 7.551971 7.670465 7.023898 7.983277 31 C 8.201369 10.727614 11.344770 10.580446 11.550381 32 H 7.353597 6.849269 5.312865 4.622740 3.684258 33 H 7.406800 7.274181 2.636075 4.949109 4.629906 34 H 2.937760 2.589710 4.464197 2.444257 2.783280 35 H 6.131805 2.693584 4.501120 6.009686 6.344065 36 H 3.746833 5.600244 3.120453 3.330843 4.069390 37 H 2.446242 6.533815 8.120390 5.261257 6.112229 38 H 4.426515 8.121226 9.446614 7.186927 8.107083 39 H 6.781201 9.962625 11.192857 9.467060 10.414475 40 H 7.129267 9.175185 9.048503 9.032861 9.976905 41 H 4.916753 7.105009 6.747056 6.577919 7.510293 42 H 5.281076 6.501220 2.250405 3.355811 3.543343 43 H 4.721241 6.970916 3.798038 2.593363 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143228 0.000000 10 N 15.698037 14.238666 13.664832 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433469 12 C 1.319978 2.199025 1.342794 7.193370 14.600196 13 C 3.609803 2.430086 1.453920 4.889178 12.326504 14 C 4.486472 2.880750 2.439665 3.775063 11.375420 15 C 4.934563 3.746042 3.279895 3.615640 11.003973 16 C 5.574427 4.251388 4.213258 4.035672 11.158532 17 C 6.172455 5.211347 5.150314 4.823690 11.395142 18 C 6.436911 5.876208 5.513566 5.078582 11.246611 19 C 5.639494 5.326518 4.703847 5.040877 11.478325 20 C 4.723907 4.232996 3.487776 4.552423 11.529610 21 C 5.787411 4.346206 3.763531 2.408532 9.952750 22 C 7.089599 5.401373 5.044120 1.299799 8.874725 23 C 9.188479 7.251502 7.173742 2.306892 7.769129 24 C 9.305871 7.568108 7.248024 1.377289 6.864805 25 C 10.636287 8.980638 8.574177 2.458631 5.389956 26 C 11.809464 10.034530 9.734377 3.739736 4.831925 27 C 13.046619 11.337571 10.969815 4.878113 3.509088 28 C 13.227088 11.690747 11.177351 5.072406 2.596085 29 C 12.199751 10.809105 10.191130 4.224506 3.511077 30 C 10.870121 9.435243 8.851048 2.838968 4.834822 31 C 14.590731 13.100121 12.550105 6.477353 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199895 33 H 2.150171 3.226541 2.130195 7.327882 14.507256 34 H 5.887566 4.241430 4.478797 4.138260 11.253196 35 H 7.486000 6.960745 6.590439 5.458456 10.935104 36 H 6.039369 4.893835 4.043425 2.559215 9.706376 37 H 10.045539 8.026959 8.065919 3.349602 7.732666 38 H 11.842584 9.939698 9.776902 4.093351 5.635995 39 H 13.956350 12.175145 11.872955 5.844340 3.485513 40 H 12.526371 11.292014 10.572958 4.859949 3.488831 41 H 10.094555 8.810810 8.125439 2.462821 5.655025 42 H 3.931537 3.305122 2.068512 4.940590 12.117722 43 H 4.149553 2.779416 2.084640 5.089583 12.393343 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616540 1.516420 0.000000 15 C 4.676457 4.121068 2.677142 1.553053 0.000000 16 C 5.084977 5.052641 3.893977 2.587388 1.485555 17 C 5.818178 5.750220 4.987497 3.821170 2.458094 18 C 6.383598 5.879923 5.296542 4.360877 2.818451 19 C 5.804025 4.925498 4.470899 3.850266 2.411076 20 C 4.852980 3.857257 3.146965 2.660951 1.475788 21 C 5.493311 4.794937 2.597010 1.473003 1.573814 22 C 6.621921 6.175715 3.877496 2.617573 2.674754 23 C 8.504892 8.400167 6.078516 4.784724 4.870687 24 C 8.806226 8.377455 6.026148 4.829346 4.735238 25 C 10.208458 9.648529 7.300151 6.183179 5.981310 26 C 11.287496 10.866864 8.476159 7.327368 7.203239 27 C 12.582483 12.059980 9.678809 8.578312 8.383224 28 C 12.899463 12.168102 9.857092 8.844621 8.528449 29 C 11.976200 11.101392 8.873589 7.931221 7.533712 30 C 10.609641 9.796486 7.547514 6.560832 6.197725 31 C 14.300699 13.508031 11.218205 10.242796 9.892363 32 H 1.080182 3.133708 4.461612 4.886380 5.452458 33 H 3.149318 1.080264 2.877211 4.056271 4.413430 34 H 5.162603 5.477424 4.171669 2.768570 2.226983 35 H 7.455794 6.930106 6.315237 5.339873 3.789323 36 H 5.967247 4.896830 2.761733 2.186802 2.209699 37 H 9.274323 9.322543 7.023346 5.725125 5.841818 38 H 11.206980 10.976350 8.572841 7.378624 7.373192 39 H 13.433222 12.999181 10.594045 9.473644 9.324867 40 H 12.412909 11.386669 9.261964 8.416083 7.936772 41 H 9.936245 8.986142 6.835898 5.934082 5.485801 42 H 4.143720 2.666386 1.087470 2.175094 2.893808 43 H 3.891678 3.178659 1.093822 2.118455 3.544384 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364172 1.328181 0.000000 21 C 2.637010 3.726087 4.042545 3.613483 2.649808 22 C 3.097466 4.134106 4.642041 4.571630 3.881652 23 C 4.721929 5.567234 6.298818 6.602575 6.140444 24 C 4.844738 5.579285 6.000377 6.180887 5.787933 25 C 6.109236 6.671960 6.904172 7.109131 6.860880 26 C 7.188819 7.741379 8.087651 8.399759 8.168880 27 C 8.398811 8.849470 9.062698 9.375851 9.234559 28 C 8.675183 9.027071 9.014351 9.239465 9.182025 29 C 7.814299 8.138840 7.978468 8.091717 8.048276 30 C 6.498176 6.920136 6.855299 6.943176 6.804791 31 C 10.044053 10.325547 10.229860 10.459421 10.468140 32 H 5.624442 6.287781 6.981550 6.551005 5.704018 33 H 5.514419 6.119461 5.998732 4.877363 3.860799 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355792 3.681811 2.727956 37 H 5.539048 6.326083 7.147842 7.559096 7.142761 38 H 7.240792 7.868347 8.398567 8.772609 8.478685 39 H 9.265856 9.718693 10.004114 10.373781 10.232457 40 H 8.309700 8.546231 8.204833 8.237469 8.268692 41 H 5.939080 6.334892 6.119305 6.073846 5.937204 42 H 4.303686 5.240183 5.250427 4.226598 2.929203 43 H 4.676740 5.873087 6.280573 5.507603 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096655 4.721580 3.025698 2.507501 1.400684 27 C 7.281069 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485285 5.516005 4.953152 3.763722 2.421258 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829334 7.726952 6.624583 5.707197 4.232345 32 H 6.324207 7.341397 9.051949 9.477344 10.910690 33 H 4.998290 6.448929 8.781622 8.594244 9.768835 34 H 2.970099 3.079346 4.282575 4.706851 6.058666 35 H 4.837276 5.239374 6.648688 6.261107 6.979180 36 H 1.085567 2.128806 4.482898 3.905454 4.935763 37 H 4.930873 3.482096 1.079996 2.211058 2.944124 38 H 6.291624 4.839801 2.726316 2.734084 2.161073 39 H 8.226943 6.869236 5.072845 4.655651 3.406704 40 H 6.948316 6.154776 5.896345 4.634406 3.406191 41 H 4.465015 3.728545 4.034511 2.672443 2.145048 42 H 2.753041 4.145750 6.481581 6.199493 7.340944 43 H 3.075688 4.099444 6.078716 6.108564 7.375714 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724754 32 H 11.927223 13.250782 13.642161 12.773132 11.395626 33 H 11.045992 12.168944 12.156563 11.015749 9.766500 34 H 6.992571 8.273459 8.721574 8.003338 6.670847 35 H 8.112596 8.971676 8.841853 7.823220 6.825705 36 H 6.254489 7.317527 7.301003 6.214593 4.925023 37 H 2.915610 4.249231 5.284288 5.308990 4.310459 38 H 1.084783 2.134150 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149644 1.083514 42 H 8.599211 9.712125 9.736583 8.651644 7.385977 43 H 8.464737 9.675929 9.927449 9.023864 7.714112 31 32 33 34 35 31 C 0.000000 32 H 15.057691 0.000000 33 H 13.447752 4.164686 0.000000 34 H 10.120244 5.568086 6.084487 0.000000 35 H 9.972346 8.027470 6.989949 4.185319 0.000000 36 H 8.620000 6.894584 4.867184 3.980561 5.076005 37 H 6.627174 9.741464 9.759454 4.971500 7.439477 38 H 4.588164 11.771705 11.254465 6.884107 8.488943 39 H 2.671707 14.061521 13.147380 9.059995 9.897154 40 H 2.672988 13.255543 11.202660 8.618603 7.984056 41 H 4.603759 10.770574 8.884736 6.262361 6.127505 42 H 11.043851 5.193271 2.569259 4.791074 6.209950 43 H 11.286493 4.795487 3.539420 4.764884 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604174 2.256738 0.000000 39 H 8.317328 4.704452 2.463048 0.000000 40 H 6.537939 6.330768 4.956913 4.297224 0.000000 41 H 4.120651 4.780235 4.292873 4.957263 2.486895 42 H 2.494097 7.490630 8.827277 10.679381 8.919885 43 H 3.224980 6.962234 8.493964 10.543522 9.465117 41 42 43 41 H 0.000000 42 H 6.569543 0.000000 43 H 7.090037 1.782835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253058 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4343204959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= -0.000058 0.000041 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2235 2151. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3230 3106. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001846 -0.000000470 0.000000222 2 9 -0.000000686 -0.000002778 0.000000394 3 9 -0.000001979 0.000001249 -0.000000301 4 8 0.000001346 0.000000658 -0.000000071 5 1 0.000001410 0.000000801 0.000000024 6 7 -0.000000456 0.000002221 -0.000000376 7 7 0.000000760 0.000001641 -0.000000213 8 7 0.000000012 0.000002083 -0.000000391 9 7 0.000000192 0.000000025 -0.000000010 10 7 -0.000000407 -0.000001631 0.000000255 11 6 0.000000322 0.000001807 -0.000000277 12 6 -0.000000939 0.000002537 -0.000000416 13 6 0.000000081 0.000002095 -0.000000278 14 6 0.000000271 0.000000917 -0.000000145 15 6 -0.000000629 0.000000206 0.000000037 16 6 -0.000000179 -0.000001009 0.000000148 17 6 -0.000000959 -0.000001767 0.000000161 18 6 -0.000002149 -0.000001499 0.000000178 19 6 -0.000002512 -0.000000610 -0.000000038 20 6 -0.000001735 0.000000240 -0.000000176 21 6 -0.000000072 0.000000710 -0.000000188 22 6 0.000000588 0.000000081 0.000000026 23 6 0.000001880 -0.000000943 0.000000236 24 6 0.000000960 -0.000000619 0.000000165 25 6 0.000000698 -0.000000822 0.000000133 26 6 0.000001407 -0.000001306 0.000000312 27 6 0.000001171 -0.000001565 0.000000263 28 6 0.000000117 -0.000001192 0.000000245 29 6 -0.000000633 -0.000000774 0.000000055 30 6 -0.000000332 -0.000000525 0.000000094 31 6 -0.000000146 -0.000001475 0.000000141 32 1 0.000000855 0.000001457 -0.000000149 33 1 -0.000001544 0.000002842 -0.000000511 34 1 0.000000604 -0.000001187 0.000000223 35 1 -0.000002572 -0.000002259 0.000000174 36 1 -0.000000690 0.000001165 -0.000000219 37 1 0.000002585 -0.000001329 0.000000322 38 1 0.000002236 -0.000001412 0.000000346 39 1 0.000001762 -0.000001827 0.000000358 40 1 -0.000001456 -0.000000608 0.000000005 41 1 -0.000000967 -0.000000238 0.000000002 42 1 -0.000000742 0.000002421 -0.000000417 43 1 0.000000679 0.000002692 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002842 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000022 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 78 139 DE= 1.82D-12 DEPred=-1.18D-11 R=-1.54D-01 Trust test=-1.54D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00126 0.00276 0.00413 0.00850 0.01051 Eigenvalues --- 0.01339 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02005 0.02080 0.02098 Eigenvalues --- 0.02127 0.02148 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03670 0.04556 0.05169 0.05781 Eigenvalues --- 0.05803 0.06122 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08912 0.09229 0.10391 0.12299 Eigenvalues --- 0.13353 0.14386 0.15307 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16208 0.17255 0.18312 0.20428 0.21602 Eigenvalues --- 0.22002 0.22316 0.22633 0.22963 0.23750 Eigenvalues --- 0.23828 0.24271 0.24525 0.24680 0.25023 Eigenvalues --- 0.25155 0.25706 0.25960 0.27348 0.28765 Eigenvalues --- 0.29197 0.29868 0.30645 0.31472 0.32634 Eigenvalues --- 0.33285 0.33494 0.34275 0.34650 0.34906 Eigenvalues --- 0.35129 0.35228 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35914 0.35924 Eigenvalues --- 0.36092 0.36819 0.37791 0.40037 0.42340 Eigenvalues --- 0.42493 0.42669 0.45754 0.46099 0.46131 Eigenvalues --- 0.46715 0.47920 0.48569 0.48980 0.49597 Eigenvalues --- 0.51028 0.51627 0.52109 0.52415 0.53860 Eigenvalues --- 0.55105 0.55936 0.57047 0.59536 0.61154 Eigenvalues --- 0.64384 0.67377 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.22862702D-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= 1.25639700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 -0.00000 0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 0.00000 0.00000 0.00000 0.00000 2.49440 R9 2.55240 -0.00000 0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05502 R20 2.06702 -0.00000 0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 0.00000 0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 -0.00000 0.00000 -0.00000 -0.00000 2.80729 R24 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 0.00000 0.00000 0.00000 0.00000 2.04633 R28 2.75344 -0.00000 0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 -0.00000 0.00000 -0.00000 -0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 0.00000 0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91040 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27737 -0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A9 2.00083 0.00000 0.00000 -0.00000 -0.00000 2.00083 A10 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 -0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 -0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 -0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 0.00000 0.00000 -0.00000 -0.00000 1.97768 A22 2.01263 0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 -0.00000 0.00000 -0.00000 -0.00000 2.11921 A25 2.10516 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2.06842 A44 2.18236 0.00000 0.00000 0.00000 0.00000 2.18236 A45 2.03573 -0.00000 0.00000 -0.00000 -0.00000 2.03573 A46 2.13696 0.00000 0.00000 -0.00000 -0.00000 2.13696 A47 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A49 1.99360 -0.00000 0.00000 -0.00000 -0.00000 1.99360 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A52 1.93317 -0.00000 0.00000 0.00000 0.00000 1.93317 A53 2.10219 -0.00000 0.00000 -0.00000 -0.00000 2.10219 A54 2.24781 0.00000 0.00000 0.00000 0.00000 2.24781 A55 1.99575 0.00000 0.00000 -0.00000 -0.00000 1.99575 A56 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07767 A57 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 A58 2.11805 0.00000 0.00000 0.00000 0.00000 2.11805 A59 2.08656 -0.00000 0.00000 -0.00000 -0.00000 2.08656 A60 2.07858 0.00000 0.00000 -0.00000 -0.00000 2.07858 A61 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A65 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A66 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A67 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 0.00000 0.00000 2.09173 A69 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A71 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A72 2.10356 -0.00000 0.00000 -0.00000 -0.00000 2.10356 A73 2.10538 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 -0.00000 0.00000 -0.00000 -0.00000 3.14172 D1 0.01120 -0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D3 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12431 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0.00000 0.00000 1.19222 D23 2.26931 -0.00000 0.00000 0.00000 0.00000 2.26931 D24 0.12001 0.00000 0.00000 0.00000 0.00000 0.12002 D25 -1.95876 0.00000 0.00000 0.00000 0.00000 -1.95876 D26 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D27 -3.13675 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D28 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.18935 0.00000 0.00000 0.00000 0.00000 1.18935 D31 -1.32372 0.00000 0.00000 0.00000 0.00000 -1.32371 D32 -2.62643 0.00000 0.00000 0.00000 0.00000 -2.62643 D33 -2.98732 0.00000 0.00000 0.00000 0.00000 -2.98732 D34 0.78280 -0.00000 0.00000 0.00000 0.00000 0.78280 D35 -0.51991 0.00000 0.00000 0.00000 0.00000 -0.51991 D36 -0.88286 -0.00000 0.00000 0.00000 0.00000 -0.88286 D37 2.88726 -0.00000 0.00000 0.00000 0.00000 2.88726 D38 1.58455 0.00000 0.00000 0.00000 0.00000 1.58455 D39 -0.04596 -0.00000 0.00000 -0.00000 -0.00000 -0.04596 D40 -2.56342 0.00000 0.00000 0.00000 0.00000 -2.56341 D41 2.45548 0.00000 0.00000 -0.00000 -0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38610 -0.00000 0.00000 -0.00000 -0.00000 -2.38610 D46 0.20133 -0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 0.00000 0.00000 0.00000 0.00000 -2.89082 D48 0.26532 0.00000 0.00000 0.00000 0.00000 0.26532 D49 -0.30398 -0.00000 0.00000 0.00000 0.00000 -0.30398 D50 2.85215 -0.00000 0.00000 0.00000 0.00000 2.85216 D51 2.26905 0.00000 0.00000 0.00000 0.00000 2.26905 D52 -0.85800 0.00000 0.00000 0.00000 0.00000 -0.85800 D53 0.10421 -0.00000 0.00000 -0.00000 -0.00000 0.10421 D54 3.08565 0.00000 0.00000 -0.00000 -0.00000 3.08565 D55 -2.44255 0.00000 0.00000 -0.00000 -0.00000 -2.44255 D56 0.53889 0.00000 0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 -0.00000 0.00000 -0.00000 -0.00000 1.27786 D58 -2.02389 0.00000 0.00000 -0.00000 -0.00000 -2.02389 D59 -0.19088 -0.00000 0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 -0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 -0.00000 0.00000 -0.00000 -0.00000 -0.20460 D65 -0.01794 0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 -0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51686 0.00000 0.00000 0.00000 0.00000 0.51686 D70 -2.40518 0.00000 0.00000 0.00000 0.00000 -2.40518 D71 -0.28359 -0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71971 0.00000 0.00000 0.00000 0.00000 2.71971 D74 -0.25449 -0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14573 0.00000 0.00000 0.00001 0.00001 -0.14572 D76 2.98316 0.00000 0.00000 0.00001 0.00001 2.98317 D77 1.17052 0.00000 0.00000 0.00001 0.00001 1.17053 D78 -1.98378 0.00000 0.00000 0.00001 0.00001 -1.98377 D79 -2.75771 0.00000 0.00000 0.00001 0.00001 -2.75770 D80 0.37118 0.00000 0.00000 0.00001 0.00001 0.37119 D81 0.01200 -0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12438 0.00000 0.00000 -0.00000 -0.00000 -3.12438 D84 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D85 -3.00623 -0.00000 0.00000 -0.00003 -0.00003 -3.00626 D86 0.13604 -0.00000 0.00000 -0.00003 -0.00003 0.13601 D87 0.14408 -0.00000 0.00000 -0.00003 -0.00003 0.14405 D88 -2.99684 -0.00000 0.00000 -0.00003 -0.00003 -2.99686 D89 -3.13339 0.00000 0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 0.00000 -0.00000 -0.00000 0.01860 D91 0.00753 -0.00000 0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 0.00000 -0.00000 -0.00000 -3.12367 D93 3.13487 -0.00000 0.00000 0.00000 0.00000 3.13488 D94 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 -0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D99 3.12748 0.00000 0.00000 0.00000 0.00000 3.12748 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D103 3.13524 0.00000 0.00000 0.00000 0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 0.00000 0.00000 -0.00340 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D108 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D109 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D110 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D111 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D112 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.898303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578321 5.333676 7.261299 2 9 0 -1.127516 7.968449 3.817402 3 9 0 3.875576 9.622282 3.827619 4 8 0 3.099152 5.642121 4.899179 5 1 0 3.278957 5.389134 3.971798 6 7 0 5.299215 7.394287 0.962004 7 7 0 4.424372 5.993431 2.492942 8 7 0 4.969130 7.070867 3.098484 9 7 0 2.035434 7.549766 8.474667 10 7 0 -0.329102 9.373857 15.482047 11 6 0 4.644348 6.235767 1.212880 12 6 0 5.481511 7.894430 2.169881 13 6 0 4.924532 7.192402 4.546628 14 6 0 3.516940 6.947938 5.055012 15 6 0 2.405364 8.022704 4.909235 16 6 0 1.045693 7.535070 4.562276 17 6 0 0.101545 8.395019 4.137208 18 6 0 0.338428 9.827051 4.264429 19 6 0 1.627519 10.192310 4.201380 20 6 0 2.655284 9.363441 4.345394 21 6 0 3.040038 7.600902 6.286246 22 6 0 2.257432 6.937834 7.349620 23 6 0 0.953177 5.546242 8.843937 24 6 0 1.296776 6.773815 9.340235 25 6 0 0.946970 7.315624 10.666764 26 6 0 0.339289 6.516339 11.643383 27 6 0 0.007413 7.041414 12.882015 28 6 0 0.286487 8.384018 13.162365 29 6 0 0.898670 9.190803 12.197731 30 6 0 1.225249 8.656067 10.960512 31 6 0 -0.054509 8.932874 14.447543 32 1 0 4.320342 5.552484 0.441557 33 1 0 5.958826 8.830796 2.419601 34 1 0 0.815536 6.482153 4.667149 35 1 0 -0.478149 10.461985 4.602254 36 1 0 3.661859 8.394637 6.688463 37 1 0 0.371218 4.766001 9.311846 38 1 0 0.130308 5.471095 11.442019 39 1 0 -0.461901 6.420088 13.636399 40 1 0 1.113112 10.229600 12.422690 41 1 0 1.699539 9.270392 10.204432 42 1 0 5.293345 8.179791 4.814267 43 1 0 5.569271 6.427048 4.988207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111165 0.000000 3 F 5.954803 5.269364 0.000000 4 O 2.826247 4.944367 4.194373 0.000000 5 H 3.703519 5.108199 4.277416 0.977941 0.000000 6 N 7.600808 7.055907 3.899034 4.838565 4.142576 7 N 5.592183 6.039731 3.905266 2.769405 1.965748 8 N 5.643088 6.204159 2.870056 2.963214 2.539210 9 N 2.567542 5.645323 5.410776 4.189835 5.146893 10 N 9.356389 11.776102 12.392204 11.733536 12.703619 11 C 6.840881 6.565069 4.346994 4.040897 3.192602 12 C 6.907597 6.811685 2.883158 4.265865 3.791393 13 C 4.692699 6.145022 2.742553 2.420677 2.508012 14 C 3.351386 4.913664 2.964326 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928761 16 C 3.523429 2.337839 3.592272 2.813086 3.152963 17 C 4.616561 1.339712 3.980620 4.140616 4.377060 18 C 5.541568 2.408988 3.569895 5.053528 5.331739 19 C 5.742111 3.561350 2.349125 4.832892 5.084333 20 C 5.089337 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857859 3.290737 2.400890 3.210244 22 C 1.744223 4.999660 4.714779 2.896898 3.853785 23 C 1.714856 5.955034 7.093516 4.491716 5.401081 24 C 2.544650 6.148661 6.719592 4.924659 5.887826 25 C 3.990478 7.186337 7.789179 6.379462 7.346570 26 C 4.704950 8.093585 9.123507 7.339304 8.292494 27 C 6.080836 9.182302 10.178685 8.674245 9.634572 28 C 6.767275 9.460467 10.077318 9.149280 10.118830 29 C 6.301406 8.708013 8.894207 8.408574 9.369335 30 C 4.984689 7.551976 7.670460 7.023897 7.983276 31 C 8.201370 10.727598 11.344762 10.580448 11.550382 32 H 7.353600 6.849261 5.312861 4.622741 3.684259 33 H 7.406801 7.274182 2.636076 4.949110 4.629908 34 H 2.937763 2.589710 4.464198 2.444257 2.783279 35 H 6.131813 2.693583 4.501120 6.009687 6.344062 36 H 3.746832 5.600245 3.120451 3.330843 4.069389 37 H 2.446241 6.533819 8.120390 5.261258 6.112230 38 H 4.426516 8.121187 9.446611 7.186934 8.107090 39 H 6.781202 9.962588 11.192851 9.467066 10.414480 40 H 7.129268 9.175196 9.048496 9.032859 9.976902 41 H 4.916753 7.105030 6.747052 6.577915 7.510290 42 H 5.281074 6.501220 2.250405 3.355811 3.543343 43 H 4.721239 6.970915 3.798037 2.593362 2.712175 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143229 0.000000 10 N 15.698035 14.238667 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193370 14.600195 13 C 3.609803 2.430086 1.453920 4.889180 12.326507 14 C 4.486473 2.880749 2.439665 3.775063 11.375420 15 C 4.934563 3.746040 3.279895 3.615636 11.003966 16 C 5.574426 4.251384 4.213257 4.035667 11.158521 17 C 6.172451 5.211340 5.150312 4.823685 11.395129 18 C 6.436906 5.876202 5.513563 5.078578 11.246596 19 C 5.639489 5.326512 4.703844 5.040874 11.478313 20 C 4.723904 4.232991 3.487774 4.552419 11.529601 21 C 5.787411 4.346205 3.763531 2.408533 9.952749 22 C 7.089600 5.401374 5.044121 1.299799 8.874725 23 C 9.188481 7.251504 7.173743 2.306892 7.769130 24 C 9.305872 7.568109 7.248026 1.377289 6.864805 25 C 10.636287 8.980639 8.574179 2.458631 5.389956 26 C 11.809467 10.034535 9.734384 3.739738 4.831925 27 C 13.046621 11.337575 10.969821 4.878114 3.509088 28 C 13.227087 11.690748 11.177353 5.072406 2.596084 29 C 12.199747 10.809102 10.191127 4.224505 3.511077 30 C 10.870117 9.435240 8.851044 2.838965 4.834822 31 C 14.590729 13.100121 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587246 16.199893 33 H 2.150171 3.226541 2.130195 7.327883 14.507254 34 H 5.887568 4.241429 4.478798 4.138254 11.253185 35 H 7.485995 6.960738 6.590436 5.458452 10.935087 36 H 6.039368 4.893834 4.043424 2.559216 9.706377 37 H 10.045541 8.026960 8.065920 3.349602 7.732669 38 H 11.842591 9.939708 9.776913 4.093355 5.635994 39 H 13.956353 12.175152 11.872963 5.844341 3.485513 40 H 12.526364 11.292009 10.572951 4.859946 3.488831 41 H 10.094549 8.810804 8.125431 2.462816 5.655025 42 H 3.931536 3.305122 2.068511 4.940592 12.117724 43 H 4.149553 2.779418 2.084640 5.089588 12.393352 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676455 4.121068 2.677142 1.553054 0.000000 16 C 5.084974 5.052641 3.893977 2.587388 1.485555 17 C 5.818172 5.750218 4.987496 3.821169 2.458094 18 C 6.383590 5.879921 5.296542 4.360878 2.818451 19 C 5.804018 4.925495 4.470898 3.850266 2.411076 20 C 4.852975 3.857255 3.146965 2.660951 1.475788 21 C 5.493310 4.794937 2.597010 1.473003 1.573814 22 C 6.621921 6.175715 3.877497 2.617573 2.674753 23 C 8.504894 8.400168 6.078516 4.784725 4.870687 24 C 8.806227 8.377456 6.026151 4.829347 4.735235 25 C 10.208458 9.648529 7.300154 6.183179 5.981306 26 C 11.287500 10.866869 8.476169 7.327372 7.203232 27 C 12.582485 12.059983 9.678818 8.578315 8.383216 28 C 12.899462 12.168101 9.857095 8.844622 8.528443 29 C 11.976197 11.101388 8.873587 7.931219 7.533708 30 C 10.609638 9.796482 7.547510 6.560830 6.197723 31 C 14.300697 13.508030 11.218208 10.242796 9.892356 32 H 1.080182 3.133708 4.461612 4.886380 5.452456 33 H 3.149318 1.080264 2.877211 4.056272 4.413432 34 H 5.162604 5.477426 4.171669 2.768569 2.226983 35 H 7.455786 6.930103 6.315237 5.339874 3.789324 36 H 5.967245 4.896829 2.761732 2.186802 2.209698 37 H 9.274325 9.322544 7.023346 5.725125 5.841819 38 H 11.206987 10.976360 8.572857 7.378631 7.373184 39 H 13.433226 12.999187 10.594057 9.473648 9.324858 40 H 12.412904 11.386661 9.261957 8.416079 7.936770 41 H 9.936240 8.986134 6.835887 5.934077 5.485802 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891679 3.178659 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328181 0.000000 21 C 2.637010 3.726088 4.042546 3.613485 2.649809 22 C 3.097465 4.134106 4.642042 4.571631 3.881652 23 C 4.721929 5.567235 6.298820 6.602576 6.140445 24 C 4.844734 5.579281 6.000374 6.180884 5.787931 25 C 6.109229 6.671952 6.904164 7.109125 6.860875 26 C 7.188803 7.741359 8.087631 8.399744 8.168871 27 C 8.398795 8.849449 9.062677 9.375836 9.234550 28 C 8.675173 9.027059 9.014339 9.239455 9.182017 29 C 7.814297 8.138840 7.978468 8.091715 8.048272 30 C 6.498176 6.920140 6.855303 6.943178 6.804789 31 C 10.044043 10.325534 10.229846 10.459409 10.468131 32 H 5.624438 6.287773 6.981541 6.550996 5.704012 33 H 5.514421 6.119462 5.998732 4.877363 3.860800 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380039 4.355794 3.681813 2.727956 37 H 5.539050 6.326087 7.147847 7.559099 7.142762 38 H 7.240772 7.868318 8.398539 8.772591 8.478675 39 H 9.265836 9.718665 10.004086 10.373760 10.232445 40 H 8.309702 8.546238 8.204841 8.237472 8.268690 41 H 5.939089 6.334909 6.119324 6.073858 5.937207 42 H 4.303686 5.240183 5.250427 4.226599 2.929203 43 H 4.676739 5.873086 6.280573 5.507603 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096658 4.721582 3.025698 2.507502 1.400684 27 C 7.281071 5.973333 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210208 4.268737 2.793873 29 C 6.485283 5.516003 4.953154 3.763722 2.421258 30 C 5.124021 4.129924 3.771595 2.484610 1.400184 31 C 8.829334 7.726951 6.624584 5.707197 4.232345 32 H 6.324206 7.341397 9.051951 9.477345 10.910690 33 H 4.998290 6.448930 8.781623 8.594245 9.768835 34 H 2.970098 3.079344 4.282573 4.706845 6.058657 35 H 4.837279 5.239376 6.648691 6.261104 6.979172 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930873 3.482096 1.079996 2.211059 2.944125 38 H 6.291628 4.839805 2.726314 2.734085 2.161074 39 H 8.226946 6.869238 5.072844 4.655651 3.406704 40 H 6.948312 6.154774 5.896347 4.634406 3.406192 41 H 4.465010 3.728542 4.034514 2.672443 2.145048 42 H 2.753040 4.145750 6.481580 6.199494 7.340946 43 H 3.075689 4.099445 6.078717 6.108569 7.375720 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250783 13.642160 12.773129 11.395623 33 H 11.045997 12.168948 12.156562 11.015743 9.766495 34 H 6.992555 8.273442 8.721564 8.003334 6.670846 35 H 8.112572 8.971650 8.841839 7.823222 6.825712 36 H 6.254495 7.317531 7.301004 6.214590 4.925019 37 H 2.915608 4.249231 5.284290 5.308994 4.310462 38 H 1.084783 2.134149 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154487 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599220 9.712133 9.736585 8.651639 7.385971 43 H 8.464754 9.675945 9.927457 9.023863 7.714109 31 32 33 34 35 31 C 0.000000 32 H 15.057689 0.000000 33 H 13.447750 4.164686 0.000000 34 H 10.120233 5.568085 6.084490 0.000000 35 H 9.972330 8.027460 6.989949 4.185319 0.000000 36 H 8.620000 6.894582 4.867183 3.980560 5.076008 37 H 6.627176 9.741466 9.759454 4.971499 7.439483 38 H 4.588164 11.771710 11.254475 6.884086 8.488909 39 H 2.671707 14.061523 13.147387 9.059975 9.897119 40 H 2.672988 13.255538 11.202651 8.618604 7.984068 41 H 4.603759 10.770570 8.884726 6.262367 6.127530 42 H 11.043853 5.193271 2.569259 4.791074 6.209951 43 H 11.286501 4.795488 3.539419 4.764883 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556748 0.000000 38 H 6.604183 2.256731 0.000000 39 H 8.317334 4.704450 2.463047 0.000000 40 H 6.537932 6.330773 4.956913 4.297225 0.000000 41 H 4.120641 4.780239 4.292873 4.957262 2.486895 42 H 2.494097 7.490629 8.827292 10.679393 8.919875 43 H 3.224980 6.962233 8.493989 10.543544 9.465110 41 42 43 41 H 0.000000 42 H 6.569531 0.000000 43 H 7.090024 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253061 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4345042684 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000029 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1225 352. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1852 690. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001842 -0.000000518 0.000000097 2 9 -0.000000662 -0.000002775 0.000000381 3 9 -0.000001984 0.000001238 -0.000000332 4 8 0.000001298 0.000000657 0.000000013 5 1 0.000001434 0.000000768 -0.000000085 6 7 -0.000000601 0.000002254 -0.000000341 7 7 0.000000702 0.000001564 -0.000000245 8 7 -0.000000087 0.000002092 -0.000000236 9 7 0.000000178 -0.000000089 0.000000205 10 7 -0.000000398 -0.000001624 0.000000290 11 6 0.000000440 0.000001787 -0.000000216 12 6 -0.000000774 0.000002486 -0.000000524 13 6 0.000000018 0.000002126 -0.000000321 14 6 0.000000308 0.000001034 -0.000000222 15 6 -0.000000550 0.000000051 -0.000000040 16 6 -0.000000298 -0.000001005 0.000000132 17 6 -0.000001012 -0.000001835 0.000000255 18 6 -0.000002026 -0.000001518 0.000000087 19 6 -0.000002401 -0.000000677 -0.000000013 20 6 -0.000001845 0.000000449 -0.000000140 21 6 -0.000000108 0.000000684 -0.000000135 22 6 0.000000546 0.000000067 0.000000012 23 6 0.000001902 -0.000000764 0.000000261 24 6 0.000000968 -0.000000559 0.000000136 25 6 0.000000689 -0.000000828 0.000000121 26 6 0.000001494 -0.000001219 0.000000239 27 6 0.000001226 -0.000001347 0.000000344 28 6 0.000000105 -0.000001211 0.000000266 29 6 -0.000000736 -0.000000862 0.000000149 30 6 -0.000000421 -0.000000623 0.000000087 31 6 -0.000000107 -0.000001568 -0.000000045 32 1 0.000000864 0.000001465 -0.000000158 33 1 -0.000001545 0.000002880 -0.000000504 34 1 0.000000622 -0.000001204 0.000000210 35 1 -0.000002624 -0.000002225 0.000000213 36 1 -0.000000639 0.000001238 -0.000000187 37 1 0.000002568 -0.000001344 0.000000328 38 1 0.000002298 -0.000001463 0.000000357 39 1 0.000001817 -0.000001837 0.000000368 40 1 -0.000001495 -0.000000625 -0.000000017 41 1 -0.000000998 -0.000000223 -0.000000027 42 1 -0.000000726 0.000002460 -0.000000398 43 1 0.000000719 0.000002641 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002880 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000055 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 78 140 DE= -9.55D-12 DEPred=-2.90D-12 R= 3.29D+00 Trust test= 3.29D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00123 0.00276 0.00415 0.00851 0.01051 Eigenvalues --- 0.01340 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01903 0.01926 0.02004 0.02080 0.02098 Eigenvalues --- 0.02127 0.02147 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02378 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03672 0.04562 0.05167 0.05782 Eigenvalues --- 0.05804 0.06128 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08914 0.09229 0.10402 0.12300 Eigenvalues --- 0.13353 0.14393 0.15307 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16209 0.17256 0.18315 0.20427 0.21604 Eigenvalues --- 0.22002 0.22316 0.22636 0.22964 0.23750 Eigenvalues --- 0.23828 0.24271 0.24524 0.24680 0.25024 Eigenvalues --- 0.25155 0.25711 0.25960 0.27357 0.28768 Eigenvalues --- 0.29200 0.29869 0.30645 0.31480 0.32644 Eigenvalues --- 0.33284 0.33494 0.34275 0.34649 0.34906 Eigenvalues --- 0.35129 0.35227 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35915 0.35924 Eigenvalues --- 0.36093 0.36820 0.37804 0.40034 0.42340 Eigenvalues --- 0.42493 0.42668 0.45753 0.46104 0.46130 Eigenvalues --- 0.46717 0.47921 0.48569 0.48985 0.49598 Eigenvalues --- 0.51027 0.51633 0.52111 0.52417 0.53861 Eigenvalues --- 0.55105 0.55937 0.57052 0.59536 0.61162 Eigenvalues --- 0.64383 0.67388 1.29751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-7.27998468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14824 0.85176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 -0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 -0.00000 0.00000 -0.00000 2.55232 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 0.00000 0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 0.00000 0.00000 2.49440 R9 2.55240 0.00000 0.00000 -0.00000 0.00000 2.55240 R10 2.49678 -0.00000 -0.00000 0.00000 0.00000 2.49678 R11 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R12 2.74751 -0.00000 -0.00000 0.00000 -0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 -0.00000 0.00000 -0.00000 2.60270 R15 2.18757 0.00000 -0.00000 0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 0.00000 2.04125 R17 2.04140 0.00000 0.00000 -0.00000 0.00000 2.04140 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05502 0.00000 0.00000 -0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 -0.00000 0.00000 2.06702 R21 2.93485 0.00000 -0.00000 0.00000 -0.00000 2.93485 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 0.00000 0.00000 -0.00000 0.00000 2.80729 R24 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 0.00000 2.97408 R26 2.54350 0.00000 -0.00000 0.00000 -0.00000 2.54350 R27 2.04633 0.00000 -0.00000 0.00000 0.00000 2.04633 R28 2.75344 0.00000 0.00000 -0.00000 0.00000 2.75344 R29 2.53473 -0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 -0.00000 0.00000 2.05630 R31 2.50990 -0.00000 -0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 -0.00000 0.00000 -0.00000 2.79200 R33 2.05142 0.00000 0.00000 -0.00000 0.00000 2.05142 R34 2.58506 -0.00000 -0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 0.00000 2.04090 R36 2.78733 -0.00000 -0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 -0.00000 0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 -0.00000 0.00000 -0.00000 2.64596 R39 2.61852 -0.00000 0.00000 -0.00000 0.00000 2.61852 R40 2.04994 0.00000 0.00000 -0.00000 0.00000 2.04994 R41 2.64498 -0.00000 -0.00000 0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R43 2.64304 -0.00000 0.00000 -0.00000 0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.04754 -0.00000 0.00000 -0.00000 0.00000 2.04755 A1 1.55200 -0.00000 -0.00000 0.00000 0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 0.00000 1.87155 A3 1.79405 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3.08565 D55 -2.44255 0.00000 0.00000 -0.00000 0.00000 -2.44255 D56 0.53889 0.00000 0.00000 -0.00000 0.00000 0.53889 D57 1.27786 0.00000 0.00000 -0.00000 0.00000 1.27786 D58 -2.02389 0.00000 0.00000 -0.00000 0.00000 -2.02389 D59 -0.19088 0.00000 0.00000 -0.00000 0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 -0.00000 0.00000 -2.54820 D61 2.32854 0.00000 -0.00000 -0.00000 -0.00000 2.32854 D62 -0.02878 0.00000 -0.00000 0.00000 -0.00000 -0.02878 D63 3.13831 0.00000 -0.00000 0.00000 0.00000 3.13831 D64 -0.20460 0.00000 0.00000 -0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 -0.00000 0.00000 -0.01794 D66 2.92234 0.00000 0.00000 -0.00000 0.00000 2.92234 D67 -2.82167 0.00000 0.00000 0.00000 0.00000 -2.82167 D68 0.53948 0.00000 0.00000 -0.00000 0.00000 0.53948 D69 0.51686 -0.00000 -0.00000 0.00000 0.00000 0.51687 D70 -2.40518 -0.00000 -0.00000 0.00000 0.00000 -2.40517 D71 -0.28359 0.00000 0.00000 -0.00000 -0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 D73 2.71971 -0.00000 -0.00000 0.00000 -0.00000 2.71971 D74 -0.25449 0.00000 -0.00000 0.00000 -0.00000 -0.25449 D75 -0.14572 0.00000 -0.00001 0.00000 -0.00000 -0.14572 D76 2.98317 -0.00000 -0.00001 0.00000 -0.00000 2.98316 D77 1.17053 0.00000 -0.00001 0.00000 -0.00000 1.17052 D78 -1.98377 -0.00000 -0.00001 0.00000 -0.00000 -1.98377 D79 -2.75770 0.00000 -0.00001 0.00000 -0.00000 -2.75770 D80 0.37119 0.00000 -0.00001 0.00000 -0.00000 0.37118 D81 0.01200 -0.00000 0.00000 -0.00000 0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12438 -0.00000 0.00000 0.00000 0.00000 -3.12438 D84 0.00885 0.00000 0.00000 -0.00000 0.00000 0.00885 D85 -3.00626 0.00000 0.00002 0.00000 0.00002 -3.00623 D86 0.13601 0.00000 0.00002 0.00000 0.00002 0.13604 D87 0.14405 0.00000 0.00002 0.00000 0.00003 0.14407 D88 -2.99686 0.00000 0.00002 0.00000 0.00003 -2.99684 D89 -3.13339 -0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01860 0.00000 0.00000 0.00000 0.00000 0.01860 D91 0.00753 -0.00000 0.00000 -0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 -0.00000 0.00000 -3.12367 D93 3.13488 -0.00000 -0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 -0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 -0.00000 -0.00000 -0.00000 -0.00605 D96 3.13671 0.00000 -0.00000 0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 -0.00000 0.00000 -0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D99 3.12748 -0.00000 -0.00000 0.00000 -0.00000 3.12748 D100 -0.00910 -0.00000 -0.00000 0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 -0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 -0.00000 0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D107 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.229865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578310 5.333680 7.261295 2 9 0 -1.127515 7.968462 3.817399 3 9 0 3.875582 9.622281 3.827620 4 8 0 3.099146 5.642121 4.899178 5 1 0 3.278951 5.389134 3.971797 6 7 0 5.299219 7.394281 0.962006 7 7 0 4.424371 5.993427 2.492943 8 7 0 4.969130 7.070862 3.098485 9 7 0 2.035433 7.549766 8.474667 10 7 0 -0.329099 9.373852 15.482049 11 6 0 4.644349 6.235762 1.212881 12 6 0 5.481515 7.894424 2.169883 13 6 0 4.924531 7.192398 4.546630 14 6 0 3.516938 6.947937 5.055011 15 6 0 2.405365 8.022706 4.909234 16 6 0 1.045692 7.535076 4.562274 17 6 0 0.101547 8.395028 4.137206 18 6 0 0.338434 9.827059 4.264430 19 6 0 1.627526 10.192314 4.201382 20 6 0 2.655289 9.363442 4.345395 21 6 0 3.040036 7.600901 6.286246 22 6 0 2.257428 6.937835 7.349618 23 6 0 0.953168 5.546245 8.843934 24 6 0 1.296772 6.773816 9.340234 25 6 0 0.946969 7.315623 10.666764 26 6 0 0.339312 6.516331 11.643392 27 6 0 0.007437 7.041405 12.882024 28 6 0 0.286488 8.384015 13.162366 29 6 0 0.898647 9.190809 12.197723 30 6 0 1.225226 8.656073 10.960504 31 6 0 -0.054507 8.932870 14.447545 32 1 0 4.320344 5.552481 0.441558 33 1 0 5.958831 8.830789 2.419604 34 1 0 0.815533 6.482159 4.667144 35 1 0 -0.478141 10.461995 4.602256 36 1 0 3.661858 8.394635 6.688464 37 1 0 0.371203 4.766007 9.311841 38 1 0 0.130352 5.471082 11.442034 39 1 0 -0.461858 6.420073 13.636415 40 1 0 1.113072 10.229610 12.422677 41 1 0 1.699498 9.270404 10.204417 42 1 0 5.293346 8.179786 4.814268 43 1 0 5.569268 6.427042 4.988209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954803 5.269364 0.000000 4 O 2.826247 4.944368 4.194373 0.000000 5 H 3.703519 5.108200 4.277416 0.977941 0.000000 6 N 7.600808 7.055910 3.899035 4.838565 4.142576 7 N 5.592183 6.039733 3.905267 2.769405 1.965748 8 N 5.643088 6.204160 2.870057 2.963214 2.539210 9 N 2.567542 5.645325 5.410777 4.189835 5.146893 10 N 9.356389 11.776106 12.392206 11.733535 12.703618 11 C 6.840881 6.565072 4.346996 4.040897 3.192602 12 C 6.907597 6.811686 2.883159 4.265865 3.791392 13 C 4.692700 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964327 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928761 16 C 3.523427 2.337839 3.592271 2.813086 3.152963 17 C 4.616558 1.339712 3.980619 4.140616 4.377060 18 C 5.541565 2.408988 3.569895 5.053528 5.331740 19 C 5.742109 3.561350 2.349125 4.832892 5.084334 20 C 5.089336 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857858 3.290738 2.400890 3.210244 22 C 1.744223 4.999660 4.714779 2.896898 3.853785 23 C 1.714856 5.955033 7.093516 4.491716 5.401081 24 C 2.544650 6.148663 6.719593 4.924658 5.887826 25 C 3.990478 7.186340 7.789181 6.379461 7.346570 26 C 4.704950 8.093604 9.123509 7.339301 8.292492 27 C 6.080836 9.182319 10.178688 8.674243 9.634571 28 C 6.767274 9.460471 10.077320 9.149279 10.118830 29 C 6.301406 8.708002 8.894208 8.408576 9.369336 30 C 4.984688 7.551963 7.670461 7.023899 7.983277 31 C 8.201369 10.727602 11.344765 10.580447 11.550381 32 H 7.353600 6.849265 5.312862 4.622741 3.684259 33 H 7.406801 7.274183 2.636076 4.949110 4.629907 34 H 2.937762 2.589710 4.464198 2.444257 2.783279 35 H 6.131810 2.693584 4.501120 6.009686 6.344063 36 H 3.746833 5.600244 3.120452 3.330844 4.069389 37 H 2.446242 6.533817 8.120390 5.261258 6.112230 38 H 4.426516 8.121219 9.446613 7.186929 8.107086 39 H 6.781202 9.962614 11.192854 9.467062 10.414477 40 H 7.129267 9.175175 9.048498 9.032861 9.976904 41 H 4.916752 7.105003 6.747051 6.577919 7.510292 42 H 5.281075 6.501220 2.250405 3.355811 3.543343 43 H 4.721240 6.970916 3.798038 2.593362 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143229 0.000000 10 N 15.698036 14.238667 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433469 12 C 1.319978 2.199025 1.342794 7.193370 14.600196 13 C 3.609803 2.430086 1.453920 4.889179 12.326507 14 C 4.486473 2.880749 2.439665 3.775063 11.375420 15 C 4.934564 3.746040 3.279895 3.615638 11.003968 16 C 5.574427 4.251385 4.213257 4.035669 11.158524 17 C 6.172454 5.211343 5.150313 4.823686 11.395132 18 C 6.436909 5.876204 5.513565 5.078579 11.246599 19 C 5.639492 5.326514 4.703845 5.040874 11.478315 20 C 4.723906 4.232993 3.487774 4.552420 11.529603 21 C 5.787412 4.346206 3.763531 2.408533 9.952750 22 C 7.089600 5.401374 5.044121 1.299799 8.874725 23 C 9.188481 7.251504 7.173743 2.306892 7.769129 24 C 9.305872 7.568109 7.248026 1.377289 6.864805 25 C 10.636287 8.980639 8.574178 2.458631 5.389956 26 C 11.809465 10.034533 9.734379 3.739736 4.831925 27 C 13.046620 11.337573 10.969817 4.878113 3.509088 28 C 13.227087 11.690748 11.177352 5.072406 2.596084 29 C 12.199750 10.809105 10.191131 4.224506 3.511077 30 C 10.870120 9.435242 8.851048 2.838967 4.834822 31 C 14.590730 13.100121 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199894 33 H 2.150171 3.226541 2.130195 7.327882 14.507255 34 H 5.887568 4.241429 4.478798 4.138257 11.253188 35 H 7.485999 6.960741 6.590438 5.458452 10.935089 36 H 6.039369 4.893835 4.043424 2.559216 9.706377 37 H 10.045541 8.026960 8.065920 3.349602 7.732667 38 H 11.842587 9.939702 9.776905 4.093351 5.635995 39 H 13.956351 12.175148 11.872957 5.844340 3.485513 40 H 12.526368 11.292013 10.572957 4.859948 3.488831 41 H 10.094553 8.810808 8.125438 2.462820 5.655025 42 H 3.931536 3.305122 2.068511 4.940591 12.117724 43 H 4.149552 2.779418 2.084640 5.089587 12.393349 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676456 4.121068 2.677142 1.553053 0.000000 16 C 5.084976 5.052642 3.893977 2.587388 1.485555 17 C 5.818175 5.750220 4.987496 3.821170 2.458094 18 C 6.383594 5.879923 5.296542 4.360877 2.818451 19 C 5.804021 4.925497 4.470898 3.850265 2.411076 20 C 4.852977 3.857256 3.146965 2.660951 1.475788 21 C 5.493310 4.794937 2.597010 1.473003 1.573814 22 C 6.621921 6.175715 3.877497 2.617573 2.674753 23 C 8.504894 8.400168 6.078516 4.784725 4.870687 24 C 8.806227 8.377456 6.026150 4.829346 4.735236 25 C 10.208459 9.648529 7.300152 6.183179 5.981307 26 C 11.287498 10.866865 8.476162 7.327370 7.203237 27 C 12.582484 12.059981 9.678812 8.578313 8.383220 28 C 12.899463 12.168102 9.857094 8.844622 8.528445 29 C 11.976199 11.101391 8.873591 7.931221 7.533707 30 C 10.609640 9.796486 7.547515 6.560832 6.197721 31 C 14.300698 13.508031 11.218207 10.242796 9.892358 32 H 1.080182 3.133708 4.461612 4.886380 5.452457 33 H 3.149318 1.080264 2.877211 4.056272 4.413432 34 H 5.162604 5.477426 4.171669 2.768570 2.226983 35 H 7.455790 6.930105 6.315237 5.339873 3.789323 36 H 5.967246 4.896829 2.761733 2.186802 2.209698 37 H 9.274325 9.322545 7.023346 5.725125 5.841819 38 H 11.206983 10.976353 8.572845 7.378626 7.373191 39 H 13.433225 12.999183 10.594048 9.473645 9.324864 40 H 12.412907 11.386667 9.261965 8.416083 7.936767 41 H 9.936243 8.986141 6.835898 5.934082 5.485797 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891679 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328181 0.000000 21 C 2.637010 3.726088 4.042545 3.613484 2.649809 22 C 3.097465 4.134106 4.642041 4.571631 3.881652 23 C 4.721930 5.567235 6.298818 6.602575 6.140445 24 C 4.844736 5.579283 6.000374 6.180884 5.787931 25 C 6.109232 6.671955 6.904166 7.109126 6.860877 26 C 7.188814 7.741373 8.087645 8.399754 8.168877 27 C 8.398805 8.849463 9.062690 9.375845 9.234555 28 C 8.675176 9.027062 9.014341 9.239457 9.182020 29 C 7.814293 8.138831 7.978458 8.091709 8.048271 30 C 6.498170 6.920130 6.855291 6.943170 6.804787 31 C 10.044046 10.325537 10.229849 10.459412 10.468134 32 H 5.624440 6.287777 6.981545 6.551000 5.704014 33 H 5.514421 6.119463 5.998733 4.877364 3.860801 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355793 3.681811 2.727956 37 H 5.539049 6.326085 7.147844 7.559097 7.142761 38 H 7.240789 7.868342 8.398561 8.772605 8.478683 39 H 9.265850 9.718685 10.004105 10.373774 10.232452 40 H 8.309693 8.546222 8.204822 8.237460 8.268686 41 H 5.939075 6.334886 6.119298 6.073840 5.937200 42 H 4.303686 5.240183 5.250427 4.226598 2.929203 43 H 4.676740 5.873087 6.280573 5.507603 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096656 4.721581 3.025698 2.507501 1.400684 27 C 7.281070 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485285 5.516004 4.953153 3.763722 2.421258 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324207 7.341398 9.051952 9.477346 10.910691 33 H 4.998290 6.448930 8.781623 8.594245 9.768835 34 H 2.970099 3.079345 4.282575 4.706848 6.058661 35 H 4.837277 5.239374 6.648689 6.261104 6.979173 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930874 3.482096 1.079996 2.211058 2.944124 38 H 6.291624 4.839802 2.726316 2.734084 2.161074 39 H 8.226944 6.869236 5.072844 4.655651 3.406704 40 H 6.948315 6.154776 5.896345 4.634406 3.406191 41 H 4.465014 3.728544 4.034511 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199493 7.340945 43 H 3.075688 4.099445 6.078717 6.108567 7.375718 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250783 13.642161 12.773131 11.395625 33 H 11.045993 12.168944 12.156563 11.015748 9.766499 34 H 6.992566 8.273453 8.721568 8.003331 6.670841 35 H 8.112588 8.971665 8.841841 7.823208 6.825696 36 H 6.254490 7.317528 7.301003 6.214594 4.925023 37 H 2.915610 4.249232 5.284288 5.308991 4.310459 38 H 1.084783 2.134149 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599213 9.712127 9.736584 8.651645 7.385977 43 H 8.464743 9.675935 9.927455 9.023869 7.714116 31 32 33 34 35 31 C 0.000000 32 H 15.057690 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120237 5.568086 6.084489 0.000000 35 H 9.972332 8.027465 6.989951 4.185319 0.000000 36 H 8.620001 6.894583 4.867184 3.980560 5.076006 37 H 6.627174 9.741466 9.759455 4.971500 7.439479 38 H 4.588164 11.771709 11.254467 6.884103 8.488936 39 H 2.671707 14.061523 13.147382 9.059989 9.897143 40 H 2.672988 13.255540 11.202658 8.618596 7.984043 41 H 4.603759 10.770571 8.884734 6.262355 6.127497 42 H 11.043853 5.193271 2.569259 4.791074 6.209951 43 H 11.286499 4.795488 3.539419 4.764883 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604175 2.256737 0.000000 39 H 8.317329 4.704452 2.463048 0.000000 40 H 6.537939 6.330769 4.956913 4.297225 0.000000 41 H 4.120650 4.780235 4.292873 4.957263 2.486895 42 H 2.494097 7.490630 8.827279 10.679383 8.919885 43 H 3.224980 6.962234 8.493970 10.543529 9.465121 41 42 43 41 H 0.000000 42 H 6.569543 0.000000 43 H 7.090039 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344381205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2493. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2418 2002. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2318 1625. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 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 0.000001867 -0.000000448 0.000000186 2 9 -0.000000647 -0.000002769 0.000000393 3 9 -0.000002016 0.000001246 -0.000000310 4 8 0.000001323 0.000000667 -0.000000053 5 1 0.000001419 0.000000783 0.000000000 6 7 -0.000000535 0.000002307 -0.000000386 7 7 0.000000743 0.000001616 -0.000000163 8 7 -0.000000028 0.000002103 -0.000000344 9 7 0.000000257 0.000000011 -0.000000069 10 7 -0.000000386 -0.000001653 0.000000207 11 6 0.000000384 0.000001779 -0.000000227 12 6 -0.000000851 0.000002450 -0.000000424 13 6 0.000000051 0.000002125 -0.000000340 14 6 0.000000263 0.000000940 -0.000000135 15 6 -0.000000555 0.000000152 -0.000000034 16 6 -0.000000252 -0.000001023 0.000000139 17 6 -0.000001048 -0.000001783 0.000000218 18 6 -0.000002184 -0.000001593 0.000000110 19 6 -0.000002412 -0.000000497 -0.000000040 20 6 -0.000001717 0.000000255 -0.000000119 21 6 -0.000000092 0.000000664 -0.000000094 22 6 0.000000561 0.000000100 0.000000039 23 6 0.000001881 -0.000000962 0.000000181 24 6 0.000000957 -0.000000613 0.000000126 25 6 0.000000678 -0.000000811 0.000000168 26 6 0.000001393 -0.000001301 0.000000336 27 6 0.000001170 -0.000001451 0.000000293 28 6 0.000000117 -0.000001242 0.000000209 29 6 -0.000000664 -0.000000807 0.000000120 30 6 -0.000000336 -0.000000503 0.000000094 31 6 -0.000000162 -0.000001465 0.000000191 32 1 0.000000851 0.000001459 -0.000000170 33 1 -0.000001549 0.000002849 -0.000000521 34 1 0.000000624 -0.000001173 0.000000215 35 1 -0.000002591 -0.000002244 0.000000186 36 1 -0.000000676 0.000001184 -0.000000221 37 1 0.000002579 -0.000001337 0.000000341 38 1 0.000002257 -0.000001440 0.000000333 39 1 0.000001772 -0.000001821 0.000000356 40 1 -0.000001456 -0.000000620 0.000000004 41 1 -0.000000952 -0.000000238 -0.000000026 42 1 -0.000000734 0.000002431 -0.000000406 43 1 0.000000695 0.000002670 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002849 RMS 0.000001137 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 0.000000017 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 78 141 DE= 5.00D-12 DEPred=-2.23D-11 R=-2.24D-01 Trust test=-2.24D-01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00126 0.00276 0.00413 0.00850 0.01051 Eigenvalues --- 0.01339 0.01637 0.01683 0.01690 0.01818 Eigenvalues --- 0.01902 0.01926 0.02004 0.02080 0.02098 Eigenvalues --- 0.02127 0.02148 0.02156 0.02185 0.02198 Eigenvalues --- 0.02208 0.02246 0.02288 0.02377 0.02476 Eigenvalues --- 0.02531 0.02549 0.02628 0.02654 0.03307 Eigenvalues --- 0.03439 0.03670 0.04557 0.05169 0.05781 Eigenvalues --- 0.05803 0.06122 0.06353 0.07144 0.07471 Eigenvalues --- 0.08306 0.08912 0.09229 0.10391 0.12298 Eigenvalues --- 0.13353 0.14385 0.15307 0.15825 0.15948 Eigenvalues --- 0.16004 0.16014 0.16032 0.16036 0.16149 Eigenvalues --- 0.16208 0.17255 0.18312 0.20428 0.21603 Eigenvalues --- 0.22002 0.22315 0.22633 0.22964 0.23750 Eigenvalues --- 0.23828 0.24271 0.24525 0.24680 0.25023 Eigenvalues --- 0.25155 0.25707 0.25960 0.27349 0.28763 Eigenvalues --- 0.29196 0.29868 0.30645 0.31474 0.32632 Eigenvalues --- 0.33285 0.33494 0.34275 0.34650 0.34906 Eigenvalues --- 0.35129 0.35228 0.35327 0.35393 0.35441 Eigenvalues --- 0.35466 0.35538 0.35647 0.35914 0.35924 Eigenvalues --- 0.36092 0.36819 0.37794 0.40035 0.42339 Eigenvalues --- 0.42493 0.42667 0.45754 0.46098 0.46131 Eigenvalues --- 0.46715 0.47919 0.48569 0.48980 0.49597 Eigenvalues --- 0.51028 0.51627 0.52109 0.52415 0.53860 Eigenvalues --- 0.55105 0.55937 0.57045 0.59536 0.61152 Eigenvalues --- 0.64385 0.67374 1.29751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.06758638D-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: 0.90548 0.09452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 -0.00000 -0.00000 -0.00000 -0.00000 3.29610 R2 3.24061 -0.00000 -0.00000 -0.00000 -0.00000 3.24061 R3 2.53169 -0.00000 -0.00000 -0.00000 -0.00000 2.53169 R4 2.55232 0.00000 0.00000 0.00000 0.00000 2.55232 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60754 -0.00000 -0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 0.00000 0.00000 0.00000 0.00000 2.55914 R8 2.49440 -0.00000 -0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 -0.00000 -0.00000 -0.00000 -0.00000 2.55240 R10 2.49678 0.00000 -0.00000 0.00000 0.00000 2.49678 R11 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R12 2.74751 -0.00000 0.00000 -0.00000 -0.00000 2.74751 R13 2.45626 -0.00000 -0.00000 -0.00000 -0.00000 2.45626 R14 2.60270 0.00000 0.00000 0.00000 0.00000 2.60270 R15 2.18757 -0.00000 0.00000 -0.00000 -0.00000 2.18757 R16 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 -0.00000 -0.00000 0.00000 0.00000 2.05502 R20 2.06702 -0.00000 -0.00000 -0.00000 -0.00000 2.06702 R21 2.93485 0.00000 0.00000 0.00000 0.00000 2.93485 R22 2.78357 -0.00000 -0.00000 -0.00000 -0.00000 2.78357 R23 2.80729 0.00000 -0.00000 0.00000 -0.00000 2.80729 R24 2.78884 0.00000 -0.00000 -0.00000 -0.00000 2.78884 R25 2.97408 -0.00000 -0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R27 2.04633 -0.00000 -0.00000 0.00000 -0.00000 2.04633 R28 2.75344 -0.00000 -0.00000 -0.00000 -0.00000 2.75344 R29 2.53473 0.00000 0.00000 0.00000 0.00000 2.53473 R30 2.05630 -0.00000 -0.00000 -0.00000 -0.00000 2.05630 R31 2.50990 0.00000 0.00000 0.00000 0.00000 2.50990 R32 2.79200 -0.00000 0.00000 -0.00000 -0.00000 2.79200 R33 2.05142 -0.00000 -0.00000 0.00000 0.00000 2.05142 R34 2.58506 0.00000 0.00000 0.00000 0.00000 2.58506 R35 2.04090 -0.00000 -0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 0.00000 0.00000 0.00000 0.00000 2.78733 R37 2.64691 0.00000 0.00000 0.00000 0.00000 2.64691 R38 2.64596 0.00000 0.00000 0.00000 0.00000 2.64596 R39 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R40 2.04994 -0.00000 -0.00000 0.00000 0.00000 2.04994 R41 2.64498 -0.00000 0.00000 -0.00000 -0.00000 2.64498 R42 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R43 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R44 2.71832 -0.00000 0.00000 -0.00000 -0.00000 2.71832 R45 2.62074 0.00000 0.00000 -0.00000 0.00000 2.62074 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.04755 0.00000 -0.00000 0.00000 0.00000 2.04755 A1 1.55200 0.00000 -0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 -0.00000 -0.00000 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-0.00000 3.08565 D55 -2.44255 0.00000 -0.00000 -0.00000 -0.00000 -2.44255 D56 0.53889 -0.00000 -0.00000 -0.00000 -0.00000 0.53889 D57 1.27786 0.00000 -0.00000 -0.00000 -0.00000 1.27786 D58 -2.02389 -0.00000 -0.00000 -0.00000 -0.00000 -2.02389 D59 -0.19088 0.00000 -0.00000 -0.00000 -0.00000 -0.19088 D60 -2.54820 0.00000 -0.00000 -0.00000 -0.00000 -2.54820 D61 2.32854 0.00000 0.00000 -0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 -0.00000 -0.00000 -0.00000 3.13831 D64 -0.20460 0.00000 -0.00000 0.00000 -0.00000 -0.20460 D65 -0.01794 -0.00000 -0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 0.00000 -0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 -0.00000 -0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 -0.00000 -0.00000 -0.00000 -0.00000 0.53948 D69 0.51687 -0.00000 -0.00000 -0.00000 -0.00000 0.51686 D70 -2.40517 -0.00000 -0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 -0.00000 0.00000 -0.00000 -0.00000 2.71971 D74 -0.25449 -0.00000 0.00000 0.00000 0.00000 -0.25449 D75 -0.14572 0.00000 0.00000 0.00000 0.00000 -0.14572 D76 2.98316 0.00000 0.00000 0.00000 0.00000 2.98317 D77 1.17052 0.00000 0.00000 0.00000 0.00000 1.17053 D78 -1.98377 0.00000 0.00000 0.00000 0.00000 -1.98377 D79 -2.75770 0.00000 0.00000 0.00000 0.00000 -2.75770 D80 0.37118 0.00000 0.00000 0.00000 0.00000 0.37119 D81 0.01200 -0.00000 -0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 0.00000 0.00000 -3.13796 D83 -3.12438 -0.00000 -0.00000 -0.00000 -0.00000 -3.12438 D84 0.00885 -0.00000 -0.00000 0.00000 -0.00000 0.00885 D85 -3.00623 -0.00000 -0.00000 0.00000 -0.00000 -3.00624 D86 0.13604 -0.00000 -0.00000 0.00000 -0.00000 0.13604 D87 0.14407 -0.00000 -0.00000 0.00000 -0.00000 0.14407 D88 -2.99684 -0.00000 -0.00000 0.00000 -0.00000 -2.99684 D89 -3.13339 -0.00000 -0.00000 -0.00000 -0.00000 -3.13339 D90 0.01860 -0.00000 -0.00000 -0.00000 -0.00000 0.01860 D91 0.00753 -0.00000 -0.00000 -0.00000 -0.00000 0.00753 D92 -3.12367 -0.00000 -0.00000 0.00000 -0.00000 -3.12367 D93 3.13487 0.00000 0.00000 0.00000 0.00000 3.13487 D94 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D95 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D96 3.13671 0.00000 0.00000 0.00000 0.00000 3.13671 D97 -0.00385 -0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D99 3.12748 0.00000 0.00000 -0.00000 0.00000 3.12748 D100 -0.00910 0.00000 0.00000 0.00000 0.00000 -0.00910 D101 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D102 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 0.00000 0.00000 -0.00000 0.00000 -0.00340 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 -0.00000 -0.00000 0.00000 0.00000 0.00093 D110 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D111 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D112 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.097298D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7442 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7149 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3397 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3506 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3799 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3542 -DE/DX = 0.0 ! ! R8 R(6,12) 1.32 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3507 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3212 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3428 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4539 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2998 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3773 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1576 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0802 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5164 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0875 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0938 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5531 -DE/DX = 0.0 ! ! R22 R(14,21) 1.473 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4856 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4758 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5738 -DE/DX = 0.0 ! ! R26 R(16,17) 1.346 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0829 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4571 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3413 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0881 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3282 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4775 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0856 -DE/DX = 0.0 ! ! R34 R(23,24) 1.368 -DE/DX = 0.0 ! ! R35 R(23,37) 1.08 -DE/DX = 0.0 ! ! R36 R(24,25) 1.475 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4007 -DE/DX = 0.0 ! ! R38 R(25,30) 1.4002 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3857 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0848 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3997 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0842 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3986 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4385 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3868 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0843 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0835 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9229 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.2319 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.7917 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7615 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4577 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0566 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.4839 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7357 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.6388 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6356 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7255 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3484 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9406 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7082 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.4211 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.0971 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9976 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.2516 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3971 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6364 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.3127 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.315 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.5743 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.422 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.6165 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.7339 -DE/DX = 0.0 ! ! A27 A(14,15,20) 122.9126 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.3446 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.0435 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.6291 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.4019 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.4119 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.1809 -DE/DX = 0.0 ! ! A34 A(2,17,16) 121.03 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8768 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.099 -DE/DX = 0.0 ! ! A37 A(17,18,19) 114.8205 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.593 -DE/DX = 0.0 ! ! A39 A(19,18,35) 125.2332 -DE/DX = 0.0 ! ! A40 A(18,19,20) 124.6558 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.2668 -DE/DX = 0.0 ! ! A42 A(3,20,19) 122.5458 -DE/DX = 0.0 ! ! A43 A(15,20,19) 118.5117 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.0402 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.6389 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.4389 -DE/DX = 0.0 ! ! A47 A(15,21,36) 111.052 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.4006 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.2246 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.6295 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.1423 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7627 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.4464 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.7902 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.348 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0414 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.6089 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.3551 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.5511 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.0938 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7261 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.2644 -DE/DX = 0.0 ! ! A63 A(27,26,38) 119.0068 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.6551 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.5643 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.7799 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.162 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8471 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.9907 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.732 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.7427 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.5253 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.6297 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9069 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.4634 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9621 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.007 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.6419 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.9516 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.72 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.01 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -49.974 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 96.3129 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 166.2356 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.445 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5594 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4134 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -178.9867 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0095 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.5568 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2876 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7166 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2698 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.1603 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.7763 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.3461 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -49.4403 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -172.5859 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 68.309 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 130.0221 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 6.8764 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -112.2287 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.3716 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.7228 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.2078 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.7678 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.1445 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -75.8432 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -150.4832 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.161 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 44.8513 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -29.7887 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.5844 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 165.4279 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 90.7879 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.6335 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.8728 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.6885 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.5508 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.2073 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.4565 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -136.7137 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.5355 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -165.6318 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 15.2015 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -17.4169 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 163.4164 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 130.0069 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -49.1597 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 5.9707 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 176.7947 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -139.948 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 30.876 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 73.2158 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -115.9602 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -10.9368 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.0013 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 133.4156 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -1.649 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.8118 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.7225 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.028 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.4377 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -161.6697 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 30.9098 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 29.6142 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -137.8064 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -16.2485 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 150.2118 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 155.8277 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.5811 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -8.3493 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 170.9227 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 67.0661 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -113.6619 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -158.0048 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 21.2673 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.6875 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.7917 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.0138 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.507 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -172.2445 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 7.7944 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 8.2549 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -171.7062 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.5298 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.0656 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.4315 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.9731 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.6151 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.3177 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.3469 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.7204 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2205 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9334 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.1915 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.5214 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0793 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.91 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.6359 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.1948 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1623 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9084 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9928 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0779 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0535 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9852 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8752 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578310 5.333680 7.261295 2 9 0 -1.127515 7.968462 3.817399 3 9 0 3.875582 9.622281 3.827620 4 8 0 3.099146 5.642121 4.899178 5 1 0 3.278951 5.389134 3.971797 6 7 0 5.299219 7.394281 0.962006 7 7 0 4.424371 5.993427 2.492943 8 7 0 4.969130 7.070862 3.098485 9 7 0 2.035433 7.549766 8.474667 10 7 0 -0.329099 9.373852 15.482049 11 6 0 4.644349 6.235762 1.212881 12 6 0 5.481515 7.894424 2.169883 13 6 0 4.924531 7.192398 4.546630 14 6 0 3.516938 6.947937 5.055011 15 6 0 2.405365 8.022706 4.909234 16 6 0 1.045692 7.535076 4.562274 17 6 0 0.101547 8.395028 4.137206 18 6 0 0.338434 9.827059 4.264430 19 6 0 1.627526 10.192314 4.201382 20 6 0 2.655289 9.363442 4.345395 21 6 0 3.040036 7.600901 6.286246 22 6 0 2.257428 6.937835 7.349618 23 6 0 0.953168 5.546245 8.843934 24 6 0 1.296772 6.773816 9.340234 25 6 0 0.946969 7.315623 10.666764 26 6 0 0.339312 6.516331 11.643392 27 6 0 0.007437 7.041405 12.882024 28 6 0 0.286488 8.384015 13.162366 29 6 0 0.898647 9.190809 12.197723 30 6 0 1.225226 8.656073 10.960504 31 6 0 -0.054507 8.932870 14.447545 32 1 0 4.320344 5.552481 0.441558 33 1 0 5.958831 8.830789 2.419604 34 1 0 0.815533 6.482159 4.667144 35 1 0 -0.478141 10.461995 4.602256 36 1 0 3.661858 8.394635 6.688464 37 1 0 0.371203 4.766007 9.311841 38 1 0 0.130352 5.471082 11.442034 39 1 0 -0.461858 6.420073 13.636415 40 1 0 1.113072 10.229610 12.422677 41 1 0 1.699498 9.270404 10.204417 42 1 0 5.293346 8.179786 4.814268 43 1 0 5.569268 6.427042 4.988209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954803 5.269364 0.000000 4 O 2.826247 4.944368 4.194373 0.000000 5 H 3.703519 5.108200 4.277416 0.977941 0.000000 6 N 7.600808 7.055910 3.899035 4.838565 4.142576 7 N 5.592183 6.039733 3.905267 2.769405 1.965748 8 N 5.643088 6.204160 2.870057 2.963214 2.539210 9 N 2.567542 5.645325 5.410777 4.189835 5.146893 10 N 9.356389 11.776106 12.392206 11.733535 12.703618 11 C 6.840881 6.565072 4.346996 4.040897 3.192602 12 C 6.907597 6.811686 2.883159 4.265865 3.791392 13 C 4.692700 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964327 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928761 16 C 3.523427 2.337839 3.592271 2.813086 3.152963 17 C 4.616558 1.339712 3.980619 4.140616 4.377060 18 C 5.541565 2.408988 3.569895 5.053528 5.331740 19 C 5.742109 3.561350 2.349125 4.832892 5.084334 20 C 5.089336 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857858 3.290738 2.400890 3.210244 22 C 1.744223 4.999660 4.714779 2.896898 3.853785 23 C 1.714856 5.955033 7.093516 4.491716 5.401081 24 C 2.544650 6.148663 6.719593 4.924658 5.887826 25 C 3.990478 7.186340 7.789181 6.379461 7.346570 26 C 4.704950 8.093604 9.123509 7.339301 8.292492 27 C 6.080836 9.182319 10.178688 8.674243 9.634571 28 C 6.767274 9.460471 10.077320 9.149279 10.118830 29 C 6.301406 8.708002 8.894208 8.408576 9.369336 30 C 4.984688 7.551963 7.670461 7.023899 7.983277 31 C 8.201369 10.727602 11.344765 10.580447 11.550381 32 H 7.353600 6.849265 5.312862 4.622741 3.684259 33 H 7.406801 7.274183 2.636076 4.949110 4.629907 34 H 2.937762 2.589710 4.464198 2.444257 2.783279 35 H 6.131810 2.693584 4.501120 6.009686 6.344063 36 H 3.746833 5.600244 3.120452 3.330844 4.069389 37 H 2.446242 6.533817 8.120390 5.261258 6.112230 38 H 4.426516 8.121219 9.446613 7.186929 8.107086 39 H 6.781202 9.962614 11.192854 9.467062 10.414477 40 H 7.129267 9.175175 9.048498 9.032861 9.976904 41 H 4.916752 7.105003 6.747051 6.577919 7.510292 42 H 5.281075 6.501220 2.250405 3.355811 3.543343 43 H 4.721240 6.970916 3.798038 2.593362 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143229 0.000000 10 N 15.698036 14.238667 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433469 12 C 1.319978 2.199025 1.342794 7.193370 14.600196 13 C 3.609803 2.430086 1.453920 4.889179 12.326507 14 C 4.486473 2.880749 2.439665 3.775063 11.375420 15 C 4.934564 3.746040 3.279895 3.615638 11.003968 16 C 5.574427 4.251385 4.213257 4.035669 11.158524 17 C 6.172454 5.211343 5.150313 4.823686 11.395132 18 C 6.436909 5.876204 5.513565 5.078579 11.246599 19 C 5.639492 5.326514 4.703845 5.040874 11.478315 20 C 4.723906 4.232993 3.487774 4.552420 11.529603 21 C 5.787412 4.346206 3.763531 2.408533 9.952750 22 C 7.089600 5.401374 5.044121 1.299799 8.874725 23 C 9.188481 7.251504 7.173743 2.306892 7.769129 24 C 9.305872 7.568109 7.248026 1.377289 6.864805 25 C 10.636287 8.980639 8.574178 2.458631 5.389956 26 C 11.809465 10.034533 9.734379 3.739736 4.831925 27 C 13.046620 11.337573 10.969817 4.878113 3.509088 28 C 13.227087 11.690748 11.177352 5.072406 2.596084 29 C 12.199750 10.809105 10.191131 4.224506 3.511077 30 C 10.870120 9.435242 8.851048 2.838967 4.834822 31 C 14.590730 13.100121 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199894 33 H 2.150171 3.226541 2.130195 7.327882 14.507255 34 H 5.887568 4.241429 4.478798 4.138257 11.253188 35 H 7.485999 6.960741 6.590438 5.458452 10.935089 36 H 6.039369 4.893835 4.043424 2.559216 9.706377 37 H 10.045541 8.026960 8.065920 3.349602 7.732667 38 H 11.842587 9.939702 9.776905 4.093351 5.635995 39 H 13.956351 12.175148 11.872957 5.844340 3.485513 40 H 12.526368 11.292013 10.572957 4.859948 3.488831 41 H 10.094553 8.810808 8.125438 2.462820 5.655025 42 H 3.931536 3.305122 2.068511 4.940591 12.117724 43 H 4.149552 2.779418 2.084640 5.089587 12.393349 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676456 4.121068 2.677142 1.553053 0.000000 16 C 5.084976 5.052642 3.893977 2.587388 1.485555 17 C 5.818175 5.750220 4.987496 3.821170 2.458094 18 C 6.383594 5.879923 5.296542 4.360877 2.818451 19 C 5.804021 4.925497 4.470898 3.850265 2.411076 20 C 4.852977 3.857256 3.146965 2.660951 1.475788 21 C 5.493310 4.794937 2.597010 1.473003 1.573814 22 C 6.621921 6.175715 3.877497 2.617573 2.674753 23 C 8.504894 8.400168 6.078516 4.784725 4.870687 24 C 8.806227 8.377456 6.026150 4.829346 4.735236 25 C 10.208459 9.648529 7.300152 6.183179 5.981307 26 C 11.287498 10.866865 8.476162 7.327370 7.203237 27 C 12.582484 12.059981 9.678812 8.578313 8.383220 28 C 12.899463 12.168102 9.857094 8.844622 8.528445 29 C 11.976199 11.101391 8.873591 7.931221 7.533707 30 C 10.609640 9.796486 7.547515 6.560832 6.197721 31 C 14.300698 13.508031 11.218207 10.242796 9.892358 32 H 1.080182 3.133708 4.461612 4.886380 5.452457 33 H 3.149318 1.080264 2.877211 4.056272 4.413432 34 H 5.162604 5.477426 4.171669 2.768570 2.226983 35 H 7.455790 6.930105 6.315237 5.339873 3.789323 36 H 5.967246 4.896829 2.761733 2.186802 2.209698 37 H 9.274325 9.322545 7.023346 5.725125 5.841819 38 H 11.206983 10.976353 8.572845 7.378626 7.373191 39 H 13.433225 12.999183 10.594048 9.473645 9.324864 40 H 12.412907 11.386667 9.261965 8.416083 7.936767 41 H 9.936243 8.986141 6.835898 5.934082 5.485797 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891679 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328181 0.000000 21 C 2.637010 3.726088 4.042545 3.613484 2.649809 22 C 3.097465 4.134106 4.642041 4.571631 3.881652 23 C 4.721930 5.567235 6.298818 6.602575 6.140445 24 C 4.844736 5.579283 6.000374 6.180884 5.787931 25 C 6.109232 6.671955 6.904166 7.109126 6.860877 26 C 7.188814 7.741373 8.087645 8.399754 8.168877 27 C 8.398805 8.849463 9.062690 9.375845 9.234555 28 C 8.675176 9.027062 9.014341 9.239457 9.182020 29 C 7.814293 8.138831 7.978458 8.091709 8.048271 30 C 6.498170 6.920130 6.855291 6.943170 6.804787 31 C 10.044046 10.325537 10.229849 10.459412 10.468134 32 H 5.624440 6.287777 6.981545 6.551000 5.704014 33 H 5.514421 6.119463 5.998733 4.877364 3.860801 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355793 3.681811 2.727956 37 H 5.539049 6.326085 7.147844 7.559097 7.142761 38 H 7.240789 7.868342 8.398561 8.772605 8.478683 39 H 9.265850 9.718685 10.004105 10.373774 10.232452 40 H 8.309693 8.546222 8.204822 8.237460 8.268686 41 H 5.939075 6.334886 6.119298 6.073840 5.937200 42 H 4.303686 5.240183 5.250427 4.226598 2.929203 43 H 4.676740 5.873087 6.280573 5.507603 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096656 4.721581 3.025698 2.507501 1.400684 27 C 7.281070 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485285 5.516004 4.953153 3.763722 2.421258 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324207 7.341398 9.051952 9.477346 10.910691 33 H 4.998290 6.448930 8.781623 8.594245 9.768835 34 H 2.970099 3.079345 4.282575 4.706848 6.058661 35 H 4.837277 5.239374 6.648689 6.261104 6.979173 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930874 3.482096 1.079996 2.211058 2.944124 38 H 6.291624 4.839802 2.726316 2.734084 2.161074 39 H 8.226944 6.869236 5.072844 4.655651 3.406704 40 H 6.948315 6.154776 5.896345 4.634406 3.406191 41 H 4.465014 3.728544 4.034511 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199493 7.340945 43 H 3.075688 4.099445 6.078717 6.108567 7.375718 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250783 13.642161 12.773131 11.395625 33 H 11.045993 12.168944 12.156563 11.015748 9.766499 34 H 6.992566 8.273453 8.721568 8.003331 6.670841 35 H 8.112588 8.971665 8.841841 7.823208 6.825696 36 H 6.254490 7.317528 7.301003 6.214594 4.925023 37 H 2.915610 4.249232 5.284288 5.308991 4.310459 38 H 1.084783 2.134149 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599213 9.712127 9.736584 8.651645 7.385977 43 H 8.464743 9.675935 9.927455 9.023869 7.714116 31 32 33 34 35 31 C 0.000000 32 H 15.057690 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120237 5.568086 6.084489 0.000000 35 H 9.972332 8.027465 6.989951 4.185319 0.000000 36 H 8.620001 6.894583 4.867184 3.980560 5.076006 37 H 6.627174 9.741466 9.759455 4.971500 7.439479 38 H 4.588164 11.771709 11.254467 6.884103 8.488936 39 H 2.671707 14.061523 13.147382 9.059989 9.897143 40 H 2.672988 13.255540 11.202658 8.618596 7.984043 41 H 4.603759 10.770571 8.884734 6.262355 6.127497 42 H 11.043853 5.193271 2.569259 4.791074 6.209951 43 H 11.286499 4.795488 3.539419 4.764883 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604175 2.256737 0.000000 39 H 8.317329 4.704452 2.463048 0.000000 40 H 6.537939 6.330769 4.956913 4.297225 0.000000 41 H 4.120650 4.780235 4.292873 4.957263 2.486895 42 H 2.494097 7.490630 8.827279 10.679383 8.919885 43 H 3.224980 6.962234 8.493970 10.543529 9.465121 41 42 43 41 H 0.000000 42 H 6.569543 0.000000 43 H 7.090039 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97538 -25.28610 -25.27340 -19.67663 -14.87260 Alpha occ. eigenvalues -- -14.81201 -14.78017 -14.76787 -14.76749 -10.66577 Alpha occ. eigenvalues -- -10.66131 -10.65084 -10.64223 -10.63372 -10.62893 Alpha occ. eigenvalues -- -10.61473 -10.61412 -10.61048 -10.60431 -10.60085 Alpha occ. eigenvalues -- -10.59548 -10.59311 -10.59125 -10.58719 -10.58068 Alpha occ. eigenvalues -- -10.57912 -10.57877 -10.57445 -10.56885 -10.55105 Alpha occ. eigenvalues -- -8.32078 -6.24047 -6.23817 -6.23630 -1.38204 Alpha occ. eigenvalues -- -1.37326 -1.22312 -1.19601 -1.09674 -1.03318 Alpha occ. eigenvalues -- -1.01917 -1.01659 -0.98593 -0.96865 -0.95438 Alpha occ. eigenvalues -- -0.91151 -0.90679 -0.86656 -0.86493 -0.85772 Alpha occ. eigenvalues -- -0.84816 -0.81636 -0.75152 -0.73610 -0.73252 Alpha occ. eigenvalues -- -0.71836 -0.71175 -0.70880 -0.69886 -0.66658 Alpha occ. eigenvalues -- -0.65369 -0.64417 -0.64069 -0.63814 -0.62230 Alpha occ. eigenvalues -- -0.61744 -0.60009 -0.59740 -0.57942 -0.57337 Alpha occ. eigenvalues -- -0.57012 -0.56508 -0.55219 -0.54330 -0.53841 Alpha occ. eigenvalues -- -0.53458 -0.52550 -0.51621 -0.51265 -0.51182 Alpha occ. eigenvalues -- -0.50701 -0.49607 -0.49498 -0.48063 -0.47832 Alpha occ. eigenvalues -- -0.47553 -0.46441 -0.45504 -0.44877 -0.44469 Alpha occ. eigenvalues -- -0.44148 -0.43118 -0.42280 -0.41924 -0.40516 Alpha occ. eigenvalues -- -0.39801 -0.39439 -0.36850 -0.36648 -0.35988 Alpha occ. eigenvalues -- -0.35749 -0.34930 -0.34316 -0.33520 -0.32777 Alpha occ. eigenvalues -- -0.31045 -0.28715 -0.27097 Alpha virt. eigenvalues -- -0.06711 -0.03428 -0.00063 0.01713 0.03250 Alpha virt. eigenvalues -- 0.04622 0.06135 0.07795 0.08359 0.08457 Alpha virt. eigenvalues -- 0.09144 0.10757 0.12196 0.13762 0.14507 Alpha virt. eigenvalues -- 0.15016 0.15319 0.16262 0.16847 0.17280 Alpha virt. eigenvalues -- 0.17591 0.18480 0.18960 0.19787 0.20146 Alpha virt. eigenvalues -- 0.20252 0.21347 0.21887 0.22876 0.23073 Alpha virt. eigenvalues -- 0.23822 0.24153 0.24583 0.25328 0.26872 Alpha virt. eigenvalues -- 0.27241 0.28163 0.28801 0.29103 0.29407 Alpha virt. eigenvalues -- 0.30831 0.31924 0.33145 0.33986 0.34155 Alpha virt. eigenvalues -- 0.35838 0.36369 0.36721 0.38639 0.39213 Alpha virt. eigenvalues -- 0.39825 0.40555 0.41830 0.43227 0.43971 Alpha virt. eigenvalues -- 0.44995 0.46602 0.47350 0.49542 0.50945 Alpha virt. eigenvalues -- 0.51550 0.52488 0.53579 0.53894 0.54131 Alpha virt. eigenvalues -- 0.54815 0.55384 0.55823 0.56587 0.56969 Alpha virt. eigenvalues -- 0.57770 0.58005 0.58387 0.58913 0.59183 Alpha virt. eigenvalues -- 0.59854 0.60244 0.60567 0.61486 0.61777 Alpha virt. eigenvalues -- 0.62218 0.62504 0.63000 0.63477 0.64200 Alpha virt. eigenvalues -- 0.64519 0.64533 0.64711 0.66213 0.66484 Alpha virt. eigenvalues -- 0.67580 0.67775 0.69169 0.69385 0.69877 Alpha virt. eigenvalues -- 0.70508 0.70958 0.71106 0.71655 0.72307 Alpha virt. eigenvalues -- 0.72786 0.73495 0.74534 0.75315 0.75406 Alpha virt. eigenvalues -- 0.76571 0.77659 0.78017 0.78610 0.79867 Alpha virt. eigenvalues -- 0.80377 0.80844 0.81837 0.82141 0.82453 Alpha virt. eigenvalues -- 0.83154 0.83840 0.84126 0.84401 0.86390 Alpha virt. eigenvalues -- 0.86745 0.86968 0.87287 0.87983 0.88513 Alpha virt. eigenvalues -- 0.88900 0.89024 0.89838 0.89892 0.90622 Alpha virt. eigenvalues -- 0.91007 0.91576 0.92102 0.92689 0.93014 Alpha virt. eigenvalues -- 0.93762 0.94976 0.95187 0.95660 0.97095 Alpha virt. eigenvalues -- 0.97687 0.97846 0.98722 0.99996 1.00891 Alpha virt. eigenvalues -- 1.02011 1.02744 1.03572 1.04129 1.04683 Alpha virt. eigenvalues -- 1.05371 1.06592 1.07169 1.08310 1.08982 Alpha virt. eigenvalues -- 1.11279 1.13424 1.14463 1.15215 1.15317 Alpha virt. eigenvalues -- 1.18035 1.18604 1.18781 1.20659 1.21880 Alpha virt. eigenvalues -- 1.23033 1.23840 1.25137 1.26252 1.27461 Alpha virt. eigenvalues -- 1.28295 1.28843 1.29272 1.29537 1.31861 Alpha virt. eigenvalues -- 1.32896 1.34096 1.35904 1.36795 1.37126 Alpha virt. eigenvalues -- 1.38083 1.38839 1.39473 1.39891 1.40903 Alpha virt. eigenvalues -- 1.42185 1.42744 1.43336 1.43550 1.44024 Alpha virt. eigenvalues -- 1.44370 1.45345 1.46627 1.47306 1.48004 Alpha virt. eigenvalues -- 1.48373 1.49102 1.49464 1.51124 1.52331 Alpha virt. eigenvalues -- 1.52468 1.53955 1.55528 1.56694 1.57059 Alpha virt. eigenvalues -- 1.57146 1.57302 1.58078 1.59125 1.60060 Alpha virt. eigenvalues -- 1.62522 1.65125 1.66327 1.68740 1.69522 Alpha virt. eigenvalues -- 1.70058 1.70694 1.71539 1.74767 1.75501 Alpha virt. eigenvalues -- 1.76119 1.77232 1.78654 1.79823 1.81487 Alpha virt. eigenvalues -- 1.81857 1.82440 1.84234 1.84580 1.84663 Alpha virt. eigenvalues -- 1.85747 1.85840 1.86527 1.87153 1.88968 Alpha virt. eigenvalues -- 1.90377 1.90836 1.91245 1.91731 1.93223 Alpha virt. eigenvalues -- 1.93836 1.95651 1.95723 1.96582 1.97076 Alpha virt. eigenvalues -- 1.97986 1.98349 1.98565 1.99728 2.00620 Alpha virt. eigenvalues -- 2.01081 2.01188 2.01661 2.01999 2.03311 Alpha virt. eigenvalues -- 2.04465 2.05016 2.05164 2.05886 2.06995 Alpha virt. eigenvalues -- 2.07946 2.09065 2.09805 2.10731 2.11783 Alpha virt. eigenvalues -- 2.13009 2.14250 2.14691 2.15248 2.15430 Alpha virt. eigenvalues -- 2.17899 2.18620 2.18929 2.20626 2.21651 Alpha virt. eigenvalues -- 2.22287 2.23048 2.23859 2.26081 2.26915 Alpha virt. eigenvalues -- 2.28097 2.29359 2.30363 2.30550 2.31144 Alpha virt. eigenvalues -- 2.32007 2.32532 2.32882 2.33342 2.35020 Alpha virt. eigenvalues -- 2.36799 2.37859 2.38686 2.40020 2.40627 Alpha virt. eigenvalues -- 2.41547 2.41712 2.42505 2.43262 2.43851 Alpha virt. eigenvalues -- 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-0.000000 -0.000000 -0.000088 0.525016 -0.000003 36 H 0.000000 0.000000 -0.000000 -0.000120 -0.000003 0.485498 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000204 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004707 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004892 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000177 -0.000000 -0.000000 -0.000000 0.000000 0.000068 42 H 0.000000 0.000004 0.001317 -0.000010 0.000000 0.001548 43 H -0.000000 -0.000001 -0.000009 -0.000008 -0.000000 0.000613 37 38 39 40 41 42 1 S -0.028600 0.000015 -0.000000 -0.000000 0.000094 -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 0.007684 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002822 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000078 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000249 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003605 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.036140 9 N 0.004218 0.000018 0.000001 -0.000003 0.014456 -0.000004 10 N 0.000000 -0.000000 0.000566 0.000543 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000236 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001798 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.383945 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.026794 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001456 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000207 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 18 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000126 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000284 21 C -0.000068 0.000000 0.000000 -0.000000 -0.000032 0.000988 22 C 0.002093 -0.000003 -0.000000 0.000000 -0.000286 0.000275 23 C 0.360347 0.004842 0.000005 0.000001 0.000601 -0.000000 24 C -0.003981 -0.011061 -0.000168 -0.000165 -0.010915 0.000000 25 C -0.006138 -0.035015 0.002558 0.002693 -0.037403 0.000000 26 C 0.002668 0.370840 -0.027469 0.000563 0.004368 -0.000000 27 C 0.000121 -0.031309 0.378033 0.003817 0.000521 -0.000000 28 C -0.000000 0.003387 -0.038686 -0.039794 0.003403 0.000000 29 C 0.000003 0.000572 0.003754 0.378791 -0.033668 -0.000000 30 C -0.000205 0.004597 0.000595 -0.027304 0.377137 -0.000000 31 C 0.000000 -0.000204 -0.004707 -0.004892 -0.000177 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 0.001317 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 0.000068 0.001548 37 H 0.480921 0.001773 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001773 0.556606 -0.004154 0.000016 -0.000132 0.000000 39 H -0.000001 -0.004154 0.527146 -0.000131 0.000015 0.000000 40 H 0.000000 0.000016 -0.000131 0.526866 -0.003933 -0.000000 41 H -0.000008 -0.000132 0.000015 -0.003933 0.522499 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.510276 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019994 43 1 S 0.000049 2 F -0.000000 3 F 0.000309 4 O 0.000036 5 H 0.000119 6 N -0.000142 7 N 0.000250 8 N -0.042560 9 N -0.000003 10 N 0.000000 11 C 0.000161 12 C 0.000958 13 C 0.386449 14 C -0.041571 15 C 0.005717 16 C -0.000082 17 C -0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000055 21 C -0.003628 22 C -0.000074 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 -0.000009 34 H -0.000008 35 H -0.000000 36 H 0.000613 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019994 43 H 0.521126 Mulliken charges: 1 1 S 0.339650 2 F -0.295773 3 F -0.291128 4 O -0.585965 5 H 0.377612 6 N -0.498721 7 N -0.336175 8 N -0.284889 9 N -0.496391 10 N -0.488900 11 C 0.224550 12 C 0.286323 13 C -0.092895 14 C 0.296225 15 C -0.127632 16 C -0.136357 17 C 0.326996 18 C -0.172836 19 C -0.099194 20 C 0.329780 21 C -0.157477 22 C 0.088517 23 C -0.391324 24 C 0.253990 25 C 0.067174 26 C -0.149903 27 C -0.110533 28 C 0.049691 29 C -0.105038 30 C -0.142054 31 C 0.248109 32 H 0.169637 33 H 0.188445 34 H 0.169013 35 H 0.169839 36 H 0.196186 37 H 0.186859 38 H 0.139213 39 H 0.162643 40 H 0.162932 41 H 0.163393 42 H 0.174179 43 H 0.192229 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.339650 2 F -0.295773 3 F -0.291128 4 O -0.208352 6 N -0.498721 7 N -0.336175 8 N -0.284889 9 N -0.496391 10 N -0.488900 11 C 0.394187 12 C 0.474767 13 C 0.273514 14 C 0.296225 15 C -0.127632 16 C 0.032656 17 C 0.326996 18 C -0.002998 19 C -0.099194 20 C 0.329780 21 C 0.038709 22 C 0.088517 23 C -0.204465 24 C 0.253990 25 C 0.067174 26 C -0.010690 27 C 0.052110 28 C 0.049691 29 C 0.057893 30 C 0.021339 31 C 0.248109 Electronic spatial extent (au): = 99968.8307 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6733 Y= -3.9001 Z= -2.7929 Tot= 5.4916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.5260 YY= -230.8515 ZZ= -288.2374 XY= 22.2336 XZ= 26.7593 YZ= -62.0430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 66.0123 YY= -4.3132 ZZ= -61.6991 XY= 22.2336 XZ= 26.7593 YZ= -62.0430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -971.8254 YYY= -4601.4134 ZZZ= -6075.7389 XYY= -184.0907 XXY= -1195.3303 XXZ= -1093.0332 XZZ= -177.4347 YZZ= -2793.9608 YYZ= -1972.8841 XYZ= 259.6299 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7492.5818 YYYY= -68900.3405 ZZZZ= -112782.3339 XXXY= -6913.5699 XXXZ= -3973.1464 YYYX= -6569.9508 YYYZ= -35909.7075 ZZZX= -2959.1145 ZZZY= -55769.9164 XXYY= -10611.6084 XXZZ= -12237.7290 YYZZ= -37339.8758 XXYZ= -8249.0707 YYXZ= 749.4837 ZZXY= -542.1385 N-N= 2.864434438121D+03 E-N=-9.834613813148D+03 KE= 1.742186911499D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM062X\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\02-Apr-2023\0\\# m062x/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,1.578309 7199,5.3336799612,7.2612945378\F,-1.1275146288,7.9684616664,3.81739875 98\F,3.8755815933,9.6222810195,3.8276198701\O,3.0991463555,5.642121087 8,4.8991781315\H,3.2789513235,5.3891342744,3.9717965984\N,5.2992193045 ,7.3942810365,0.9620059833\N,4.4243708913,5.993427435,2.4929428774\N,4 .9691303256,7.07086204,3.0984853593\N,2.0354327297,7.5497662904,8.4746 670338\N,-0.3290989388,9.3738524095,15.4820492873\C,4.6443494359,6.235 762476,1.2128809316\C,5.4815154483,7.8944236836,2.1698828173\C,4.92453 06255,7.1923977369,4.5466299166\C,3.5169381401,6.9479368178,5.05501124 06\C,2.4053646591,8.0227057096,4.9092338634\C,1.045692499,7.5350759535 ,4.5622735101\C,0.1015469632,8.3950282714,4.1372059954\C,0.3384338294, 9.8270586867,4.2644298859\C,1.6275263997,10.1923141261,4.2013816481\C, 2.6552886419,9.3634421622,4.3453946169\C,3.0400360384,7.600901201,6.28 62460164\C,2.2574281204,6.9378346424,7.3496181277\C,0.9531677077,5.546 2453255,8.8439335319\C,1.2967724974,6.7738157578,9.3402339369\C,0.9469 68672,7.3156234748,10.6667639787\C,0.3393121586,6.5163308634,11.643391 5458\C,0.0074372619,7.0414054143,12.8820237205\C,0.2864880978,8.384015 1703,13.162366278\C,0.8986469738,9.1908086395,12.1977234156\C,1.225226 0648,8.6560732227,10.9605039138\C,-0.0545068951,8.9328704872,14.447544 8365\H,4.3203440935,5.5524805496,0.441557993\H,5.9588312151,8.83078878 64,2.4196042534\H,0.8155332242,6.4821592884,4.6671442969\H,-0.47814088 36,10.4619946537,4.60225569\H,3.6618584437,8.3946346476,6.6884637292\H ,0.371203315,4.7660073128,9.3118406839\H,0.1303519005,5.4710821977,11. 4420337828\H,-0.461857747,6.4200731245,13.6364150259\H,1.1130722403,10 .2296104034,12.4226768501\H,1.6994982294,9.2704037714,10.2044174032\H, 5.2933461113,8.1797859985,4.8142684387\H,5.5692678421,6.4270422224,4.9 882086869\\Version=ES64L-G16RevA.03\HF=-1754.2126277\RMSD=2.776e-09\RM SF=1.137e-06\Dipole=1.051766,-1.5344142,-1.0988122\Quadrupole=49.07851 41,-3.2067295,-45.8717846,16.5301044,19.8949206,-46.1274616\PG=C01 [X( C21H13F2N5O1S1)]\\@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 22 hours 22 minutes 44.7 seconds. Elapsed time: 0 days 5 hours 36 minutes 8.0 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 2 01:56:32 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-23193.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,1.5783097199,5.3336799612,7.2612945378 F,0,-1.1275146288,7.9684616664,3.8173987598 F,0,3.8755815933,9.6222810195,3.8276198701 O,0,3.0991463555,5.6421210878,4.8991781315 H,0,3.2789513235,5.3891342744,3.9717965984 N,0,5.2992193045,7.3942810365,0.9620059833 N,0,4.4243708913,5.993427435,2.4929428774 N,0,4.9691303256,7.07086204,3.0984853593 N,0,2.0354327297,7.5497662904,8.4746670338 N,0,-0.3290989388,9.3738524095,15.4820492873 C,0,4.6443494359,6.235762476,1.2128809316 C,0,5.4815154483,7.8944236836,2.1698828173 C,0,4.9245306255,7.1923977369,4.5466299166 C,0,3.5169381401,6.9479368178,5.0550112406 C,0,2.4053646591,8.0227057096,4.9092338634 C,0,1.045692499,7.5350759535,4.5622735101 C,0,0.1015469632,8.3950282714,4.1372059954 C,0,0.3384338294,9.8270586867,4.2644298859 C,0,1.6275263997,10.1923141261,4.2013816481 C,0,2.6552886419,9.3634421622,4.3453946169 C,0,3.0400360384,7.600901201,6.2862460164 C,0,2.2574281204,6.9378346424,7.3496181277 C,0,0.9531677077,5.5462453255,8.8439335319 C,0,1.2967724974,6.7738157578,9.3402339369 C,0,0.946968672,7.3156234748,10.6667639787 C,0,0.3393121586,6.5163308634,11.6433915458 C,0,0.0074372619,7.0414054143,12.8820237205 C,0,0.2864880978,8.3840151703,13.162366278 C,0,0.8986469738,9.1908086395,12.1977234156 C,0,1.2252260648,8.6560732227,10.9605039138 C,0,-0.0545068951,8.9328704872,14.4475448365 H,0,4.3203440935,5.5524805496,0.441557993 H,0,5.9588312151,8.8307887864,2.4196042534 H,0,0.8155332242,6.4821592884,4.6671442969 H,0,-0.4781408836,10.4619946537,4.60225569 H,0,3.6618584437,8.3946346476,6.6884637292 H,0,0.371203315,4.7660073128,9.3118406839 H,0,0.1303519005,5.4710821977,11.4420337828 H,0,-0.461857747,6.4200731245,13.6364150259 H,0,1.1130722403,10.2296104034,12.4226768501 H,0,1.6994982294,9.2704037714,10.2044174032 H,0,5.2933461113,8.1797859985,4.8142684387 H,0,5.5692678421,6.4270422224,4.9882086869 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7442 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.7149 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3397 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3506 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9779 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.3799 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3542 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.32 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3507 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3212 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3428 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4539 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.2998 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3773 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1576 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0802 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5164 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0875 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0938 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5531 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.473 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4856 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.4758 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.5738 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.346 calculate D2E/DX2 analytically ! ! R27 R(16,34) 1.0829 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.4571 calculate D2E/DX2 analytically ! ! R29 R(18,19) 1.3413 calculate D2E/DX2 analytically ! ! R30 R(18,35) 1.0881 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.3282 calculate D2E/DX2 analytically ! ! R32 R(21,22) 1.4775 calculate D2E/DX2 analytically ! ! R33 R(21,36) 1.0856 calculate D2E/DX2 analytically ! ! R34 R(23,24) 1.368 calculate D2E/DX2 analytically ! ! R35 R(23,37) 1.08 calculate D2E/DX2 analytically ! ! R36 R(24,25) 1.475 calculate D2E/DX2 analytically ! ! R37 R(25,26) 1.4007 calculate D2E/DX2 analytically ! ! R38 R(25,30) 1.4002 calculate D2E/DX2 analytically ! ! R39 R(26,27) 1.3857 calculate D2E/DX2 analytically ! ! R40 R(26,38) 1.0848 calculate D2E/DX2 analytically ! ! R41 R(27,28) 1.3997 calculate D2E/DX2 analytically ! ! R42 R(27,39) 1.0842 calculate D2E/DX2 analytically ! ! R43 R(28,29) 1.3986 calculate D2E/DX2 analytically ! ! R44 R(28,31) 1.4385 calculate D2E/DX2 analytically ! ! R45 R(29,30) 1.3868 calculate D2E/DX2 analytically ! ! R46 R(29,40) 1.0843 calculate D2E/DX2 analytically ! ! R47 R(30,41) 1.0835 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.9229 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 107.2319 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.7917 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.7615 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.4577 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.0566 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 130.4839 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 111.7357 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 114.6388 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.6356 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.7255 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3484 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.9406 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.7082 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.4211 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 108.0971 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 108.9976 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 112.2516 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.3971 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6364 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 113.3127 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 115.315 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 114.5743 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 121.422 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 120.6165 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 116.7339 calculate D2E/DX2 analytically ! ! A27 A(14,15,20) 122.9126 calculate D2E/DX2 analytically ! ! A28 A(16,15,20) 111.3446 calculate D2E/DX2 analytically ! ! A29 A(16,15,21) 119.0435 calculate D2E/DX2 analytically ! ! A30 A(20,15,21) 120.6291 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.4019 calculate D2E/DX2 analytically ! ! A32 A(15,16,34) 119.4119 calculate D2E/DX2 analytically ! ! A33 A(17,16,34) 120.1809 calculate D2E/DX2 analytically ! ! A34 A(2,17,16) 121.03 calculate D2E/DX2 analytically ! ! A35 A(2,17,18) 118.8768 calculate D2E/DX2 analytically ! ! A36 A(16,17,18) 119.099 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 114.8205 calculate D2E/DX2 analytically ! ! A38 A(17,18,35) 118.593 calculate D2E/DX2 analytically ! ! A39 A(19,18,35) 125.2332 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 124.6558 calculate D2E/DX2 analytically ! ! A41 A(3,20,15) 118.2668 calculate D2E/DX2 analytically ! ! A42 A(3,20,19) 122.5458 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 118.5117 calculate D2E/DX2 analytically ! ! A44 A(14,21,22) 125.0402 calculate D2E/DX2 analytically ! ! A45 A(14,21,36) 116.6389 calculate D2E/DX2 analytically ! ! A46 A(15,21,22) 122.4389 calculate D2E/DX2 analytically ! ! A47 A(15,21,36) 111.052 calculate D2E/DX2 analytically ! ! A48 A(22,21,36) 111.4006 calculate D2E/DX2 analytically ! ! A49 A(1,22,9) 114.2246 calculate D2E/DX2 analytically ! ! A50 A(1,22,21) 125.6295 calculate D2E/DX2 analytically ! ! A51 A(9,22,21) 120.1423 calculate D2E/DX2 analytically ! ! A52 A(1,23,24) 110.7627 calculate D2E/DX2 analytically ! ! A53 A(1,23,37) 120.4464 calculate D2E/DX2 analytically ! ! A54 A(24,23,37) 128.7902 calculate D2E/DX2 analytically ! ! A55 A(9,24,23) 114.348 calculate D2E/DX2 analytically ! ! A56 A(9,24,25) 119.0414 calculate D2E/DX2 analytically ! ! A57 A(23,24,25) 126.6089 calculate D2E/DX2 analytically ! ! A58 A(24,25,26) 121.3551 calculate D2E/DX2 analytically ! ! A59 A(24,25,30) 119.5511 calculate D2E/DX2 analytically ! ! A60 A(26,25,30) 119.0938 calculate D2E/DX2 analytically ! ! A61 A(25,26,27) 120.7261 calculate D2E/DX2 analytically ! ! A62 A(25,26,38) 120.2644 calculate D2E/DX2 analytically ! ! A63 A(27,26,38) 119.0068 calculate D2E/DX2 analytically ! ! A64 A(26,27,28) 119.6551 calculate D2E/DX2 analytically ! ! A65 A(26,27,39) 120.5643 calculate D2E/DX2 analytically ! ! A66 A(28,27,39) 119.7799 calculate D2E/DX2 analytically ! ! A67 A(27,28,29) 120.162 calculate D2E/DX2 analytically ! ! A68 A(27,28,31) 119.8471 calculate D2E/DX2 analytically ! ! A69 A(29,28,31) 119.9907 calculate D2E/DX2 analytically ! ! A70 A(28,29,30) 119.732 calculate D2E/DX2 analytically ! ! A71 A(28,29,40) 119.7427 calculate D2E/DX2 analytically ! ! A72 A(30,29,40) 120.5253 calculate D2E/DX2 analytically ! ! A73 A(25,30,29) 120.6297 calculate D2E/DX2 analytically ! ! A74 A(25,30,41) 118.9069 calculate D2E/DX2 analytically ! ! A75 A(29,30,41) 120.4634 calculate D2E/DX2 analytically ! ! A76 L(10,31,28,39,-1) 179.9621 calculate D2E/DX2 analytically ! ! A77 L(10,31,28,39,-2) 180.007 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) 0.6419 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 179.9516 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.72 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.01 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -49.974 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) 96.3129 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 166.2356 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) -0.445 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.5594 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) 0.4134 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) -178.9867 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.0095 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) 179.5568 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.2876 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.7166 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) -0.2698 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) 179.1603 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) -179.7763 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -0.3461 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) -49.4403 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -172.5859 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) 68.309 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) 130.0221 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 6.8764 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) -112.2287 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) -0.3716 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -179.7228 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.2078 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.7678 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 68.1445 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -75.8432 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -150.4832 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.161 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 44.8513 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -29.7887 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -50.5844 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) 165.4279 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 90.7879 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.6335 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -146.8728 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 140.6885 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -3.5508 calculate D2E/DX2 analytically ! ! D43 D(4,14,21,22) 4.2073 calculate D2E/DX2 analytically ! ! D44 D(4,14,21,36) 152.4565 calculate D2E/DX2 analytically ! ! D45 D(13,14,21,22) -136.7137 calculate D2E/DX2 analytically ! ! D46 D(13,14,21,36) 11.5355 calculate D2E/DX2 analytically ! ! D47 D(14,15,16,17) -165.6318 calculate D2E/DX2 analytically ! ! D48 D(14,15,16,34) 15.2015 calculate D2E/DX2 analytically ! ! D49 D(20,15,16,17) -17.4169 calculate D2E/DX2 analytically ! ! D50 D(20,15,16,34) 163.4164 calculate D2E/DX2 analytically ! ! D51 D(21,15,16,17) 130.0069 calculate D2E/DX2 analytically ! ! D52 D(21,15,16,34) -49.1597 calculate D2E/DX2 analytically ! ! D53 D(14,15,20,3) 5.9707 calculate D2E/DX2 analytically ! ! D54 D(14,15,20,19) 176.7947 calculate D2E/DX2 analytically ! ! D55 D(16,15,20,3) -139.948 calculate D2E/DX2 analytically ! ! D56 D(16,15,20,19) 30.876 calculate D2E/DX2 analytically ! ! D57 D(21,15,20,3) 73.2158 calculate D2E/DX2 analytically ! ! D58 D(21,15,20,19) -115.9602 calculate D2E/DX2 analytically ! ! D59 D(16,15,21,22) -10.9368 calculate D2E/DX2 analytically ! ! D60 D(16,15,21,36) -146.0013 calculate D2E/DX2 analytically ! ! D61 D(20,15,21,22) 133.4156 calculate D2E/DX2 analytically ! ! D62 D(20,15,21,36) -1.649 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,2) 179.8118 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,18) -11.7225 calculate D2E/DX2 analytically ! ! D65 D(34,16,17,2) -1.028 calculate D2E/DX2 analytically ! ! D66 D(34,16,17,18) 167.4377 calculate D2E/DX2 analytically ! ! D67 D(2,17,18,19) -161.6697 calculate D2E/DX2 analytically ! ! D68 D(2,17,18,35) 30.9098 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,19) 29.6142 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,35) -137.8064 calculate D2E/DX2 analytically ! ! D71 D(17,18,19,20) -16.2485 calculate D2E/DX2 analytically ! ! D72 D(35,18,19,20) 150.2118 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,3) 155.8277 calculate D2E/DX2 analytically ! ! D74 D(18,19,20,15) -14.5811 calculate D2E/DX2 analytically ! ! D75 D(14,21,22,1) -8.3493 calculate D2E/DX2 analytically ! ! D76 D(14,21,22,9) 170.9227 calculate D2E/DX2 analytically ! ! D77 D(15,21,22,1) 67.0661 calculate D2E/DX2 analytically ! ! D78 D(15,21,22,9) -113.6619 calculate D2E/DX2 analytically ! ! D79 D(36,21,22,1) -158.0048 calculate D2E/DX2 analytically ! ! D80 D(36,21,22,9) 21.2673 calculate D2E/DX2 analytically ! ! D81 D(1,23,24,9) 0.6875 calculate D2E/DX2 analytically ! ! D82 D(1,23,24,25) -179.7917 calculate D2E/DX2 analytically ! ! D83 D(37,23,24,9) -179.0138 calculate D2E/DX2 analytically ! ! D84 D(37,23,24,25) 0.507 calculate D2E/DX2 analytically ! ! D85 D(9,24,25,26) -172.2445 calculate D2E/DX2 analytically ! ! D86 D(9,24,25,30) 7.7944 calculate D2E/DX2 analytically ! ! D87 D(23,24,25,26) 8.2549 calculate D2E/DX2 analytically ! ! D88 D(23,24,25,30) -171.7062 calculate D2E/DX2 analytically ! ! D89 D(24,25,26,27) -179.5298 calculate D2E/DX2 analytically ! ! D90 D(24,25,26,38) 1.0656 calculate D2E/DX2 analytically ! ! D91 D(30,25,26,27) 0.4315 calculate D2E/DX2 analytically ! ! D92 D(30,25,26,38) -178.9731 calculate D2E/DX2 analytically ! ! D93 D(24,25,30,29) 179.6151 calculate D2E/DX2 analytically ! ! D94 D(24,25,30,41) -0.3177 calculate D2E/DX2 analytically ! ! D95 D(26,25,30,29) -0.3469 calculate D2E/DX2 analytically ! ! D96 D(26,25,30,41) 179.7204 calculate D2E/DX2 analytically ! ! D97 D(25,26,27,28) -0.2205 calculate D2E/DX2 analytically ! ! D98 D(25,26,27,39) -179.9334 calculate D2E/DX2 analytically ! ! D99 D(38,26,27,28) 179.1915 calculate D2E/DX2 analytically ! ! D100 D(38,26,27,39) -0.5214 calculate D2E/DX2 analytically ! ! D101 D(26,27,28,29) -0.0793 calculate D2E/DX2 analytically ! ! D102 D(26,27,28,31) -179.91 calculate D2E/DX2 analytically ! ! D103 D(39,27,28,29) 179.6359 calculate D2E/DX2 analytically ! ! D104 D(39,27,28,31) -0.1948 calculate D2E/DX2 analytically ! ! D105 D(27,28,29,30) 0.1623 calculate D2E/DX2 analytically ! ! D106 D(27,28,29,40) -179.9084 calculate D2E/DX2 analytically ! ! D107 D(31,28,29,30) 179.9928 calculate D2E/DX2 analytically ! ! D108 D(31,28,29,40) -0.0779 calculate D2E/DX2 analytically ! ! D109 D(28,29,30,25) 0.0535 calculate D2E/DX2 analytically ! ! D110 D(28,29,30,41) 179.9852 calculate D2E/DX2 analytically ! ! D111 D(40,29,30,25) -179.8752 calculate D2E/DX2 analytically ! ! D112 D(40,29,30,41) 0.0564 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578310 5.333680 7.261295 2 9 0 -1.127515 7.968462 3.817399 3 9 0 3.875582 9.622281 3.827620 4 8 0 3.099146 5.642121 4.899178 5 1 0 3.278951 5.389134 3.971797 6 7 0 5.299219 7.394281 0.962006 7 7 0 4.424371 5.993427 2.492943 8 7 0 4.969130 7.070862 3.098485 9 7 0 2.035433 7.549766 8.474667 10 7 0 -0.329099 9.373852 15.482049 11 6 0 4.644349 6.235762 1.212881 12 6 0 5.481515 7.894424 2.169883 13 6 0 4.924531 7.192398 4.546630 14 6 0 3.516938 6.947937 5.055011 15 6 0 2.405365 8.022706 4.909234 16 6 0 1.045692 7.535076 4.562274 17 6 0 0.101547 8.395028 4.137206 18 6 0 0.338434 9.827059 4.264430 19 6 0 1.627526 10.192314 4.201382 20 6 0 2.655289 9.363442 4.345395 21 6 0 3.040036 7.600901 6.286246 22 6 0 2.257428 6.937835 7.349618 23 6 0 0.953168 5.546245 8.843934 24 6 0 1.296772 6.773816 9.340234 25 6 0 0.946969 7.315623 10.666764 26 6 0 0.339312 6.516331 11.643392 27 6 0 0.007437 7.041405 12.882024 28 6 0 0.286488 8.384015 13.162366 29 6 0 0.898647 9.190809 12.197723 30 6 0 1.225226 8.656073 10.960504 31 6 0 -0.054507 8.932870 14.447545 32 1 0 4.320344 5.552481 0.441558 33 1 0 5.958831 8.830789 2.419604 34 1 0 0.815533 6.482159 4.667144 35 1 0 -0.478141 10.461995 4.602256 36 1 0 3.661858 8.394635 6.688464 37 1 0 0.371203 4.766007 9.311841 38 1 0 0.130352 5.471082 11.442034 39 1 0 -0.461858 6.420073 13.636415 40 1 0 1.113072 10.229610 12.422677 41 1 0 1.699498 9.270404 10.204417 42 1 0 5.293346 8.179786 4.814268 43 1 0 5.569268 6.427042 4.988209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111162 0.000000 3 F 5.954803 5.269364 0.000000 4 O 2.826247 4.944368 4.194373 0.000000 5 H 3.703519 5.108200 4.277416 0.977941 0.000000 6 N 7.600808 7.055910 3.899035 4.838565 4.142576 7 N 5.592183 6.039733 3.905267 2.769405 1.965748 8 N 5.643088 6.204160 2.870057 2.963214 2.539210 9 N 2.567542 5.645325 5.410777 4.189835 5.146893 10 N 9.356389 11.776106 12.392206 11.733535 12.703618 11 C 6.840881 6.565072 4.346996 4.040897 3.192602 12 C 6.907597 6.811686 2.883159 4.265865 3.791392 13 C 4.692700 6.145023 2.742554 2.420677 2.508012 14 C 3.351386 4.913664 2.964327 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928761 16 C 3.523427 2.337839 3.592271 2.813086 3.152963 17 C 4.616558 1.339712 3.980619 4.140616 4.377060 18 C 5.541565 2.408988 3.569895 5.053528 5.331740 19 C 5.742109 3.561350 2.349125 4.832892 5.084334 20 C 5.089336 4.066245 1.350631 3.788392 4.040254 21 C 2.868389 4.857858 3.290738 2.400890 3.210244 22 C 1.744223 4.999660 4.714779 2.896898 3.853785 23 C 1.714856 5.955033 7.093516 4.491716 5.401081 24 C 2.544650 6.148663 6.719593 4.924658 5.887826 25 C 3.990478 7.186340 7.789181 6.379461 7.346570 26 C 4.704950 8.093604 9.123509 7.339301 8.292492 27 C 6.080836 9.182319 10.178688 8.674243 9.634571 28 C 6.767274 9.460471 10.077320 9.149279 10.118830 29 C 6.301406 8.708002 8.894208 8.408576 9.369336 30 C 4.984688 7.551963 7.670461 7.023899 7.983277 31 C 8.201369 10.727602 11.344765 10.580447 11.550381 32 H 7.353600 6.849265 5.312862 4.622741 3.684259 33 H 7.406801 7.274183 2.636076 4.949110 4.629907 34 H 2.937762 2.589710 4.464198 2.444257 2.783279 35 H 6.131810 2.693584 4.501120 6.009686 6.344063 36 H 3.746833 5.600244 3.120452 3.330844 4.069389 37 H 2.446242 6.533817 8.120390 5.261258 6.112230 38 H 4.426516 8.121219 9.446613 7.186929 8.107086 39 H 6.781202 9.962614 11.192854 9.467062 10.414477 40 H 7.129267 9.175175 9.048498 9.032861 9.976904 41 H 4.916752 7.105003 6.747051 6.577919 7.510292 42 H 5.281075 6.501220 2.250405 3.355811 3.543343 43 H 4.721240 6.970916 3.798038 2.593362 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143229 0.000000 10 N 15.698036 14.238667 13.664833 7.617198 0.000000 11 C 1.354237 1.321240 2.087673 7.827298 15.433469 12 C 1.319978 2.199025 1.342794 7.193370 14.600196 13 C 3.609803 2.430086 1.453920 4.889179 12.326507 14 C 4.486473 2.880749 2.439665 3.775063 11.375420 15 C 4.934564 3.746040 3.279895 3.615638 11.003968 16 C 5.574427 4.251385 4.213257 4.035669 11.158524 17 C 6.172454 5.211343 5.150313 4.823686 11.395132 18 C 6.436909 5.876204 5.513565 5.078579 11.246599 19 C 5.639492 5.326514 4.703845 5.040874 11.478315 20 C 4.723906 4.232993 3.487774 4.552420 11.529603 21 C 5.787412 4.346206 3.763531 2.408533 9.952750 22 C 7.089600 5.401374 5.044121 1.299799 8.874725 23 C 9.188481 7.251504 7.173743 2.306892 7.769129 24 C 9.305872 7.568109 7.248026 1.377289 6.864805 25 C 10.636287 8.980639 8.574178 2.458631 5.389956 26 C 11.809465 10.034533 9.734379 3.739736 4.831925 27 C 13.046620 11.337573 10.969817 4.878113 3.509088 28 C 13.227087 11.690748 11.177352 5.072406 2.596084 29 C 12.199750 10.809105 10.191131 4.224506 3.511077 30 C 10.870120 9.435242 8.851048 2.838967 4.834822 31 C 14.590730 13.100121 12.550106 6.477352 1.157612 32 H 2.149719 2.100818 3.128205 8.587247 16.199894 33 H 2.150171 3.226541 2.130195 7.327882 14.507255 34 H 5.887568 4.241429 4.478798 4.138257 11.253188 35 H 7.485999 6.960741 6.590438 5.458452 10.935089 36 H 6.039369 4.893835 4.043424 2.559216 9.706377 37 H 10.045541 8.026960 8.065920 3.349602 7.732667 38 H 11.842587 9.939702 9.776905 4.093351 5.635995 39 H 13.956351 12.175148 11.872957 5.844340 3.485513 40 H 12.526368 11.292013 10.572957 4.859948 3.488831 41 H 10.094553 8.810808 8.125438 2.462820 5.655025 42 H 3.931536 3.305122 2.068511 4.940591 12.117724 43 H 4.149552 2.779418 2.084640 5.089587 12.393349 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479588 2.540079 0.000000 14 C 4.066966 3.616541 1.516420 0.000000 15 C 4.676456 4.121068 2.677142 1.553053 0.000000 16 C 5.084976 5.052642 3.893977 2.587388 1.485555 17 C 5.818175 5.750220 4.987496 3.821170 2.458094 18 C 6.383594 5.879923 5.296542 4.360877 2.818451 19 C 5.804021 4.925497 4.470898 3.850265 2.411076 20 C 4.852977 3.857256 3.146965 2.660951 1.475788 21 C 5.493310 4.794937 2.597010 1.473003 1.573814 22 C 6.621921 6.175715 3.877497 2.617573 2.674753 23 C 8.504894 8.400168 6.078516 4.784725 4.870687 24 C 8.806227 8.377456 6.026150 4.829346 4.735236 25 C 10.208459 9.648529 7.300152 6.183179 5.981307 26 C 11.287498 10.866865 8.476162 7.327370 7.203237 27 C 12.582484 12.059981 9.678812 8.578313 8.383220 28 C 12.899463 12.168102 9.857094 8.844622 8.528445 29 C 11.976199 11.101391 8.873591 7.931221 7.533707 30 C 10.609640 9.796486 7.547515 6.560832 6.197721 31 C 14.300698 13.508031 11.218207 10.242796 9.892358 32 H 1.080182 3.133708 4.461612 4.886380 5.452457 33 H 3.149318 1.080264 2.877211 4.056272 4.413432 34 H 5.162604 5.477426 4.171669 2.768570 2.226983 35 H 7.455790 6.930105 6.315237 5.339873 3.789323 36 H 5.967246 4.896829 2.761733 2.186802 2.209698 37 H 9.274325 9.322545 7.023346 5.725125 5.841819 38 H 11.206983 10.976353 8.572845 7.378626 7.373191 39 H 13.433225 12.999183 10.594048 9.473645 9.324864 40 H 12.412907 11.386667 9.261965 8.416083 7.936767 41 H 9.936243 8.986141 6.835898 5.934082 5.485797 42 H 4.143720 2.666386 1.087470 2.175094 2.893809 43 H 3.891679 3.178658 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457056 0.000000 19 C 2.744028 2.358595 1.341323 0.000000 20 C 2.445559 2.739117 2.364173 1.328181 0.000000 21 C 2.637010 3.726088 4.042545 3.613484 2.649809 22 C 3.097465 4.134106 4.642041 4.571631 3.881652 23 C 4.721930 5.567235 6.298818 6.602575 6.140445 24 C 4.844736 5.579283 6.000374 6.180884 5.787931 25 C 6.109232 6.671955 6.904166 7.109126 6.860877 26 C 7.188814 7.741373 8.087645 8.399754 8.168877 27 C 8.398805 8.849463 9.062690 9.375845 9.234555 28 C 8.675176 9.027062 9.014341 9.239457 9.182020 29 C 7.814293 8.138831 7.978458 8.091709 8.048271 30 C 6.498170 6.920130 6.855291 6.943170 6.804787 31 C 10.044046 10.325537 10.229849 10.459412 10.468134 32 H 5.624440 6.287777 6.981545 6.551000 5.704014 33 H 5.514421 6.119463 5.998733 4.877364 3.860801 34 H 1.082869 2.109426 3.402669 3.826423 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355793 3.681811 2.727956 37 H 5.539049 6.326085 7.147844 7.559097 7.142761 38 H 7.240789 7.868342 8.398561 8.772605 8.478683 39 H 9.265850 9.718685 10.004105 10.373774 10.232452 40 H 8.309693 8.546222 8.204822 8.237460 8.268686 41 H 5.939075 6.334886 6.119298 6.073840 5.937200 42 H 4.303686 5.240183 5.250427 4.226598 2.929203 43 H 4.676740 5.873087 6.280573 5.507603 4.186518 21 22 23 24 25 21 C 0.000000 22 C 1.477462 0.000000 23 C 3.888238 2.422931 0.000000 24 C 3.612462 2.216374 1.367957 0.000000 25 C 4.863255 3.586570 2.540364 1.474992 0.000000 26 C 6.096656 4.721581 3.025698 2.507501 1.400684 27 C 7.281070 5.973332 4.408637 3.778659 2.421836 28 C 7.448243 6.305877 5.210207 4.268737 2.793873 29 C 6.485285 5.516004 4.953153 3.763722 2.421258 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324207 7.341398 9.051952 9.477346 10.910691 33 H 4.998290 6.448930 8.781623 8.594245 9.768835 34 H 2.970099 3.079345 4.282575 4.706848 6.058661 35 H 4.837277 5.239374 6.648689 6.261104 6.979173 36 H 1.085567 2.128806 4.482898 3.905454 4.935764 37 H 4.930874 3.482096 1.079996 2.211058 2.944124 38 H 6.291624 4.839802 2.726316 2.734084 2.161074 39 H 8.226944 6.869236 5.072844 4.655651 3.406704 40 H 6.948315 6.154776 5.896345 4.634406 3.406191 41 H 4.465014 3.728544 4.034511 2.672443 2.145048 42 H 2.753040 4.145750 6.481581 6.199493 7.340945 43 H 3.075688 4.099445 6.078717 6.108567 7.375718 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407970 1.399665 0.000000 29 C 2.788005 2.425377 1.398639 0.000000 30 C 2.414472 2.789695 2.409034 1.386834 0.000000 31 C 3.722638 2.456081 1.438473 2.456976 3.724753 32 H 11.927225 13.250783 13.642161 12.773131 11.395625 33 H 11.045993 12.168944 12.156563 11.015748 9.766499 34 H 6.992566 8.273453 8.721568 8.003331 6.670841 35 H 8.112588 8.971665 8.841841 7.823208 6.825696 36 H 6.254490 7.317528 7.301003 6.214594 4.925023 37 H 2.915610 4.249232 5.284288 5.308991 4.310459 38 H 1.084783 2.134149 3.386606 3.872688 3.402174 39 H 2.150182 1.084158 2.154486 3.405552 3.873816 40 H 3.872265 3.405595 2.153277 1.084293 2.150941 41 H 3.392001 3.873123 3.395842 2.149643 1.083514 42 H 8.599213 9.712127 9.736584 8.651645 7.385977 43 H 8.464743 9.675935 9.927455 9.023869 7.714116 31 32 33 34 35 31 C 0.000000 32 H 15.057690 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120237 5.568086 6.084489 0.000000 35 H 9.972332 8.027465 6.989951 4.185319 0.000000 36 H 8.620001 6.894583 4.867184 3.980560 5.076006 37 H 6.627174 9.741466 9.759455 4.971500 7.439479 38 H 4.588164 11.771709 11.254467 6.884103 8.488936 39 H 2.671707 14.061523 13.147382 9.059989 9.897143 40 H 2.672988 13.255540 11.202658 8.618596 7.984043 41 H 4.603759 10.770571 8.884734 6.262355 6.127497 42 H 11.043853 5.193271 2.569259 4.791074 6.209951 43 H 11.286499 4.795488 3.539419 4.764883 7.280175 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604175 2.256737 0.000000 39 H 8.317329 4.704452 2.463048 0.000000 40 H 6.537939 6.330769 4.956913 4.297225 0.000000 41 H 4.120650 4.780235 4.292873 4.957263 2.486895 42 H 2.494097 7.490630 8.827279 10.679383 8.919885 43 H 3.224980 6.962234 8.493970 10.543529 9.465121 41 42 43 41 H 0.000000 42 H 6.569543 0.000000 43 H 7.090039 1.782834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253060 0.0636596 0.0617090 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4344381205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23193.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2493. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2418 2002. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2318 1625. Error on total polarization charges = 0.00489 SCF Done: E(RM062X) = -1754.21262772 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0069 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.10460458D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8819, EpsInf= 1.8904) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8819, EpsInf= 1.8904) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.22D+02 6.28D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 3.18D+01 8.27D-01. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 7.70D-01 1.03D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 7.90D-03 7.26D-03. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.48D-05 8.21D-04. 129 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 3.38D-07 4.23D-05. 109 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.10D-09 2.05D-06. 20 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.33D-12 1.42D-07. 3 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 1.00D-14 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.22D-15 Solved reduced A of dimension 906 with 132 vectors. Isotropic polarizability for W= 0.000000 306.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97538 -25.28610 -25.27340 -19.67663 -14.87260 Alpha occ. eigenvalues -- -14.81201 -14.78017 -14.76787 -14.76749 -10.66577 Alpha occ. eigenvalues -- -10.66131 -10.65084 -10.64223 -10.63372 -10.62893 Alpha occ. eigenvalues -- -10.61473 -10.61412 -10.61048 -10.60431 -10.60086 Alpha occ. eigenvalues -- -10.59548 -10.59311 -10.59125 -10.58719 -10.58068 Alpha occ. eigenvalues -- -10.57912 -10.57877 -10.57445 -10.56885 -10.55105 Alpha occ. eigenvalues -- -8.32078 -6.24047 -6.23817 -6.23630 -1.38204 Alpha occ. eigenvalues -- -1.37326 -1.22312 -1.19601 -1.09674 -1.03318 Alpha occ. eigenvalues -- -1.01917 -1.01659 -0.98593 -0.96865 -0.95438 Alpha occ. eigenvalues -- -0.91151 -0.90679 -0.86656 -0.86493 -0.85772 Alpha occ. eigenvalues -- -0.84816 -0.81636 -0.75152 -0.73610 -0.73252 Alpha occ. eigenvalues -- -0.71836 -0.71175 -0.70880 -0.69886 -0.66658 Alpha occ. eigenvalues -- -0.65369 -0.64417 -0.64069 -0.63814 -0.62230 Alpha occ. eigenvalues -- -0.61744 -0.60009 -0.59740 -0.57942 -0.57337 Alpha occ. eigenvalues -- -0.57012 -0.56508 -0.55219 -0.54330 -0.53841 Alpha occ. eigenvalues -- -0.53458 -0.52550 -0.51621 -0.51265 -0.51182 Alpha occ. eigenvalues -- -0.50701 -0.49607 -0.49498 -0.48063 -0.47832 Alpha occ. eigenvalues -- -0.47553 -0.46441 -0.45504 -0.44877 -0.44469 Alpha occ. eigenvalues -- -0.44148 -0.43118 -0.42280 -0.41924 -0.40516 Alpha occ. eigenvalues -- -0.39801 -0.39439 -0.36850 -0.36648 -0.35988 Alpha occ. eigenvalues -- -0.35749 -0.34930 -0.34316 -0.33520 -0.32777 Alpha occ. eigenvalues -- -0.31045 -0.28715 -0.27097 Alpha virt. eigenvalues -- -0.06711 -0.03428 -0.00063 0.01713 0.03250 Alpha virt. eigenvalues -- 0.04622 0.06135 0.07795 0.08359 0.08457 Alpha virt. eigenvalues -- 0.09144 0.10757 0.12196 0.13762 0.14507 Alpha virt. eigenvalues -- 0.15016 0.15319 0.16262 0.16847 0.17280 Alpha virt. eigenvalues -- 0.17591 0.18480 0.18960 0.19787 0.20146 Alpha virt. eigenvalues -- 0.20252 0.21347 0.21887 0.22876 0.23073 Alpha virt. eigenvalues -- 0.23822 0.24153 0.24583 0.25328 0.26872 Alpha virt. eigenvalues -- 0.27241 0.28163 0.28801 0.29103 0.29407 Alpha virt. eigenvalues -- 0.30831 0.31924 0.33145 0.33986 0.34155 Alpha virt. eigenvalues -- 0.35838 0.36369 0.36721 0.38639 0.39213 Alpha virt. eigenvalues -- 0.39825 0.40555 0.41830 0.43227 0.43971 Alpha virt. eigenvalues -- 0.44995 0.46602 0.47350 0.49542 0.50945 Alpha virt. eigenvalues -- 0.51550 0.52488 0.53579 0.53894 0.54131 Alpha virt. eigenvalues -- 0.54815 0.55384 0.55823 0.56587 0.56969 Alpha virt. eigenvalues -- 0.57770 0.58005 0.58387 0.58913 0.59183 Alpha virt. eigenvalues -- 0.59854 0.60244 0.60567 0.61486 0.61777 Alpha virt. eigenvalues -- 0.62218 0.62504 0.63000 0.63477 0.64200 Alpha virt. eigenvalues -- 0.64519 0.64533 0.64711 0.66213 0.66484 Alpha virt. eigenvalues -- 0.67580 0.67775 0.69169 0.69385 0.69877 Alpha virt. eigenvalues -- 0.70508 0.70958 0.71106 0.71655 0.72307 Alpha virt. eigenvalues -- 0.72786 0.73495 0.74534 0.75315 0.75406 Alpha virt. eigenvalues -- 0.76571 0.77659 0.78017 0.78610 0.79867 Alpha virt. eigenvalues -- 0.80377 0.80844 0.81837 0.82141 0.82453 Alpha virt. eigenvalues -- 0.83154 0.83840 0.84126 0.84401 0.86390 Alpha virt. eigenvalues -- 0.86745 0.86968 0.87287 0.87983 0.88513 Alpha virt. eigenvalues -- 0.88900 0.89024 0.89838 0.89892 0.90622 Alpha virt. eigenvalues -- 0.91007 0.91576 0.92102 0.92689 0.93014 Alpha virt. eigenvalues -- 0.93762 0.94976 0.95187 0.95660 0.97095 Alpha virt. eigenvalues -- 0.97687 0.97846 0.98722 0.99996 1.00891 Alpha virt. eigenvalues -- 1.02011 1.02744 1.03572 1.04129 1.04683 Alpha virt. eigenvalues -- 1.05371 1.06592 1.07169 1.08310 1.08982 Alpha virt. eigenvalues -- 1.11279 1.13424 1.14463 1.15215 1.15317 Alpha virt. eigenvalues -- 1.18035 1.18604 1.18781 1.20659 1.21880 Alpha virt. eigenvalues -- 1.23033 1.23840 1.25137 1.26252 1.27461 Alpha virt. eigenvalues -- 1.28295 1.28843 1.29272 1.29537 1.31861 Alpha virt. eigenvalues -- 1.32896 1.34096 1.35904 1.36795 1.37126 Alpha virt. eigenvalues -- 1.38083 1.38839 1.39473 1.39891 1.40903 Alpha virt. eigenvalues -- 1.42185 1.42744 1.43336 1.43550 1.44024 Alpha virt. eigenvalues -- 1.44370 1.45345 1.46627 1.47306 1.48004 Alpha virt. eigenvalues -- 1.48373 1.49102 1.49464 1.51124 1.52331 Alpha virt. eigenvalues -- 1.52468 1.53955 1.55528 1.56694 1.57059 Alpha virt. eigenvalues -- 1.57146 1.57302 1.58078 1.59125 1.60060 Alpha virt. eigenvalues -- 1.62522 1.65125 1.66327 1.68740 1.69522 Alpha virt. eigenvalues -- 1.70058 1.70694 1.71539 1.74767 1.75501 Alpha virt. eigenvalues -- 1.76119 1.77232 1.78654 1.79823 1.81487 Alpha virt. eigenvalues -- 1.81857 1.82440 1.84234 1.84580 1.84663 Alpha virt. eigenvalues -- 1.85747 1.85840 1.86527 1.87153 1.88968 Alpha virt. eigenvalues -- 1.90377 1.90836 1.91245 1.91731 1.93223 Alpha virt. eigenvalues -- 1.93836 1.95651 1.95723 1.96582 1.97076 Alpha virt. eigenvalues -- 1.97986 1.98349 1.98565 1.99728 2.00620 Alpha virt. eigenvalues -- 2.01081 2.01188 2.01661 2.01999 2.03311 Alpha virt. eigenvalues -- 2.04465 2.05016 2.05164 2.05886 2.06995 Alpha virt. eigenvalues -- 2.07946 2.09065 2.09805 2.10731 2.11783 Alpha virt. eigenvalues -- 2.13009 2.14250 2.14691 2.15248 2.15430 Alpha virt. eigenvalues -- 2.17899 2.18620 2.18929 2.20626 2.21651 Alpha virt. eigenvalues -- 2.22287 2.23048 2.23859 2.26081 2.26915 Alpha virt. eigenvalues -- 2.28097 2.29359 2.30363 2.30550 2.31144 Alpha virt. eigenvalues -- 2.32007 2.32532 2.32882 2.33342 2.35020 Alpha virt. eigenvalues -- 2.36799 2.37859 2.38686 2.40020 2.40627 Alpha virt. eigenvalues -- 2.41547 2.41712 2.42505 2.43262 2.43851 Alpha virt. eigenvalues -- 2.44889 2.46375 2.47018 2.47322 2.49036 Alpha virt. eigenvalues -- 2.49682 2.50592 2.51109 2.51655 2.52173 Alpha virt. eigenvalues -- 2.52672 2.55032 2.55598 2.56144 2.58117 Alpha virt. eigenvalues -- 2.58208 2.59749 2.60503 2.60873 2.61307 Alpha virt. eigenvalues -- 2.61519 2.63090 2.63985 2.64081 2.64722 Alpha virt. eigenvalues -- 2.65552 2.65802 2.66687 2.68330 2.68819 Alpha virt. eigenvalues -- 2.69126 2.70232 2.71250 2.71913 2.74725 Alpha virt. eigenvalues -- 2.75427 2.76985 2.78303 2.79088 2.80486 Alpha virt. eigenvalues -- 2.81872 2.84399 2.85816 2.86129 2.86367 Alpha virt. eigenvalues -- 2.87131 2.88257 2.90229 2.90798 2.92966 Alpha virt. eigenvalues -- 2.95377 2.96728 2.97584 3.02664 3.04603 Alpha virt. eigenvalues -- 3.05367 3.05681 3.05904 3.09290 3.12118 Alpha virt. eigenvalues -- 3.12771 3.16540 3.18090 3.19519 3.19896 Alpha virt. eigenvalues -- 3.23628 3.25940 3.26499 3.28809 3.35220 Alpha virt. eigenvalues -- 3.38844 3.39447 3.40873 3.44280 3.46134 Alpha virt. eigenvalues -- 3.48963 3.50649 3.52213 3.56366 3.58144 Alpha virt. eigenvalues -- 3.78119 3.82553 4.00354 4.02908 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0.000000 -0.000000 0.000566 0.000543 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000236 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001798 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.383945 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.026794 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001456 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000207 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 18 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000126 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000284 21 C -0.000068 0.000000 0.000000 -0.000000 -0.000032 0.000988 22 C 0.002093 -0.000003 -0.000000 0.000000 -0.000286 0.000275 23 C 0.360347 0.004842 0.000005 0.000001 0.000601 -0.000000 24 C -0.003981 -0.011061 -0.000168 -0.000165 -0.010915 0.000000 25 C -0.006138 -0.035015 0.002558 0.002693 -0.037403 0.000000 26 C 0.002668 0.370840 -0.027469 0.000563 0.004368 -0.000000 27 C 0.000121 -0.031309 0.378033 0.003817 0.000521 -0.000000 28 C -0.000000 0.003387 -0.038686 -0.039794 0.003403 0.000000 29 C 0.000003 0.000572 0.003754 0.378791 -0.033668 -0.000000 30 C -0.000205 0.004597 0.000595 -0.027304 0.377137 -0.000000 31 C 0.000000 -0.000204 -0.004707 -0.004892 -0.000177 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 0.001317 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 0.000068 0.001548 37 H 0.480921 0.001773 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001773 0.556606 -0.004154 0.000016 -0.000132 0.000000 39 H -0.000001 -0.004154 0.527146 -0.000131 0.000015 0.000000 40 H 0.000000 0.000016 -0.000131 0.526866 -0.003933 -0.000000 41 H -0.000008 -0.000132 0.000015 -0.003933 0.522499 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.510276 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019994 43 1 S 0.000049 2 F -0.000000 3 F 0.000309 4 O 0.000036 5 H 0.000119 6 N -0.000142 7 N 0.000250 8 N -0.042560 9 N -0.000003 10 N 0.000000 11 C 0.000161 12 C 0.000958 13 C 0.386449 14 C -0.041571 15 C 0.005717 16 C -0.000082 17 C -0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000055 21 C -0.003628 22 C -0.000074 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 -0.000009 34 H -0.000008 35 H -0.000000 36 H 0.000613 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019994 43 H 0.521126 Mulliken charges: 1 1 S 0.339650 2 F -0.295773 3 F -0.291129 4 O -0.585965 5 H 0.377612 6 N -0.498720 7 N -0.336175 8 N -0.284890 9 N -0.496392 10 N -0.488900 11 C 0.224550 12 C 0.286323 13 C -0.092895 14 C 0.296225 15 C -0.127632 16 C -0.136356 17 C 0.326996 18 C -0.172837 19 C -0.099194 20 C 0.329780 21 C -0.157478 22 C 0.088517 23 C -0.391324 24 C 0.253991 25 C 0.067175 26 C -0.149903 27 C -0.110533 28 C 0.049691 29 C -0.105039 30 C -0.142054 31 C 0.248108 32 H 0.169637 33 H 0.188445 34 H 0.169013 35 H 0.169839 36 H 0.196186 37 H 0.186859 38 H 0.139213 39 H 0.162643 40 H 0.162932 41 H 0.163393 42 H 0.174179 43 H 0.192229 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.339650 2 F -0.295773 3 F -0.291129 4 O -0.208353 6 N -0.498720 7 N -0.336175 8 N -0.284890 9 N -0.496392 10 N -0.488900 11 C 0.394187 12 C 0.474767 13 C 0.273514 14 C 0.296225 15 C -0.127632 16 C 0.032657 17 C 0.326996 18 C -0.002998 19 C -0.099194 20 C 0.329780 21 C 0.038709 22 C 0.088517 23 C -0.204465 24 C 0.253991 25 C 0.067175 26 C -0.010690 27 C 0.052110 28 C 0.049691 29 C 0.057893 30 C 0.021339 31 C 0.248108 APT charges: 1 1 S -0.028319 2 F -0.576070 3 F -0.669401 4 O -0.899413 5 H 0.530071 6 N -0.584127 7 N -0.406006 8 N -0.383234 9 N -0.592640 10 N -0.475953 11 C 0.318548 12 C 0.412394 13 C 0.363127 14 C 0.866605 15 C -0.537229 16 C -0.139007 17 C 0.502932 18 C 0.370491 19 C -0.722316 20 C 1.032741 21 C 0.073111 22 C 0.434761 23 C -0.083080 24 C 0.107538 25 C 0.309060 26 C -0.184639 27 C 0.040645 28 C -0.076942 29 C 0.069303 30 C -0.201560 31 C 0.346423 32 H 0.079593 33 H 0.119888 34 H 0.149797 35 H 0.017372 36 H 0.004886 37 H 0.114293 38 H 0.056009 39 H 0.060580 40 H 0.060147 41 H 0.097038 42 H 0.049746 43 H -0.027164 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.028319 2 F -0.576070 3 F -0.669401 4 O -0.369342 6 N -0.584127 7 N -0.406006 8 N -0.383234 9 N -0.592640 10 N -0.475953 11 C 0.398141 12 C 0.532282 13 C 0.385709 14 C 0.866605 15 C -0.537229 16 C 0.010790 17 C 0.502932 18 C 0.387862 19 C -0.722316 20 C 1.032741 21 C 0.077997 22 C 0.434761 23 C 0.031213 24 C 0.107538 25 C 0.309060 26 C -0.128630 27 C 0.101225 28 C -0.076942 29 C 0.129451 30 C -0.104521 31 C 0.346423 Electronic spatial extent (au): = 99968.8307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6733 Y= -3.9001 Z= -2.7929 Tot= 5.4916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.5261 YY= -230.8514 ZZ= -288.2375 XY= 22.2336 XZ= 26.7593 YZ= -62.0430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 66.0123 YY= -4.3131 ZZ= -61.6991 XY= 22.2336 XZ= 26.7593 YZ= -62.0430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -971.8255 YYY= -4601.4124 ZZZ= -6075.7387 XYY= -184.0905 XXY= -1195.3304 XXZ= -1093.0333 XZZ= -177.4348 YZZ= -2793.9606 YYZ= -1972.8837 XYZ= 259.6299 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7492.5821 YYYY= -68900.3288 ZZZZ= -112782.3259 XXXY= -6913.5704 XXXZ= -3973.1470 YYYX= -6569.9473 YYYZ= -35909.7027 ZZZX= -2959.1165 ZZZY= -55769.9101 XXYY= -10611.6086 XXZZ= -12237.7297 YYZZ= -37339.8713 XXYZ= -8249.0715 YYXZ= 749.4836 ZZXY= -542.1398 N-N= 2.864434438121D+03 E-N=-9.834613816338D+03 KE= 1.742186912862D+03 Exact polarizability: 225.641 3.440 295.745 -62.231 22.605 396.954 Approx polarizability: 272.706 19.583 379.627 -45.316 23.162 387.630 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8359 -2.3995 -0.0016 -0.0014 -0.0011 6.3282 Low frequencies --- 12.4060 20.5875 27.0923 Diagonal vibrational polarizability: 211.8211110 174.4330383 54.5786595 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 12.2370 20.5541 27.0273 Red. masses -- 9.9253 3.7802 9.2091 Frc consts -- 0.0009 0.0009 0.0040 IR Inten -- 1.0771 0.0227 1.0811 Atom AN X Y Z X Y Z X Y Z 1 16 0.16 -0.09 0.04 -0.02 0.01 -0.00 0.03 0.03 -0.03 2 9 0.00 0.09 0.22 0.00 0.05 -0.01 -0.13 0.11 0.28 3 9 0.05 -0.01 0.03 0.02 -0.01 -0.00 -0.13 -0.01 -0.25 4 8 0.00 -0.03 -0.04 -0.03 0.00 -0.00 -0.00 0.04 -0.03 5 1 -0.05 -0.01 -0.06 -0.02 -0.00 -0.00 0.06 0.01 -0.01 6 7 -0.16 0.05 -0.10 0.02 -0.03 0.01 0.19 -0.19 -0.01 7 7 -0.11 0.02 -0.10 -0.01 -0.02 0.00 0.17 -0.12 0.05 8 7 -0.05 -0.02 -0.09 -0.00 -0.02 0.01 0.06 -0.03 -0.00 9 7 0.07 -0.05 -0.00 -0.01 0.01 -0.00 -0.02 0.04 -0.03 10 7 -0.25 0.12 -0.15 -0.00 -0.02 0.01 -0.02 -0.07 -0.00 11 6 -0.17 0.05 -0.10 0.00 -0.03 0.01 0.24 -0.21 0.05 12 6 -0.09 0.00 -0.09 0.01 -0.03 0.01 0.07 -0.08 -0.04 13 6 0.02 -0.06 -0.08 -0.01 -0.02 0.01 -0.02 0.08 -0.01 14 6 0.04 -0.04 -0.02 -0.01 -0.00 -0.00 -0.02 0.05 -0.04 15 6 0.06 -0.01 0.05 -0.00 0.01 -0.00 -0.03 0.04 -0.04 16 6 0.03 0.03 0.10 -0.01 0.03 -0.01 -0.06 0.05 0.04 17 6 0.03 0.06 0.17 0.01 0.04 -0.01 -0.09 0.08 0.17 18 6 0.07 0.05 0.20 0.02 0.03 -0.01 -0.06 0.08 0.20 19 6 0.07 0.02 0.15 0.03 0.02 -0.01 -0.06 0.05 0.07 20 6 0.06 -0.00 0.08 0.02 0.01 -0.00 -0.06 0.03 -0.06 21 6 0.11 -0.07 0.01 -0.01 0.00 -0.00 -0.02 0.05 -0.04 22 6 0.11 -0.07 0.02 -0.02 0.01 -0.00 -0.01 0.04 -0.04 23 6 0.13 -0.07 0.03 -0.01 0.01 0.00 0.03 0.01 -0.03 24 6 0.08 -0.05 0.00 -0.00 0.00 0.00 0.00 0.02 -0.03 25 6 0.02 -0.02 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.03 26 6 0.01 -0.00 -0.02 0.22 -0.07 0.08 -0.02 -0.01 -0.05 27 6 -0.06 0.03 -0.05 0.22 -0.07 0.09 -0.02 -0.03 -0.04 28 6 -0.11 0.05 -0.09 -0.00 -0.01 0.01 -0.01 -0.03 -0.02 29 6 -0.10 0.04 -0.09 -0.21 0.06 -0.07 0.00 -0.02 0.00 30 6 -0.03 0.00 -0.06 -0.21 0.06 -0.07 0.01 -0.00 -0.00 31 6 -0.19 0.09 -0.12 -0.00 -0.02 0.01 -0.02 -0.06 -0.01 32 1 -0.23 0.09 -0.11 0.00 -0.02 0.01 0.34 -0.30 0.08 33 1 -0.05 -0.02 -0.08 0.02 -0.03 0.01 -0.00 -0.03 -0.08 34 1 0.01 0.03 0.09 -0.02 0.03 -0.01 -0.05 0.05 0.02 35 1 0.10 0.06 0.26 0.03 0.05 -0.02 -0.01 0.08 0.31 36 1 0.14 -0.09 0.01 -0.00 -0.01 -0.00 -0.02 0.06 -0.04 37 1 0.14 -0.08 0.04 -0.02 0.02 0.00 0.05 -0.00 -0.03 38 1 0.05 -0.02 0.01 0.41 -0.12 0.15 -0.03 -0.00 -0.07 39 1 -0.07 0.04 -0.05 0.39 -0.13 0.15 -0.04 -0.03 -0.06 40 1 -0.14 0.05 -0.12 -0.38 0.10 -0.13 0.01 -0.03 0.02 41 1 -0.02 -0.01 -0.06 -0.37 0.11 -0.13 0.02 0.00 0.01 42 1 0.06 -0.08 -0.07 0.00 -0.02 0.01 -0.08 0.12 -0.07 43 1 0.02 -0.09 -0.14 -0.02 -0.03 0.01 0.00 0.14 0.07 4 5 6 A A A Frequencies -- 37.9679 49.9801 54.7911 Red. masses -- 8.2815 6.5724 7.9604 Frc consts -- 0.0070 0.0097 0.0141 IR Inten -- 1.3964 0.7067 1.7383 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.08 -0.02 0.08 -0.01 0.06 0.08 -0.12 0.05 2 9 -0.05 -0.02 0.10 -0.05 0.04 -0.01 -0.04 0.12 -0.15 3 9 -0.05 -0.04 0.02 -0.01 -0.09 -0.11 -0.00 0.06 0.16 4 8 -0.01 -0.07 -0.07 -0.09 0.01 -0.01 -0.14 0.04 -0.09 5 1 -0.04 -0.01 -0.09 -0.17 0.04 -0.03 -0.04 0.02 -0.06 6 7 0.22 0.17 0.08 0.23 -0.03 0.04 0.03 -0.01 0.03 7 7 -0.01 0.15 -0.07 -0.23 0.14 -0.06 0.17 -0.10 0.02 8 7 0.05 0.06 0.03 -0.02 -0.01 0.01 -0.02 -0.00 0.02 9 7 -0.05 -0.09 -0.03 0.00 0.03 0.01 -0.05 -0.07 -0.00 10 7 0.19 0.19 -0.07 -0.14 -0.03 0.01 -0.03 0.18 -0.10 11 6 0.10 0.21 -0.04 -0.07 0.12 -0.04 0.19 -0.10 0.03 12 6 0.19 0.07 0.12 0.26 -0.11 0.07 -0.10 0.05 0.02 13 6 -0.01 -0.03 0.03 -0.05 -0.04 0.01 -0.09 0.00 0.02 14 6 -0.02 -0.07 -0.02 -0.07 0.00 -0.02 -0.11 0.02 -0.03 15 6 -0.02 -0.07 -0.00 -0.05 0.02 -0.01 -0.10 0.06 0.02 16 6 -0.03 -0.06 -0.00 -0.06 0.03 0.02 -0.09 0.09 -0.02 17 6 -0.04 -0.04 0.08 -0.04 0.03 -0.04 -0.05 0.10 -0.09 18 6 -0.03 -0.04 0.15 -0.00 0.03 -0.14 -0.03 0.10 -0.10 19 6 -0.04 -0.04 0.13 0.01 -0.01 -0.16 -0.02 0.08 -0.02 20 6 -0.03 -0.05 0.05 -0.02 -0.02 -0.09 -0.05 0.06 0.06 21 6 -0.03 -0.10 -0.01 -0.04 0.03 -0.02 -0.09 -0.02 -0.01 22 6 -0.05 -0.10 -0.02 -0.01 0.03 0.01 -0.05 -0.06 -0.00 23 6 -0.10 -0.06 -0.02 0.12 -0.03 0.08 0.14 -0.15 0.08 24 6 -0.07 -0.06 -0.03 0.07 -0.00 0.05 0.05 -0.11 0.04 25 6 -0.05 -0.02 -0.04 0.07 -0.01 0.05 0.06 -0.09 0.03 26 6 -0.01 0.01 0.01 0.04 -0.01 0.03 0.04 -0.04 0.06 27 6 0.04 0.06 0.01 0.00 -0.02 0.02 0.03 0.01 0.03 28 6 0.05 0.08 -0.06 -0.01 -0.02 0.04 0.04 0.02 -0.02 29 6 0.01 0.04 -0.12 0.04 -0.02 0.06 0.07 -0.03 -0.03 30 6 -0.04 -0.01 -0.11 0.07 -0.01 0.07 0.08 -0.08 -0.01 31 6 0.12 0.13 -0.06 -0.07 -0.02 0.02 0.00 0.09 -0.06 32 1 0.09 0.29 -0.11 -0.18 0.22 -0.08 0.33 -0.17 0.03 33 1 0.26 0.01 0.22 0.46 -0.23 0.13 -0.25 0.13 0.02 34 1 -0.02 -0.07 -0.05 -0.10 0.05 0.10 -0.12 0.09 -0.00 35 1 -0.02 -0.06 0.22 0.01 0.08 -0.19 -0.05 0.11 -0.17 36 1 -0.03 -0.12 0.01 -0.02 0.02 -0.04 -0.07 -0.04 0.01 37 1 -0.12 -0.04 -0.02 0.19 -0.05 0.11 0.23 -0.20 0.12 38 1 -0.01 0.00 0.06 0.03 -0.01 0.02 0.01 -0.04 0.09 39 1 0.07 0.09 0.05 -0.03 -0.02 0.00 -0.00 0.05 0.05 40 1 0.02 0.05 -0.17 0.03 -0.02 0.08 0.08 -0.03 -0.07 41 1 -0.07 -0.04 -0.15 0.10 -0.01 0.09 0.10 -0.12 -0.02 42 1 -0.03 -0.04 0.11 -0.02 -0.05 0.03 -0.08 -0.01 0.04 43 1 -0.02 -0.05 0.02 -0.09 -0.06 0.02 -0.12 -0.01 0.04 7 8 9 A A A Frequencies -- 56.7941 89.9679 96.3575 Red. masses -- 11.0479 7.2183 9.2087 Frc consts -- 0.0210 0.0344 0.0504 IR Inten -- 0.1682 2.3960 1.1543 Atom AN X Y Z X Y Z X Y Z 1 16 0.27 -0.12 0.10 0.02 -0.01 -0.07 0.02 0.01 0.04 2 9 0.00 0.04 0.01 0.06 0.01 -0.11 0.06 -0.05 -0.22 3 9 0.04 -0.01 0.01 -0.06 0.08 -0.10 -0.07 0.16 0.22 4 8 -0.01 0.02 0.01 0.10 0.07 0.13 -0.02 -0.00 -0.05 5 1 -0.02 0.02 0.01 0.07 0.07 0.12 -0.07 0.01 -0.07 6 7 -0.02 -0.02 0.01 -0.04 -0.17 0.03 0.22 -0.19 -0.09 7 7 -0.05 0.00 0.01 -0.18 0.06 0.15 -0.13 0.02 -0.10 8 7 -0.01 -0.01 0.01 -0.00 0.02 0.07 -0.08 -0.00 -0.11 9 7 -0.21 0.08 -0.08 -0.04 -0.05 0.02 0.05 0.03 -0.01 10 7 0.39 -0.12 0.15 0.07 0.20 -0.13 -0.01 -0.13 0.08 11 6 -0.05 -0.00 0.01 -0.20 -0.05 0.13 0.06 -0.10 -0.10 12 6 0.01 -0.03 0.00 0.08 -0.11 -0.01 0.13 -0.13 -0.10 13 6 -0.00 -0.01 0.01 0.04 0.13 0.06 -0.04 0.00 -0.11 14 6 -0.01 0.01 0.01 0.05 0.10 0.07 -0.01 -0.01 -0.05 15 6 0.00 0.03 0.01 0.02 0.05 0.00 -0.02 -0.01 0.02 16 6 -0.00 0.04 0.03 0.04 0.02 -0.06 0.01 -0.04 -0.07 17 6 0.01 0.03 -0.01 0.03 0.02 -0.02 -0.01 -0.03 -0.02 18 6 0.03 0.03 -0.07 -0.02 0.03 0.09 -0.08 -0.03 0.22 19 6 0.04 0.02 -0.07 -0.03 0.04 0.11 -0.10 0.04 0.30 20 6 0.02 0.01 -0.02 -0.00 0.06 0.02 -0.06 0.05 0.16 21 6 -0.00 0.02 0.01 -0.03 0.09 0.04 0.03 -0.03 -0.02 22 6 -0.02 0.01 -0.00 -0.03 0.01 -0.01 0.05 -0.01 0.01 23 6 0.12 -0.08 0.04 0.02 -0.10 -0.06 0.01 0.05 0.03 24 6 -0.14 0.03 -0.06 -0.02 -0.11 -0.01 0.03 0.06 0.00 25 6 -0.23 0.06 -0.09 -0.01 -0.12 -0.01 0.01 0.08 -0.01 26 6 -0.22 0.06 -0.09 -0.01 -0.09 0.02 -0.00 0.06 -0.02 27 6 -0.13 0.03 -0.05 0.01 -0.05 0.01 -0.02 0.04 -0.02 28 6 -0.06 0.01 -0.02 0.02 -0.05 -0.04 -0.02 0.04 0.01 29 6 -0.14 0.03 -0.06 0.02 -0.08 -0.06 -0.02 0.06 0.02 30 6 -0.23 0.06 -0.09 0.00 -0.11 -0.05 -0.01 0.08 0.01 31 6 0.16 -0.06 0.06 0.04 0.05 -0.07 -0.01 -0.03 0.03 32 1 -0.07 0.00 0.01 -0.33 -0.06 0.19 0.07 -0.11 -0.09 33 1 0.03 -0.04 -0.00 0.22 -0.16 -0.09 0.21 -0.17 -0.10 34 1 -0.02 0.05 0.10 0.08 0.00 -0.15 0.07 -0.07 -0.24 35 1 0.04 0.06 -0.11 -0.03 -0.02 0.14 -0.12 -0.13 0.30 36 1 0.00 0.01 0.01 -0.09 0.12 0.08 0.03 -0.03 -0.04 37 1 0.24 -0.14 0.07 0.05 -0.13 -0.08 -0.01 0.07 0.04 38 1 -0.26 0.07 -0.10 -0.02 -0.10 0.04 0.01 0.06 -0.04 39 1 -0.09 0.02 -0.04 0.01 -0.03 0.03 -0.02 0.03 -0.03 40 1 -0.10 0.02 -0.04 0.02 -0.07 -0.09 -0.03 0.06 0.03 41 1 -0.25 0.07 -0.10 -0.00 -0.14 -0.07 -0.01 0.09 0.02 42 1 0.01 -0.01 0.01 -0.02 0.18 -0.02 -0.04 0.01 -0.13 43 1 -0.02 -0.02 0.01 0.09 0.20 0.11 -0.01 0.02 -0.13 10 11 12 A A A Frequencies -- 103.2876 129.5340 147.4814 Red. masses -- 7.9448 9.9491 9.3669 Frc consts -- 0.0499 0.0984 0.1200 IR Inten -- 1.3958 6.3428 5.1526 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.04 -0.07 0.04 -0.02 -0.03 0.05 -0.02 0.05 2 9 -0.03 -0.12 0.22 -0.09 -0.02 0.18 0.04 -0.03 0.06 3 9 0.06 0.08 0.25 0.07 0.12 0.28 0.06 0.03 0.01 4 8 -0.02 0.08 -0.01 -0.01 -0.01 0.03 0.06 -0.02 0.00 5 1 -0.05 0.10 -0.02 0.03 -0.04 0.04 0.02 -0.01 -0.01 6 7 0.12 -0.13 -0.05 -0.06 -0.03 0.11 0.08 -0.02 -0.10 7 7 -0.07 0.02 -0.02 -0.04 -0.02 0.12 -0.01 0.02 -0.11 8 7 -0.06 0.03 -0.05 0.07 -0.07 0.11 -0.08 0.06 -0.11 9 7 0.10 -0.06 0.06 -0.17 0.09 -0.16 -0.28 0.12 -0.08 10 7 0.10 0.08 -0.05 -0.20 -0.20 -0.08 -0.15 0.31 -0.08 11 6 0.03 -0.08 -0.02 -0.12 0.01 0.11 0.08 -0.03 -0.10 12 6 0.06 -0.06 -0.07 0.05 -0.07 0.11 -0.02 0.03 -0.11 13 6 -0.01 0.05 -0.05 0.03 -0.04 0.10 0.01 0.01 -0.09 14 6 0.01 0.07 0.01 -0.01 -0.01 0.00 0.04 -0.01 -0.00 15 6 -0.01 0.09 0.12 -0.02 -0.02 -0.11 0.05 -0.02 -0.03 16 6 -0.01 0.05 0.21 -0.01 -0.04 -0.09 0.06 -0.02 -0.03 17 6 -0.02 -0.03 0.06 -0.04 -0.03 0.00 0.05 -0.02 0.01 18 6 -0.03 -0.02 -0.23 -0.02 -0.04 0.01 0.05 -0.03 0.02 19 6 -0.03 0.02 -0.22 -0.03 0.02 -0.02 0.05 -0.02 -0.01 20 6 -0.03 0.06 0.04 -0.03 0.01 -0.00 0.06 -0.01 -0.02 21 6 0.08 0.03 0.05 -0.08 0.03 -0.07 -0.01 -0.00 -0.00 22 6 0.09 -0.01 0.04 -0.11 0.04 -0.11 -0.11 0.05 -0.02 23 6 -0.08 0.01 -0.08 0.03 0.01 -0.04 -0.10 0.03 -0.02 24 6 0.00 -0.05 -0.01 -0.07 0.07 -0.12 -0.24 0.09 -0.06 25 6 -0.02 -0.06 -0.01 0.03 0.08 -0.11 -0.15 0.01 0.01 26 6 -0.03 -0.05 -0.01 0.09 0.05 -0.09 -0.03 -0.05 0.05 27 6 -0.03 -0.03 -0.02 0.17 0.03 -0.07 0.12 -0.14 0.13 28 6 -0.03 -0.03 -0.03 0.18 0.03 -0.07 0.14 -0.15 0.18 29 6 -0.04 -0.03 -0.05 0.18 0.04 -0.06 0.10 -0.12 0.18 30 6 -0.04 -0.05 -0.04 0.10 0.06 -0.09 -0.05 -0.03 0.11 31 6 0.02 0.01 -0.04 0.04 -0.04 -0.08 0.02 -0.02 0.10 32 1 0.05 -0.11 -0.00 -0.22 0.05 0.12 0.15 -0.06 -0.10 33 1 0.10 -0.07 -0.10 0.12 -0.11 0.11 -0.05 0.04 -0.11 34 1 -0.03 0.08 0.41 -0.00 -0.03 -0.06 0.07 -0.03 -0.03 35 1 -0.06 0.04 -0.41 -0.02 -0.06 0.06 0.06 -0.04 0.06 36 1 0.11 0.01 0.06 -0.12 0.06 -0.06 -0.02 0.00 0.01 37 1 -0.17 0.04 -0.15 0.12 -0.02 0.01 -0.02 -0.01 0.01 38 1 -0.02 -0.05 -0.00 0.06 0.06 -0.11 -0.07 -0.03 0.00 39 1 -0.03 -0.02 -0.01 0.18 0.04 -0.06 0.17 -0.19 0.12 40 1 -0.04 -0.03 -0.06 0.20 0.03 -0.05 0.14 -0.14 0.23 41 1 -0.04 -0.06 -0.04 0.08 0.06 -0.11 -0.10 0.02 0.11 42 1 0.02 0.04 -0.07 0.02 -0.04 0.10 0.02 0.00 -0.09 43 1 -0.02 0.03 -0.07 -0.02 -0.05 0.16 0.05 0.00 -0.17 13 14 15 A A A Frequencies -- 158.9114 174.5793 191.3855 Red. masses -- 7.7567 7.9009 9.7116 Frc consts -- 0.1154 0.1419 0.2096 IR Inten -- 7.4459 1.4205 1.5069 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.13 -0.04 0.10 0.04 -0.02 -0.10 -0.07 0.02 2 9 -0.07 -0.00 0.04 0.10 -0.12 -0.13 0.11 -0.19 0.13 3 9 0.03 0.05 0.12 -0.11 -0.02 -0.11 0.02 0.27 -0.13 4 8 -0.07 -0.03 -0.01 -0.19 0.06 -0.10 -0.13 0.09 -0.27 5 1 -0.06 -0.06 -0.00 -0.17 0.08 -0.10 -0.02 0.15 -0.27 6 7 -0.04 0.06 0.05 -0.05 0.08 0.08 -0.06 0.00 -0.01 7 7 0.04 -0.08 -0.03 0.04 -0.09 -0.01 0.04 -0.06 -0.02 8 7 0.08 -0.14 0.04 0.08 -0.15 0.06 0.13 -0.11 0.00 9 7 0.07 0.11 -0.00 0.03 0.04 0.01 -0.09 -0.06 -0.03 10 7 0.20 0.26 -0.05 -0.07 0.04 -0.10 -0.00 -0.02 0.13 11 6 -0.03 0.05 -0.02 -0.03 0.05 -0.00 -0.08 0.01 -0.02 12 6 0.03 -0.05 0.09 0.02 -0.05 0.12 0.07 -0.08 -0.00 13 6 0.01 -0.14 0.03 -0.02 -0.13 0.05 0.06 -0.05 0.00 14 6 -0.03 -0.04 -0.05 -0.05 0.00 -0.01 0.01 0.02 -0.08 15 6 -0.01 -0.04 -0.13 -0.00 0.10 0.18 0.13 0.13 -0.06 16 6 -0.01 -0.05 -0.14 -0.01 0.07 0.23 0.17 0.06 -0.08 17 6 -0.04 -0.03 -0.02 0.01 0.00 0.07 0.08 -0.02 -0.01 18 6 -0.03 -0.04 0.08 -0.07 0.03 0.02 -0.01 -0.00 -0.01 19 6 -0.03 -0.00 0.03 -0.07 0.03 0.06 -0.03 0.05 -0.05 20 6 -0.03 -0.01 -0.04 -0.05 0.07 0.08 0.07 0.17 -0.05 21 6 -0.03 0.05 -0.09 0.13 -0.01 0.06 -0.03 -0.05 -0.04 22 6 0.01 0.13 -0.03 0.12 0.02 0.05 -0.13 -0.04 -0.05 23 6 0.14 0.06 -0.01 -0.10 0.08 -0.10 0.05 -0.10 0.09 24 6 0.12 0.06 0.01 -0.09 0.07 -0.07 0.01 -0.07 0.06 25 6 0.06 -0.01 0.02 -0.07 0.04 -0.07 0.02 -0.04 0.07 26 6 0.01 -0.07 -0.05 -0.01 -0.00 -0.07 -0.01 0.01 0.11 27 6 -0.11 -0.14 -0.04 0.09 -0.06 -0.02 -0.05 0.07 0.08 28 6 -0.16 -0.14 0.02 0.12 -0.07 0.00 -0.06 0.08 0.06 29 6 -0.13 -0.09 0.09 0.08 -0.03 0.00 -0.04 0.03 0.03 30 6 -0.02 -0.01 0.09 -0.02 0.02 -0.04 -0.00 -0.03 0.06 31 6 -0.06 -0.06 0.01 0.06 -0.04 -0.03 -0.04 0.07 0.08 32 1 -0.08 0.12 -0.07 -0.07 0.13 -0.06 -0.18 0.07 -0.03 33 1 0.05 -0.08 0.15 0.02 -0.08 0.20 0.12 -0.11 0.01 34 1 0.01 -0.06 -0.19 0.02 0.07 0.23 0.25 0.05 -0.10 35 1 -0.01 -0.08 0.20 -0.11 0.03 -0.07 -0.02 -0.05 0.04 36 1 -0.02 0.09 -0.17 0.26 -0.10 0.04 0.04 -0.14 0.05 37 1 0.17 0.04 -0.00 -0.18 0.11 -0.16 0.13 -0.13 0.14 38 1 0.05 -0.07 -0.11 -0.02 0.00 -0.10 -0.03 0.01 0.16 39 1 -0.13 -0.19 -0.11 0.12 -0.08 -0.02 -0.07 0.09 0.09 40 1 -0.18 -0.09 0.15 0.10 -0.05 0.04 -0.03 0.04 -0.02 41 1 -0.00 0.04 0.14 -0.05 0.04 -0.04 0.01 -0.04 0.05 42 1 0.07 -0.16 0.04 0.04 -0.15 0.04 0.04 -0.02 -0.04 43 1 -0.07 -0.18 0.08 -0.11 -0.16 0.12 0.03 -0.02 0.08 16 17 18 A A A Frequencies -- 210.6676 228.8031 257.0815 Red. masses -- 6.4129 7.2768 8.1190 Frc consts -- 0.1677 0.2244 0.3161 IR Inten -- 0.8159 2.2797 6.5713 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 0.06 -0.09 -0.07 0.12 -0.05 -0.11 0.12 2 9 -0.09 0.11 -0.02 0.08 -0.07 0.02 -0.04 0.06 0.04 3 9 -0.05 -0.04 0.06 0.02 0.04 -0.07 -0.09 0.21 -0.07 4 8 0.13 -0.00 -0.19 -0.08 -0.03 -0.08 0.12 -0.02 0.35 5 1 0.24 0.06 -0.19 -0.01 0.01 -0.08 -0.09 -0.18 0.36 6 7 -0.10 -0.04 -0.06 0.03 -0.06 0.06 0.02 0.09 -0.01 7 7 0.08 0.04 0.10 -0.08 0.09 0.11 0.03 -0.12 -0.15 8 7 0.24 0.00 0.01 -0.15 0.15 0.05 0.03 -0.17 -0.04 9 7 0.09 -0.05 -0.02 0.00 0.04 -0.10 0.06 -0.07 0.00 10 7 -0.01 0.10 0.01 0.12 0.06 -0.13 0.02 0.01 -0.07 11 6 -0.13 0.01 0.06 0.03 -0.05 0.11 0.03 0.05 -0.13 12 6 0.14 -0.04 -0.09 -0.08 0.07 0.02 0.02 -0.06 0.05 13 6 0.09 0.12 0.00 -0.07 0.06 0.05 0.04 -0.08 -0.04 14 6 0.04 0.01 -0.10 -0.04 -0.06 0.01 0.07 0.04 0.07 15 6 -0.06 -0.03 0.00 0.04 0.02 0.03 0.02 0.03 -0.02 16 6 -0.08 -0.00 -0.00 0.05 0.02 0.06 0.01 0.05 -0.06 17 6 -0.05 0.03 -0.03 0.05 -0.00 0.03 -0.00 0.05 -0.07 18 6 -0.04 0.03 -0.08 0.04 0.00 -0.01 -0.06 0.06 -0.13 19 6 -0.03 0.02 -0.00 0.04 -0.00 0.00 -0.06 0.07 0.00 20 6 -0.07 -0.02 0.04 0.05 0.02 0.01 -0.03 0.09 0.00 21 6 0.03 -0.11 -0.04 -0.00 -0.10 0.00 -0.00 0.03 0.03 22 6 0.09 -0.12 0.00 -0.06 -0.07 -0.05 0.04 -0.11 0.02 23 6 -0.10 0.06 0.01 0.01 0.07 0.12 -0.10 0.03 0.07 24 6 -0.01 0.05 -0.02 0.06 0.11 -0.02 -0.00 0.02 0.01 25 6 -0.02 0.07 -0.02 0.11 0.12 -0.05 0.01 0.05 -0.02 26 6 -0.00 0.03 -0.03 0.11 0.01 -0.16 0.02 0.01 -0.07 27 6 0.01 -0.04 0.01 -0.01 -0.12 -0.16 0.01 -0.05 -0.06 28 6 -0.00 -0.05 0.07 -0.07 -0.12 -0.08 0.01 -0.05 -0.03 29 6 -0.02 -0.01 0.09 -0.03 -0.02 0.03 0.00 -0.01 0.01 30 6 -0.03 0.06 0.05 0.08 0.11 0.01 0.01 0.05 -0.01 31 6 -0.01 -0.03 0.07 -0.05 -0.13 -0.09 0.00 -0.06 -0.04 32 1 -0.31 0.02 0.13 0.10 -0.13 0.15 0.03 0.14 -0.22 33 1 0.24 -0.06 -0.19 -0.11 0.10 -0.03 0.01 -0.09 0.17 34 1 -0.11 0.01 0.03 0.05 0.03 0.08 -0.01 0.06 -0.01 35 1 -0.06 0.05 -0.18 0.03 0.02 -0.05 -0.11 0.05 -0.25 36 1 -0.00 -0.08 -0.04 0.05 -0.17 0.06 -0.11 0.08 0.09 37 1 -0.19 0.13 0.01 0.01 0.13 0.21 -0.18 0.10 0.09 38 1 0.01 0.04 -0.07 0.20 0.02 -0.27 0.05 0.01 -0.11 39 1 0.02 -0.09 -0.03 -0.02 -0.19 -0.23 0.01 -0.07 -0.07 40 1 -0.03 -0.02 0.14 -0.09 -0.03 0.16 -0.01 -0.01 0.06 41 1 -0.04 0.11 0.09 0.10 0.17 0.08 0.01 0.07 0.00 42 1 -0.02 0.17 -0.03 -0.16 0.08 0.11 0.08 -0.05 -0.17 43 1 0.10 0.21 0.13 0.02 0.09 -0.03 0.04 -0.04 0.02 19 20 21 A A A Frequencies -- 262.9387 289.0301 303.7141 Red. masses -- 8.2537 7.0109 5.6960 Frc consts -- 0.3362 0.3451 0.3096 IR Inten -- 0.4777 0.2946 14.3045 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.02 -0.01 -0.14 0.05 0.04 0.02 -0.03 0.14 2 9 -0.06 0.04 0.06 0.02 -0.04 -0.00 -0.04 -0.03 -0.04 3 9 0.04 0.19 -0.07 0.03 -0.08 0.03 0.13 -0.04 0.02 4 8 -0.10 -0.06 -0.05 -0.03 0.07 0.02 -0.15 0.15 0.04 5 1 -0.03 -0.05 -0.05 -0.04 0.05 0.02 -0.15 0.09 0.06 6 7 0.04 -0.03 0.10 -0.02 0.00 -0.05 -0.02 -0.00 -0.06 7 7 -0.09 0.04 0.08 0.04 0.00 -0.02 0.06 0.02 0.00 8 7 -0.16 0.08 0.06 0.07 -0.00 -0.03 0.09 0.02 -0.03 9 7 0.27 -0.12 0.11 0.07 -0.01 0.06 0.03 -0.02 0.08 10 7 -0.12 0.04 0.01 -0.12 0.02 -0.13 0.05 -0.05 -0.07 11 6 0.04 -0.03 0.09 -0.01 0.01 -0.03 -0.02 0.00 -0.01 12 6 -0.09 0.04 0.09 0.04 -0.00 -0.06 0.05 0.01 -0.08 13 6 -0.08 -0.02 0.05 0.03 0.01 -0.01 0.01 0.02 -0.01 14 6 -0.04 -0.07 -0.02 0.00 0.06 0.00 -0.03 0.12 -0.01 15 6 0.04 -0.03 -0.13 -0.01 0.02 0.02 -0.02 0.05 -0.02 16 6 0.05 -0.03 -0.22 0.00 0.00 0.01 0.00 -0.01 -0.10 17 6 -0.00 -0.01 -0.09 -0.00 -0.01 0.02 -0.06 -0.03 0.03 18 6 0.01 -0.03 -0.01 0.01 -0.00 0.04 0.00 -0.05 0.19 19 6 0.01 -0.04 -0.05 0.01 -0.00 -0.01 -0.00 -0.09 -0.16 20 6 0.05 0.01 -0.09 0.00 -0.00 0.01 0.05 0.01 -0.10 21 6 0.02 -0.05 -0.04 -0.05 0.04 0.01 -0.05 0.08 0.03 22 6 0.19 -0.07 0.06 -0.06 0.03 0.01 0.04 -0.01 0.08 23 6 -0.08 0.04 -0.08 0.25 -0.09 0.19 -0.19 0.07 0.02 24 6 0.04 -0.03 0.00 0.15 -0.03 0.09 -0.07 0.02 0.03 25 6 -0.11 0.02 -0.04 -0.09 0.04 -0.04 -0.01 -0.02 0.03 26 6 -0.13 0.05 -0.02 -0.20 0.04 -0.11 0.03 -0.06 0.02 27 6 0.02 0.01 0.04 0.01 -0.04 -0.04 -0.00 -0.02 -0.01 28 6 0.14 -0.02 0.09 0.22 -0.10 0.03 -0.02 -0.01 -0.08 29 6 0.01 -0.00 0.03 -0.00 -0.00 -0.03 0.03 -0.01 -0.05 30 6 -0.14 0.03 -0.03 -0.18 0.07 -0.10 0.05 -0.03 -0.02 31 6 0.11 -0.01 0.09 0.21 -0.10 0.01 -0.02 -0.01 -0.10 32 1 0.13 -0.07 0.09 -0.05 0.01 -0.01 -0.06 -0.01 0.02 33 1 -0.14 0.06 0.09 0.06 -0.01 -0.08 0.07 0.01 -0.12 34 1 0.07 -0.04 -0.29 0.02 -0.00 -0.01 0.09 -0.04 -0.19 35 1 0.05 -0.05 0.11 0.03 -0.00 0.09 0.15 -0.06 0.58 36 1 0.05 -0.04 -0.12 -0.08 0.05 0.05 -0.10 0.13 0.02 37 1 -0.26 0.12 -0.18 0.35 -0.13 0.26 -0.30 0.13 -0.01 38 1 -0.20 0.06 -0.03 -0.33 0.09 -0.19 0.08 -0.07 0.03 39 1 0.05 -0.00 0.05 0.01 -0.03 -0.03 0.00 0.01 0.02 40 1 0.03 -0.00 0.01 -0.03 -0.00 -0.01 0.04 -0.02 -0.03 41 1 -0.20 0.05 -0.05 -0.29 0.09 -0.15 0.07 -0.08 -0.04 42 1 -0.14 -0.00 0.09 0.07 -0.01 -0.01 0.10 -0.03 0.03 43 1 -0.01 0.00 -0.02 -0.02 -0.02 -0.01 -0.08 -0.06 -0.01 22 23 24 A A A Frequencies -- 312.4669 320.7915 349.6668 Red. masses -- 7.6171 7.1956 5.8074 Frc consts -- 0.4382 0.4363 0.4184 IR Inten -- 7.6562 1.4380 10.0232 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.13 0.14 -0.02 0.08 0.06 -0.00 -0.02 0.01 2 9 -0.01 0.04 0.13 -0.05 0.09 -0.14 -0.00 -0.01 0.01 3 9 -0.10 -0.02 -0.03 0.05 0.25 -0.02 0.03 -0.13 0.03 4 8 0.01 -0.02 -0.16 0.20 -0.19 -0.11 0.22 0.14 -0.20 5 1 0.09 0.08 -0.18 0.27 -0.09 -0.13 0.23 0.30 -0.26 6 7 -0.00 -0.01 -0.01 -0.00 0.01 0.03 0.03 0.04 0.11 7 7 -0.00 0.01 -0.00 -0.01 -0.04 -0.02 -0.11 -0.12 -0.10 8 7 -0.00 0.01 -0.00 -0.01 -0.06 0.01 -0.16 -0.15 0.04 9 7 -0.04 0.10 0.14 -0.04 0.07 0.05 0.02 -0.03 0.02 10 7 0.04 -0.10 -0.13 0.01 -0.05 -0.06 0.01 0.01 -0.01 11 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.03 0.01 -0.06 12 6 0.00 -0.00 -0.02 -0.00 -0.04 0.04 -0.11 -0.08 0.17 13 6 0.02 -0.01 0.01 -0.04 0.05 0.00 -0.00 0.10 0.01 14 6 0.02 -0.05 0.01 -0.01 -0.13 -0.01 0.05 0.16 0.02 15 6 0.02 -0.06 -0.02 0.02 -0.01 0.02 -0.02 0.05 0.02 16 6 0.06 -0.06 -0.17 -0.08 0.03 0.21 0.03 -0.01 -0.08 17 6 0.09 -0.02 -0.15 -0.08 -0.00 0.13 0.00 -0.01 -0.00 18 6 0.02 -0.00 -0.21 -0.02 -0.02 0.09 0.01 -0.01 0.06 19 6 0.02 0.06 0.21 -0.02 -0.12 -0.20 -0.00 0.01 -0.05 20 6 -0.02 -0.01 0.13 0.05 -0.01 -0.12 -0.01 0.02 0.01 21 6 -0.02 -0.04 0.03 0.05 -0.08 -0.01 -0.06 0.06 0.03 22 6 -0.01 0.10 0.13 -0.03 0.07 0.05 -0.01 -0.02 0.01 23 6 -0.07 0.06 0.07 0.02 0.01 0.07 -0.03 -0.00 0.01 24 6 -0.06 0.04 0.08 -0.01 0.02 0.05 -0.00 -0.01 0.01 25 6 -0.05 -0.09 0.07 -0.03 -0.06 0.04 0.01 0.04 -0.01 26 6 -0.03 -0.11 0.06 -0.04 -0.06 0.04 0.02 0.02 -0.03 27 6 -0.01 -0.03 0.01 -0.01 -0.01 0.02 0.00 -0.01 -0.02 28 6 0.02 -0.01 -0.13 0.03 -0.00 -0.05 -0.00 -0.01 -0.00 29 6 0.05 -0.02 -0.11 0.02 -0.01 -0.06 -0.00 0.01 0.02 30 6 0.02 -0.09 -0.06 -0.01 -0.06 -0.03 0.01 0.04 0.00 31 6 0.04 0.01 -0.16 0.04 0.01 -0.08 -0.01 -0.02 0.00 32 1 -0.01 -0.01 0.00 -0.02 0.04 -0.04 0.13 0.07 -0.16 33 1 0.01 -0.00 -0.03 0.00 -0.05 0.08 -0.17 -0.09 0.33 34 1 0.02 -0.05 -0.15 -0.05 0.02 0.24 0.08 -0.03 -0.14 35 1 -0.15 -0.04 -0.53 0.12 0.03 0.31 0.03 -0.03 0.15 36 1 0.00 -0.01 -0.06 0.18 -0.17 -0.03 -0.14 0.10 0.07 37 1 -0.08 0.06 0.05 0.05 -0.01 0.08 -0.06 0.01 -0.01 38 1 -0.02 -0.12 0.08 -0.05 -0.06 0.05 0.03 0.02 -0.05 39 1 -0.01 0.07 0.09 -0.02 0.04 0.06 0.01 -0.02 -0.03 40 1 0.06 -0.02 -0.13 0.02 -0.01 -0.08 -0.01 0.01 0.04 41 1 0.03 -0.19 -0.13 -0.01 -0.11 -0.08 0.01 0.06 0.02 42 1 -0.00 0.00 0.01 -0.23 0.15 -0.11 0.04 0.16 -0.25 43 1 0.05 0.01 -0.02 0.10 0.22 0.10 0.02 0.18 0.12 25 26 27 A A A Frequencies -- 386.5353 400.3480 409.9726 Red. masses -- 7.9740 2.6177 2.9525 Frc consts -- 0.7019 0.2472 0.2924 IR Inten -- 1.5139 11.8387 0.0325 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.00 -0.06 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 -0.16 0.29 -0.03 0.02 -0.02 0.03 -0.00 -0.01 0.00 3 9 -0.01 0.13 -0.07 0.04 0.02 -0.00 0.00 -0.00 0.00 4 8 -0.12 0.17 -0.05 -0.08 -0.01 0.05 0.00 -0.00 0.00 5 1 -0.20 0.24 -0.08 -0.11 -0.06 0.06 0.00 -0.00 0.00 6 7 0.00 -0.00 -0.01 -0.02 0.04 -0.01 -0.00 0.00 0.00 7 7 -0.00 -0.01 -0.01 0.03 -0.05 -0.04 0.00 -0.00 -0.00 8 7 -0.01 -0.00 -0.00 0.05 -0.07 -0.00 0.00 -0.00 0.00 9 7 -0.08 -0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.00 10 7 0.01 0.02 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 11 6 0.01 -0.01 -0.01 -0.01 0.03 -0.04 -0.00 0.00 -0.00 12 6 -0.01 -0.00 -0.01 0.03 -0.04 0.01 0.00 -0.00 0.00 13 6 0.08 -0.03 0.01 -0.14 0.21 -0.03 -0.00 0.00 -0.00 14 6 0.08 0.08 0.08 -0.09 0.00 -0.03 -0.00 -0.00 -0.00 15 6 0.06 -0.01 0.14 -0.03 -0.03 -0.00 -0.00 0.00 0.00 16 6 0.03 -0.20 0.06 -0.01 -0.04 0.03 -0.00 0.00 -0.01 17 6 0.03 -0.23 -0.04 0.04 -0.03 -0.03 -0.00 0.00 -0.00 18 6 0.04 -0.26 -0.07 0.08 -0.04 -0.02 -0.00 0.01 0.00 19 6 -0.02 -0.21 0.02 0.08 -0.02 0.07 0.00 -0.00 -0.00 20 6 0.08 -0.03 0.11 0.05 -0.04 0.03 0.00 0.00 0.00 21 6 0.08 0.02 0.12 -0.03 0.01 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.02 0.02 -0.01 0.00 -0.00 0.01 -0.00 0.00 23 6 0.07 -0.07 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.00 24 6 -0.03 -0.03 -0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.00 25 6 0.01 0.06 -0.03 0.01 0.00 -0.00 0.00 0.00 0.00 26 6 0.03 0.04 -0.04 0.00 0.01 -0.01 -0.18 0.05 -0.07 27 6 0.03 -0.00 -0.03 -0.00 0.00 -0.00 0.19 -0.06 0.07 28 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.00 0.02 0.03 -0.00 0.00 0.00 -0.19 0.05 -0.07 30 6 0.03 0.06 0.01 -0.00 0.01 -0.00 0.19 -0.06 0.08 31 6 -0.04 -0.03 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.01 32 1 0.02 -0.01 -0.01 -0.05 0.07 -0.06 -0.00 0.00 -0.00 33 1 -0.01 -0.00 -0.00 0.04 -0.05 0.05 0.00 -0.00 0.00 34 1 0.17 -0.22 0.11 -0.03 -0.03 0.10 -0.00 0.00 -0.01 35 1 -0.04 -0.32 -0.15 0.06 -0.05 -0.06 0.00 0.01 0.01 36 1 0.04 0.02 0.17 -0.03 0.01 -0.01 0.00 -0.00 -0.00 37 1 0.14 -0.12 0.01 -0.02 0.00 -0.03 0.03 -0.01 0.01 38 1 0.04 0.05 -0.07 0.01 0.01 -0.01 -0.42 0.12 -0.16 39 1 0.04 -0.04 -0.05 -0.00 -0.00 -0.01 0.40 -0.12 0.16 40 1 -0.01 0.02 0.06 -0.00 0.00 0.00 -0.41 0.12 -0.16 41 1 0.05 0.08 0.04 -0.00 0.01 0.00 0.40 -0.12 0.15 42 1 0.19 -0.07 0.01 -0.48 0.39 -0.24 -0.01 0.01 -0.00 43 1 0.04 -0.11 -0.06 0.08 0.54 0.24 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 426.8664 456.1809 464.0410 Red. masses -- 7.8604 7.0580 5.2397 Frc consts -- 0.8439 0.8654 0.6648 IR Inten -- 53.6250 1.7651 0.1302 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.06 0.02 0.07 -0.05 0.08 0.00 -0.02 2 9 0.17 0.17 -0.01 0.12 0.05 0.03 0.01 -0.02 -0.00 3 9 -0.14 -0.01 0.07 -0.10 -0.00 0.05 0.02 0.05 -0.03 4 8 -0.05 0.05 0.01 -0.02 -0.08 -0.01 0.06 -0.03 -0.05 5 1 -0.07 -0.00 0.02 0.09 -0.07 -0.00 0.15 0.03 -0.06 6 7 0.01 -0.00 0.03 -0.01 -0.00 -0.04 -0.01 -0.01 -0.04 7 7 -0.02 -0.00 0.01 0.03 0.01 -0.01 0.03 0.01 -0.01 8 7 -0.02 -0.00 0.01 0.03 0.01 -0.01 0.02 0.02 -0.01 9 7 0.06 0.02 -0.07 -0.04 -0.13 0.19 -0.05 -0.08 0.11 10 7 -0.03 -0.01 0.01 0.09 -0.00 -0.03 -0.05 0.03 -0.06 11 6 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.01 -0.00 -0.01 12 6 -0.02 0.00 0.03 0.03 -0.00 -0.04 0.02 0.00 -0.04 13 6 0.01 -0.00 -0.01 -0.04 0.00 0.02 -0.01 -0.07 0.03 14 6 0.01 0.04 -0.06 -0.04 -0.07 0.04 -0.05 0.00 0.03 15 6 0.00 -0.03 -0.16 -0.00 -0.03 -0.01 -0.03 -0.01 -0.03 16 6 0.07 -0.20 0.16 0.07 -0.05 -0.07 -0.05 -0.02 0.09 17 6 0.19 -0.12 0.11 0.09 0.02 0.06 0.01 -0.02 -0.01 18 6 0.10 -0.16 0.07 0.00 0.01 0.05 0.05 -0.02 -0.01 19 6 -0.01 0.30 -0.11 -0.03 0.11 -0.17 0.04 0.04 0.07 20 6 -0.20 -0.01 -0.18 -0.12 -0.01 -0.08 0.02 -0.00 -0.03 21 6 -0.01 0.06 -0.09 -0.04 -0.02 0.05 -0.16 0.07 0.01 22 6 -0.01 0.01 -0.08 -0.00 0.01 0.13 -0.14 0.06 0.02 23 6 -0.05 0.08 0.00 0.03 -0.20 0.02 -0.18 -0.04 -0.08 24 6 0.06 0.05 -0.02 -0.13 -0.14 0.07 0.00 -0.12 0.08 25 6 0.02 -0.08 0.02 -0.14 0.17 -0.05 0.21 0.03 0.08 26 6 -0.05 -0.05 0.03 0.05 0.09 -0.05 0.04 0.06 -0.03 27 6 -0.03 0.01 0.03 0.12 -0.03 -0.01 -0.09 0.03 -0.07 28 6 0.02 0.01 0.01 -0.06 -0.01 -0.04 0.06 -0.03 0.01 29 6 -0.03 -0.03 -0.04 0.11 0.05 0.09 -0.11 0.09 -0.01 30 6 -0.02 -0.08 -0.01 0.03 0.16 0.01 0.05 0.10 0.02 31 6 0.06 0.04 0.01 -0.19 -0.07 -0.07 0.16 -0.14 0.07 32 1 0.02 -0.00 0.01 -0.04 0.01 -0.01 -0.03 -0.01 0.00 33 1 -0.03 0.01 0.05 0.05 -0.01 -0.06 0.04 0.00 -0.08 34 1 0.05 -0.17 0.39 0.05 -0.05 -0.18 -0.08 0.00 0.25 35 1 -0.12 -0.33 -0.13 -0.02 -0.03 0.07 0.02 -0.05 -0.04 36 1 -0.05 0.09 -0.10 0.00 -0.03 -0.01 -0.17 0.07 0.01 37 1 -0.10 0.15 0.05 0.06 -0.30 -0.12 -0.26 -0.06 -0.21 38 1 -0.10 -0.04 0.07 0.20 0.08 -0.11 -0.04 0.10 -0.14 39 1 -0.06 0.04 0.04 0.26 -0.11 0.02 -0.25 0.05 -0.15 40 1 -0.06 -0.01 -0.10 0.21 -0.01 0.25 -0.31 0.13 -0.01 41 1 -0.04 -0.10 -0.04 0.14 0.16 0.08 -0.06 0.15 -0.00 42 1 0.03 -0.01 -0.01 -0.13 0.03 0.02 0.14 -0.15 0.13 43 1 -0.01 -0.02 -0.00 0.03 0.06 0.03 -0.13 -0.22 -0.05 31 32 33 A A A Frequencies -- 476.7551 519.2134 536.8635 Red. masses -- 4.5389 5.1040 5.7342 Frc consts -- 0.6078 0.8107 0.9738 IR Inten -- 1.7393 14.8094 7.0309 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.01 -0.00 0.00 0.04 -0.00 0.04 2 9 -0.05 -0.07 -0.02 -0.05 0.05 0.04 0.10 0.04 -0.01 3 9 0.08 0.06 -0.04 0.03 -0.08 -0.03 -0.05 0.04 -0.01 4 8 0.07 0.04 -0.03 0.09 -0.13 0.03 0.00 -0.01 -0.03 5 1 0.05 0.07 -0.05 0.34 -0.23 0.10 0.19 0.03 -0.01 6 7 -0.00 -0.01 0.01 -0.01 -0.00 -0.02 -0.00 -0.00 -0.04 7 7 -0.01 0.01 0.01 0.03 0.02 0.01 0.03 0.00 -0.02 8 7 -0.01 0.01 0.00 0.02 0.02 -0.00 0.01 0.01 -0.00 9 7 0.09 -0.05 0.04 0.04 0.02 -0.01 0.13 0.01 0.02 10 7 0.06 -0.02 0.02 0.00 0.00 0.03 -0.00 0.03 0.13 11 6 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.03 12 6 -0.01 0.01 0.00 0.03 0.00 -0.02 0.02 -0.01 -0.03 13 6 0.01 -0.06 0.01 -0.13 -0.05 0.01 -0.02 -0.02 0.05 14 6 -0.03 0.07 -0.04 -0.13 -0.02 -0.05 -0.02 -0.01 0.08 15 6 -0.04 -0.02 -0.12 -0.03 0.18 0.16 -0.03 -0.03 0.07 16 6 -0.12 -0.01 0.17 0.08 0.03 -0.01 0.03 -0.06 -0.04 17 6 -0.03 -0.04 -0.06 0.07 -0.10 -0.22 0.00 0.02 0.24 18 6 0.08 -0.04 -0.03 0.02 -0.14 0.08 -0.02 0.04 -0.06 19 6 0.08 0.06 0.20 -0.05 0.08 -0.08 0.01 -0.16 -0.07 20 6 0.07 -0.02 -0.07 0.02 0.23 0.13 0.04 -0.04 0.15 21 6 -0.10 0.09 -0.06 -0.07 -0.00 -0.02 -0.21 0.05 0.00 22 6 -0.01 0.02 -0.02 -0.05 0.01 -0.02 -0.21 0.07 -0.07 23 6 0.02 -0.02 0.03 0.01 0.03 -0.01 -0.04 0.07 -0.03 24 6 -0.00 -0.00 0.00 0.04 0.02 -0.02 0.12 0.00 -0.03 25 6 -0.16 0.05 -0.06 -0.02 -0.01 -0.03 -0.01 -0.04 -0.11 26 6 -0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.10 27 6 0.10 -0.03 0.04 0.02 -0.00 -0.01 0.08 -0.01 -0.06 28 6 -0.04 0.01 -0.02 -0.00 0.00 0.01 0.01 0.01 0.04 29 6 0.10 -0.03 0.04 0.01 -0.03 -0.01 0.04 -0.09 -0.04 30 6 -0.03 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 -0.07 -0.08 31 6 -0.15 0.05 -0.06 -0.03 0.04 0.01 -0.10 0.10 0.06 32 1 0.01 -0.02 0.02 -0.04 -0.00 0.01 -0.03 0.00 -0.02 33 1 -0.01 0.01 -0.01 0.05 -0.00 -0.05 0.04 -0.02 -0.06 34 1 -0.18 0.04 0.49 0.19 0.02 0.19 0.12 -0.11 -0.37 35 1 0.03 -0.07 -0.07 -0.04 -0.35 0.34 0.02 0.22 -0.30 36 1 -0.16 0.15 -0.07 0.11 -0.17 0.04 -0.28 0.07 0.07 37 1 -0.02 0.01 0.01 -0.02 0.06 0.00 -0.19 0.18 -0.05 38 1 0.07 -0.02 0.03 -0.01 -0.01 0.00 -0.02 -0.01 -0.06 39 1 0.24 -0.07 0.10 0.04 -0.02 -0.01 0.12 -0.08 -0.09 40 1 0.24 -0.07 0.09 0.04 -0.03 -0.02 0.11 -0.09 -0.11 41 1 0.07 -0.02 0.02 -0.01 -0.02 -0.01 -0.03 -0.04 -0.06 42 1 0.23 -0.17 0.10 -0.06 -0.10 0.12 0.02 -0.04 0.07 43 1 -0.18 -0.25 -0.06 -0.24 -0.14 0.00 -0.03 -0.06 0.00 34 35 36 A A A Frequencies -- 542.3679 567.0984 570.1115 Red. masses -- 8.2780 3.7600 4.6982 Frc consts -- 1.4347 0.7124 0.8997 IR Inten -- 5.6686 60.8040 4.5306 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.13 0.15 0.00 0.02 0.02 -0.02 0.01 -0.01 2 9 -0.03 -0.02 0.01 -0.11 -0.02 -0.08 0.03 -0.02 0.00 3 9 0.01 -0.01 0.01 0.08 -0.05 -0.03 -0.01 0.05 -0.02 4 8 -0.01 0.01 -0.00 -0.02 -0.02 0.03 0.05 0.01 -0.00 5 1 -0.09 0.02 -0.02 0.32 -0.20 0.14 0.26 -0.05 0.05 6 7 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 -0.00 -0.00 7 7 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.01 8 7 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 9 7 -0.09 -0.03 0.04 -0.02 -0.02 0.00 -0.02 0.00 -0.00 10 7 -0.08 0.14 0.24 0.01 0.03 -0.02 -0.10 -0.04 0.00 11 6 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 0.00 12 6 -0.01 0.00 0.01 -0.00 0.00 0.01 0.02 -0.00 -0.00 13 6 0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.10 -0.03 -0.00 14 6 0.02 -0.00 -0.02 -0.00 -0.01 -0.04 -0.09 0.07 -0.04 15 6 0.01 -0.01 -0.04 0.03 0.08 -0.07 -0.08 -0.01 0.01 16 6 -0.02 0.03 0.02 0.04 -0.06 -0.04 -0.03 -0.07 -0.04 17 6 0.00 0.01 -0.11 -0.13 -0.08 0.26 -0.01 -0.01 0.09 18 6 0.01 -0.00 0.02 0.03 -0.05 -0.04 0.07 0.01 -0.01 19 6 -0.00 0.06 0.04 0.03 0.17 0.03 0.06 0.01 -0.02 20 6 -0.03 -0.02 -0.10 0.04 0.13 0.06 0.02 -0.01 0.04 21 6 0.10 -0.01 0.01 0.04 -0.03 -0.04 -0.03 0.02 0.01 22 6 0.10 0.00 0.07 0.02 -0.00 -0.01 0.12 -0.06 0.06 23 6 -0.05 -0.16 0.05 -0.01 -0.03 0.01 0.05 -0.03 0.03 24 6 -0.07 -0.11 -0.08 -0.02 -0.02 0.01 -0.07 0.03 -0.03 25 6 0.07 -0.08 -0.20 -0.01 -0.01 0.01 -0.06 0.08 -0.06 26 6 0.11 0.00 -0.20 -0.00 -0.01 0.01 0.08 0.02 0.01 27 6 0.06 0.06 -0.22 0.01 0.04 -0.01 -0.08 -0.08 0.02 28 6 -0.03 0.05 0.06 0.01 0.03 -0.01 -0.17 -0.03 -0.03 29 6 -0.01 -0.11 -0.14 0.01 0.05 -0.00 -0.08 -0.10 -0.00 30 6 0.06 -0.12 -0.15 -0.00 -0.00 0.01 0.09 0.01 0.00 31 6 -0.03 -0.01 0.28 -0.03 -0.11 0.03 0.30 0.18 0.01 32 1 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.02 0.00 0.01 33 1 -0.02 0.01 0.02 -0.00 0.00 0.02 0.04 -0.01 -0.01 34 1 -0.09 0.06 0.17 0.33 -0.15 -0.29 0.03 -0.10 -0.20 35 1 0.00 -0.08 0.16 -0.09 0.09 -0.58 0.07 0.08 -0.15 36 1 0.12 -0.01 -0.03 0.09 -0.06 -0.05 -0.07 0.07 -0.03 37 1 0.01 -0.22 0.03 -0.00 -0.05 -0.02 0.12 -0.07 0.05 38 1 0.10 -0.01 -0.13 -0.01 -0.01 0.04 0.34 -0.03 0.01 39 1 0.06 -0.09 -0.34 0.01 0.06 0.01 0.10 -0.20 0.03 40 1 0.05 -0.08 -0.31 0.02 0.05 -0.02 0.06 -0.16 0.13 41 1 0.07 -0.07 -0.10 0.01 -0.03 -0.01 0.30 0.02 0.14 42 1 -0.00 0.03 -0.04 -0.07 0.03 -0.03 0.08 -0.13 0.10 43 1 0.04 0.04 -0.00 0.02 0.05 0.00 -0.28 -0.20 -0.01 37 38 39 A A A Frequencies -- 573.6026 581.2884 609.4231 Red. masses -- 5.6916 3.5143 2.4225 Frc consts -- 1.1033 0.6996 0.5301 IR Inten -- 3.6395 17.8377 89.7236 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.03 0.02 0.02 -0.01 0.00 -0.01 -0.02 0.01 2 9 -0.08 -0.00 -0.03 -0.03 0.02 -0.01 0.05 0.06 0.02 3 9 0.05 -0.06 0.01 0.03 -0.05 0.01 0.06 -0.03 0.02 4 8 -0.06 -0.02 0.01 -0.05 -0.03 -0.00 -0.03 0.02 -0.01 5 1 -0.11 -0.01 -0.01 -0.20 0.04 -0.05 0.81 -0.29 0.23 6 7 0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 0.01 7 7 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 0.02 -0.01 0.00 8 7 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.03 0.01 -0.01 9 7 -0.01 -0.05 0.03 0.08 -0.03 0.03 -0.01 -0.02 -0.00 10 7 0.00 -0.10 0.06 -0.06 0.02 -0.03 0.00 -0.00 -0.01 11 6 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.02 0.01 -0.00 12 6 -0.02 0.00 0.00 -0.02 0.00 -0.00 0.02 -0.01 0.01 13 6 0.09 0.03 0.00 0.10 0.03 0.02 -0.07 -0.00 -0.02 14 6 0.08 -0.07 0.04 0.09 -0.08 0.06 -0.04 0.02 -0.03 15 6 0.08 0.04 -0.05 0.07 0.02 -0.02 0.04 0.03 -0.02 16 6 0.04 0.04 0.02 0.04 0.06 0.04 0.05 0.03 0.03 17 6 -0.05 -0.03 0.00 -0.01 -0.01 -0.04 0.04 0.01 0.00 18 6 -0.04 -0.02 0.00 -0.06 -0.01 0.00 -0.13 0.01 -0.06 19 6 -0.04 0.08 0.04 -0.06 -0.00 0.02 -0.10 -0.12 0.11 20 6 -0.01 0.06 -0.04 -0.01 0.04 -0.01 -0.01 -0.05 -0.12 21 6 0.04 -0.03 -0.01 -0.03 -0.00 -0.02 0.06 0.06 -0.00 22 6 -0.10 0.04 -0.04 -0.15 0.07 -0.07 0.00 0.04 -0.03 23 6 -0.06 -0.04 -0.01 0.00 0.01 -0.00 -0.01 -0.02 0.01 24 6 0.02 -0.07 0.03 0.03 -0.01 0.01 0.00 -0.02 0.01 25 6 0.10 0.08 -0.01 -0.14 0.04 -0.05 -0.00 0.01 -0.00 26 6 0.00 0.10 -0.04 0.02 -0.01 0.02 -0.00 0.01 0.01 27 6 -0.04 -0.15 0.07 -0.00 0.01 -0.00 -0.00 -0.00 0.01 28 6 0.05 -0.14 0.07 -0.17 0.06 -0.07 -0.01 -0.00 -0.00 29 6 -0.03 -0.17 0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 30 6 0.00 0.09 -0.06 0.04 -0.02 0.02 0.00 0.01 -0.00 31 6 0.01 0.38 -0.15 0.18 -0.08 0.08 0.00 -0.00 -0.00 32 1 0.02 0.00 -0.01 0.02 -0.00 -0.02 -0.03 0.02 -0.01 33 1 -0.04 0.01 0.01 -0.04 0.01 0.00 0.05 -0.03 0.02 34 1 0.08 0.04 0.10 0.02 0.07 0.16 0.11 0.01 -0.08 35 1 -0.09 -0.05 -0.08 -0.08 -0.06 0.04 -0.15 -0.04 -0.03 36 1 0.09 -0.08 0.03 -0.01 -0.05 0.04 0.12 0.03 -0.01 37 1 -0.11 -0.06 -0.09 -0.15 0.08 -0.06 -0.04 -0.01 -0.01 38 1 -0.09 0.16 -0.24 0.35 -0.10 0.15 0.01 0.01 0.00 39 1 -0.17 -0.23 -0.08 0.30 -0.07 0.12 0.01 -0.01 0.01 40 1 -0.21 -0.15 0.11 0.27 -0.07 0.10 0.01 -0.01 0.01 41 1 -0.15 0.25 -0.02 0.34 -0.11 0.13 0.01 0.01 0.00 42 1 -0.11 0.13 -0.10 -0.09 0.13 -0.08 -0.04 -0.03 0.01 43 1 0.28 0.20 0.02 0.29 0.20 0.02 -0.10 -0.03 -0.02 40 41 42 A A A Frequencies -- 616.1268 631.5883 652.5365 Red. masses -- 3.3642 2.4650 4.7650 Frc consts -- 0.7524 0.5793 1.1954 IR Inten -- 153.0439 27.7300 25.4100 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.07 -0.05 0.01 0.06 0.02 0.02 0.01 0.03 2 9 -0.08 -0.05 -0.01 0.01 -0.01 0.00 -0.06 -0.05 -0.00 3 9 -0.03 0.02 0.00 -0.05 0.01 -0.01 -0.11 0.04 0.02 4 8 -0.08 0.01 -0.05 -0.08 0.04 0.01 0.02 0.06 0.02 5 1 0.81 -0.12 0.14 0.69 -0.34 0.26 0.17 -0.10 0.10 6 7 0.00 0.00 -0.04 0.03 -0.01 0.03 -0.02 0.01 0.04 7 7 0.03 -0.01 -0.04 -0.04 0.01 0.00 0.04 -0.03 0.03 8 7 -0.03 0.01 0.00 0.00 -0.02 -0.01 -0.05 0.02 -0.02 9 7 0.02 0.08 0.03 -0.01 -0.04 -0.03 -0.02 -0.02 -0.04 10 7 -0.01 0.01 0.03 0.01 -0.00 -0.02 0.00 0.01 -0.02 11 6 -0.02 0.01 -0.05 -0.00 0.00 0.01 -0.02 0.01 0.03 12 6 0.02 -0.03 -0.03 -0.03 0.01 0.02 0.05 -0.01 0.03 13 6 0.03 -0.01 0.08 0.11 -0.00 -0.04 -0.05 -0.00 -0.09 14 6 0.04 -0.06 0.20 0.07 -0.01 -0.04 -0.03 0.06 -0.08 15 6 0.00 -0.02 0.03 -0.02 -0.05 -0.04 -0.00 -0.02 0.09 16 6 -0.03 0.00 -0.01 -0.04 0.01 0.04 -0.03 -0.01 -0.05 17 6 -0.03 -0.00 -0.06 0.01 0.02 -0.05 -0.03 0.01 -0.05 18 6 0.08 0.00 0.04 0.04 0.00 0.03 0.13 0.02 0.03 19 6 0.07 0.14 -0.01 0.03 -0.05 -0.08 0.11 0.04 -0.04 20 6 -0.04 -0.04 -0.08 0.02 0.03 0.16 -0.02 -0.10 -0.01 21 6 -0.01 0.01 0.13 -0.07 -0.02 -0.10 0.22 -0.06 0.06 22 6 0.00 0.00 0.08 0.03 -0.04 -0.03 -0.17 0.09 -0.13 23 6 0.05 0.06 -0.02 -0.01 -0.03 0.01 -0.04 -0.00 -0.00 24 6 0.01 0.06 -0.01 -0.02 -0.02 -0.01 0.14 -0.08 0.06 25 6 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.03 -0.01 26 6 0.00 -0.04 -0.03 0.00 0.02 0.03 -0.04 0.10 0.05 27 6 0.02 0.00 -0.04 -0.01 0.00 0.03 -0.01 -0.01 0.10 28 6 0.01 0.01 0.00 0.00 -0.00 0.00 -0.05 -0.01 -0.01 29 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.03 -0.07 -0.04 30 6 -0.01 -0.03 0.00 0.00 0.01 0.00 0.01 0.03 -0.09 31 6 -0.00 0.02 0.02 -0.00 -0.02 -0.01 -0.02 -0.08 0.02 32 1 -0.05 0.02 -0.06 0.01 0.02 -0.01 -0.02 0.02 0.03 33 1 0.07 -0.04 -0.05 -0.09 0.04 0.05 0.13 -0.06 0.07 34 1 -0.04 0.01 0.01 -0.14 0.05 0.20 -0.00 -0.04 -0.23 35 1 0.08 -0.00 0.05 0.09 0.02 0.13 0.21 0.08 0.11 36 1 -0.04 0.04 0.13 -0.18 0.07 -0.10 0.32 -0.16 0.12 37 1 0.06 0.10 0.06 0.03 -0.08 -0.02 -0.36 0.14 -0.15 38 1 -0.01 -0.03 -0.02 -0.01 0.02 0.02 0.08 0.07 0.07 39 1 0.00 0.00 -0.05 -0.03 0.01 0.03 0.13 -0.06 0.15 40 1 0.00 0.01 -0.04 -0.02 0.00 0.01 0.14 -0.10 0.03 41 1 -0.02 -0.03 -0.01 -0.00 0.01 -0.00 0.09 0.02 -0.05 42 1 -0.06 0.04 0.03 0.03 0.05 -0.10 0.09 -0.07 -0.04 43 1 0.18 0.09 0.03 0.20 0.08 -0.04 -0.17 -0.12 -0.11 43 44 45 A A A Frequencies -- 659.8522 667.9374 695.9733 Red. masses -- 6.9488 3.9872 6.2814 Frc consts -- 1.7826 1.0481 1.7926 IR Inten -- 2.7720 5.5670 17.4239 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.04 0.02 -0.00 -0.02 -0.00 0.06 0.16 0.05 2 9 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.00 0.00 3 9 -0.04 0.01 0.01 -0.01 0.01 0.01 0.01 0.02 0.01 4 8 0.01 0.04 0.02 0.01 0.00 0.01 0.01 0.05 0.02 5 1 0.09 -0.09 0.07 0.16 -0.06 0.05 0.08 0.05 0.03 6 7 -0.01 0.01 0.03 0.15 -0.08 -0.02 0.02 -0.01 -0.04 7 7 0.02 -0.02 0.02 -0.17 0.10 -0.03 0.01 -0.00 -0.04 8 7 -0.03 0.01 -0.02 0.26 -0.13 0.03 0.01 -0.00 0.03 9 7 -0.02 -0.07 0.00 -0.02 0.02 0.01 0.17 -0.19 -0.10 10 7 -0.02 -0.05 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.04 11 6 -0.01 0.00 0.02 0.00 -0.00 -0.02 -0.01 0.01 -0.04 12 6 0.02 -0.00 0.02 -0.21 0.11 -0.04 -0.02 -0.01 -0.03 13 6 -0.01 0.00 -0.07 -0.00 -0.02 0.07 -0.03 0.01 0.11 14 6 -0.01 0.04 -0.07 -0.05 0.03 -0.04 -0.02 0.02 0.08 15 6 0.00 -0.01 0.02 -0.01 0.01 0.04 -0.03 0.05 0.12 16 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.01 17 6 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 18 6 0.04 0.01 0.01 0.02 0.01 -0.01 0.01 -0.00 -0.01 19 6 0.04 0.00 -0.02 0.02 0.01 0.02 0.01 0.04 0.05 20 6 -0.01 -0.04 0.00 -0.01 -0.04 -0.04 -0.03 -0.08 -0.16 21 6 0.09 -0.06 0.01 0.06 0.01 0.03 -0.05 -0.14 0.06 22 6 -0.09 0.02 -0.07 -0.03 0.04 -0.00 -0.14 -0.18 -0.18 23 6 -0.03 -0.05 0.00 -0.01 0.00 -0.00 0.05 -0.01 0.01 24 6 0.03 -0.05 0.02 0.04 -0.02 0.02 -0.17 0.11 -0.16 25 6 -0.03 -0.07 0.02 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 26 6 -0.02 -0.25 -0.19 -0.01 -0.00 -0.02 0.05 -0.00 0.08 27 6 0.12 0.01 -0.26 0.01 -0.00 -0.01 -0.06 0.03 0.05 28 6 0.01 0.06 -0.02 -0.01 0.00 -0.00 0.06 -0.01 0.03 29 6 -0.01 0.22 0.21 0.01 0.00 0.01 -0.05 0.01 0.00 30 6 -0.14 -0.04 0.30 -0.01 0.00 0.00 0.04 -0.04 0.05 31 6 0.10 0.22 -0.08 0.00 0.01 0.00 -0.01 -0.03 -0.03 32 1 -0.01 0.01 0.02 -0.05 0.01 -0.02 -0.04 0.01 -0.04 33 1 0.07 -0.03 0.05 -0.67 0.36 -0.10 -0.04 0.01 -0.07 34 1 -0.01 -0.01 -0.06 0.05 -0.03 -0.14 0.08 -0.03 -0.16 35 1 0.07 0.03 0.05 0.04 0.01 0.00 -0.00 -0.02 -0.00 36 1 0.12 -0.10 0.05 0.13 -0.04 0.02 -0.08 -0.26 0.33 37 1 -0.16 -0.04 -0.14 -0.10 0.05 -0.03 0.37 -0.21 0.07 38 1 -0.01 -0.26 -0.11 0.02 -0.01 -0.01 -0.09 0.03 0.08 39 1 0.16 0.05 -0.20 0.05 -0.02 -0.00 -0.23 0.11 0.01 40 1 0.04 0.22 0.18 0.04 -0.01 0.02 -0.20 0.06 -0.06 41 1 -0.12 -0.09 0.28 0.01 -0.00 0.01 -0.03 -0.01 0.01 42 1 0.06 -0.03 -0.04 -0.01 -0.01 0.04 0.03 -0.02 0.13 43 1 -0.08 -0.06 -0.08 -0.09 0.02 0.25 -0.08 -0.04 0.10 46 47 48 A A A Frequencies -- 699.3203 702.4594 722.8076 Red. masses -- 3.5021 5.8343 6.3255 Frc consts -- 1.0091 1.6962 1.9471 IR Inten -- 43.8491 24.1220 26.6737 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 -0.00 0.03 0.11 0.01 -0.04 0.01 0.08 2 9 -0.00 0.00 -0.00 0.03 0.01 0.00 -0.04 -0.01 0.00 3 9 0.00 -0.00 -0.00 0.07 0.00 -0.02 -0.06 0.01 0.03 4 8 0.01 -0.00 0.00 0.00 0.04 0.01 -0.03 -0.14 -0.07 5 1 -0.12 0.04 -0.04 0.01 0.09 -0.00 -0.12 0.12 -0.17 6 7 0.21 -0.12 0.04 0.04 -0.02 -0.04 0.01 -0.01 -0.01 7 7 0.19 -0.11 0.03 0.05 -0.02 -0.03 0.03 -0.00 -0.00 8 7 -0.07 0.04 -0.02 -0.02 0.01 0.02 -0.02 0.01 0.01 9 7 0.02 0.00 0.02 -0.19 0.02 -0.17 -0.03 -0.09 -0.14 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.05 11 6 -0.22 0.13 0.01 -0.04 0.02 -0.05 -0.02 0.01 -0.01 12 6 -0.08 0.06 0.01 -0.02 -0.01 -0.03 -0.00 0.00 -0.01 13 6 -0.01 0.00 -0.06 -0.01 0.01 0.11 0.01 -0.03 0.04 14 6 0.01 -0.01 0.01 -0.01 0.01 0.09 0.05 -0.11 0.09 15 6 0.01 -0.01 -0.02 -0.03 -0.00 -0.02 -0.01 0.08 0.22 16 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 0.00 -0.02 17 6 -0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.03 0.00 18 6 -0.01 -0.00 0.00 -0.06 -0.01 0.01 0.08 0.02 -0.03 19 6 -0.00 -0.00 -0.01 -0.05 0.03 0.02 0.06 0.00 0.03 20 6 0.00 0.01 0.02 -0.01 0.02 -0.06 -0.01 -0.06 -0.05 21 6 0.00 0.00 -0.00 -0.09 -0.14 0.05 -0.02 0.41 -0.12 22 6 -0.01 0.02 0.01 0.12 -0.24 0.03 0.18 0.03 -0.12 23 6 0.01 -0.00 0.00 -0.05 0.05 -0.03 -0.06 -0.06 -0.00 24 6 -0.03 0.01 -0.01 0.28 -0.09 0.08 0.03 -0.08 -0.05 25 6 -0.01 0.00 -0.00 0.06 -0.02 0.02 0.04 -0.02 -0.02 26 6 0.01 -0.00 0.00 -0.11 0.03 -0.03 -0.02 0.04 0.02 27 6 -0.01 0.00 -0.01 0.07 -0.01 0.05 0.02 0.02 0.04 28 6 0.01 -0.00 0.00 -0.12 0.04 -0.04 -0.04 0.02 0.00 29 6 -0.01 -0.00 -0.01 0.07 -0.01 0.04 0.00 0.01 0.07 30 6 0.01 -0.00 -0.00 -0.10 0.02 -0.02 -0.06 -0.01 0.05 31 6 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.02 -0.01 -0.04 32 1 -0.70 0.39 -0.03 -0.13 0.07 -0.05 -0.07 0.03 -0.00 33 1 -0.28 0.16 0.01 -0.03 0.01 -0.07 -0.00 0.00 -0.03 34 1 -0.02 0.01 0.05 -0.06 0.01 0.10 0.21 -0.07 -0.34 35 1 -0.01 -0.00 -0.01 -0.12 -0.05 -0.06 0.15 0.05 0.08 36 1 -0.01 0.02 -0.01 -0.22 -0.09 0.12 0.13 0.30 -0.13 37 1 0.05 -0.01 0.03 -0.32 0.15 -0.20 0.03 -0.14 -0.01 38 1 -0.00 0.00 -0.01 0.02 -0.01 0.03 -0.06 0.04 0.07 39 1 -0.04 0.01 -0.02 0.33 -0.08 0.16 0.07 0.02 0.06 40 1 -0.03 0.01 -0.02 0.32 -0.09 0.14 0.06 -0.01 0.09 41 1 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.06 0.03 0.08 42 1 0.02 -0.02 -0.04 0.01 -0.00 0.13 -0.18 0.05 -0.01 43 1 0.00 -0.02 -0.13 -0.03 -0.02 0.08 0.22 0.13 0.01 49 50 51 A A A Frequencies -- 745.2114 749.4909 786.9090 Red. masses -- 2.7062 4.4476 6.7530 Frc consts -- 0.8855 1.4720 2.4638 IR Inten -- 18.7932 17.7827 12.6757 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.02 0.01 0.00 -0.03 -0.02 -0.02 0.04 2 9 0.00 0.00 0.00 0.02 0.00 0.02 0.07 0.00 0.03 3 9 0.02 0.01 -0.00 0.07 0.03 -0.01 0.13 0.02 -0.05 4 8 -0.01 -0.00 0.01 -0.03 -0.03 0.01 -0.01 0.01 0.00 5 1 -0.00 -0.09 0.04 -0.03 -0.16 0.06 0.03 0.02 0.01 6 7 -0.00 0.00 0.04 0.00 0.01 0.07 -0.00 0.00 0.00 7 7 -0.02 -0.00 0.03 -0.03 -0.01 0.05 -0.00 -0.00 0.00 8 7 0.01 -0.01 -0.03 0.01 -0.01 -0.05 -0.00 0.00 -0.00 9 7 0.04 0.00 0.05 -0.05 0.04 0.01 0.05 0.11 0.04 10 7 -0.02 0.01 0.01 0.00 0.01 0.03 0.04 -0.06 -0.15 11 6 0.00 -0.00 0.03 0.00 -0.00 0.06 0.00 0.00 0.00 12 6 0.00 0.02 0.02 0.00 0.03 0.04 0.00 -0.00 0.00 13 6 0.05 0.00 -0.10 0.13 0.00 -0.18 0.05 0.01 -0.01 14 6 0.02 0.00 -0.05 0.05 -0.02 -0.07 0.01 -0.01 0.03 15 6 -0.03 0.03 0.09 -0.12 0.08 0.24 -0.13 -0.04 0.04 16 6 -0.01 -0.02 -0.00 -0.04 -0.07 -0.01 -0.15 -0.17 -0.03 17 6 0.00 -0.01 0.00 0.02 -0.02 0.01 0.03 0.02 -0.03 18 6 0.00 0.01 -0.01 -0.01 0.02 -0.03 -0.08 0.04 0.03 19 6 0.00 0.02 0.03 -0.01 0.05 0.07 -0.06 0.06 -0.02 20 6 -0.01 -0.02 -0.06 -0.02 -0.03 -0.15 -0.00 0.08 0.02 21 6 -0.05 -0.04 -0.02 -0.15 -0.04 -0.07 0.07 -0.06 0.04 22 6 -0.04 -0.00 0.03 0.01 -0.06 0.07 -0.04 0.11 0.03 23 6 -0.06 0.05 -0.03 0.05 0.02 0.02 -0.00 -0.09 -0.05 24 6 -0.06 0.04 -0.00 0.06 -0.00 0.06 0.02 -0.06 -0.13 25 6 0.15 -0.04 0.07 -0.11 0.04 -0.02 0.06 -0.07 -0.16 26 6 -0.06 0.00 -0.03 0.03 -0.04 0.00 0.07 0.25 0.02 27 6 0.08 -0.04 0.02 -0.06 -0.00 -0.03 0.06 0.18 0.02 28 6 -0.16 0.04 -0.07 0.11 -0.04 0.03 -0.04 0.04 0.09 29 6 0.09 -0.03 0.02 -0.04 0.02 -0.05 -0.07 -0.13 0.11 30 6 -0.07 0.03 -0.05 0.06 -0.00 -0.01 -0.10 -0.16 0.15 31 6 0.04 -0.01 0.03 -0.04 0.02 0.01 0.04 -0.05 -0.11 32 1 0.02 0.00 0.02 0.02 0.01 0.04 0.01 0.00 -0.00 33 1 -0.01 0.01 0.06 -0.02 0.02 0.11 -0.00 -0.00 0.01 34 1 0.04 -0.04 -0.10 0.05 -0.12 -0.28 -0.35 -0.14 -0.09 35 1 0.00 -0.01 0.01 -0.02 -0.03 0.03 -0.18 -0.02 -0.08 36 1 -0.02 -0.08 0.02 -0.08 -0.13 -0.00 0.07 -0.03 -0.02 37 1 0.61 -0.27 0.28 -0.38 0.23 -0.16 -0.09 0.00 0.00 38 1 -0.29 0.07 -0.13 0.23 -0.09 0.04 -0.09 0.24 0.23 39 1 0.16 -0.06 0.05 -0.09 0.01 -0.04 0.04 0.07 -0.10 40 1 0.19 -0.06 0.07 -0.11 0.04 -0.06 -0.04 -0.12 -0.02 41 1 -0.23 0.07 -0.12 0.20 -0.07 0.02 -0.16 0.10 0.33 42 1 0.07 0.00 -0.12 0.12 0.03 -0.25 0.06 0.01 -0.03 43 1 0.07 0.01 -0.11 0.22 0.05 -0.22 0.07 0.01 -0.03 52 53 54 A A A Frequencies -- 794.8790 801.0576 815.5063 Red. masses -- 2.3980 3.1530 4.0983 Frc consts -- 0.8927 1.1921 1.6059 IR Inten -- 69.5903 4.4606 13.5330 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.01 2 9 -0.03 -0.00 -0.01 0.05 -0.00 0.02 0.01 0.00 0.00 3 9 -0.05 -0.01 0.02 0.09 0.01 -0.04 -0.04 0.00 0.01 4 8 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.05 5 1 -0.01 -0.03 0.02 0.02 0.05 -0.02 -0.09 -0.24 0.12 6 7 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.02 -0.00 -0.08 7 7 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.03 -0.05 -0.07 8 7 0.01 -0.00 -0.01 -0.02 0.01 0.02 -0.11 0.06 0.09 9 7 -0.02 0.05 0.01 -0.01 -0.05 -0.03 0.00 0.06 0.05 10 7 0.02 -0.02 -0.03 -0.01 0.02 0.05 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.01 0.02 -0.09 12 6 0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.04 -0.07 -0.02 13 6 -0.01 0.00 -0.02 0.02 -0.00 0.05 0.16 0.06 0.28 14 6 -0.01 0.01 -0.03 0.01 -0.02 0.04 -0.02 0.04 -0.18 15 6 0.05 0.02 -0.02 -0.08 -0.04 0.02 -0.03 0.06 0.05 16 6 0.08 0.08 0.01 -0.13 -0.14 -0.02 -0.03 -0.02 0.03 17 6 -0.01 -0.01 0.02 0.02 0.02 -0.04 0.00 -0.02 0.02 18 6 0.03 -0.02 -0.01 -0.06 0.04 0.03 0.04 0.02 -0.07 19 6 0.02 -0.03 0.02 -0.04 0.04 -0.03 0.02 -0.03 0.04 20 6 -0.00 -0.04 -0.03 0.00 0.07 0.05 0.01 -0.00 -0.03 21 6 -0.05 -0.04 -0.00 0.12 0.04 0.02 -0.02 -0.08 -0.15 22 6 0.01 -0.02 0.05 -0.01 0.04 -0.07 0.02 0.07 0.03 23 6 -0.13 0.05 -0.08 -0.11 0.06 -0.03 -0.01 -0.03 -0.00 24 6 0.12 -0.06 0.03 0.06 -0.03 0.06 -0.02 -0.03 0.01 25 6 -0.08 0.01 -0.07 -0.07 0.04 0.03 0.00 0.00 0.01 26 6 0.04 0.06 0.01 -0.01 -0.09 0.00 0.00 -0.00 -0.01 27 6 -0.03 0.06 -0.02 -0.05 -0.06 -0.01 0.00 -0.01 -0.00 28 6 0.07 -0.01 0.05 0.06 -0.03 -0.01 -0.00 -0.00 -0.00 29 6 -0.06 -0.02 0.01 -0.00 0.07 -0.04 0.01 0.01 0.00 30 6 -0.02 -0.04 0.04 0.04 0.06 -0.04 0.01 0.01 -0.00 31 6 -0.02 -0.00 -0.04 -0.03 0.02 0.03 0.00 0.00 0.00 32 1 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.04 0.03 -0.09 33 1 -0.00 0.01 0.01 0.01 -0.01 -0.02 0.11 -0.14 -0.08 34 1 0.16 0.07 0.08 -0.29 -0.12 -0.13 0.12 -0.08 -0.22 35 1 0.07 0.00 0.02 -0.12 0.00 -0.05 0.16 -0.01 0.29 36 1 -0.05 -0.06 0.02 0.14 0.04 -0.01 0.29 -0.29 -0.21 37 1 0.69 -0.31 0.32 0.61 -0.31 0.26 -0.03 -0.02 -0.00 38 1 0.20 0.00 0.14 0.16 -0.12 -0.02 -0.01 0.00 -0.03 39 1 0.03 0.01 -0.03 -0.00 -0.03 0.05 -0.01 -0.01 -0.01 40 1 0.04 -0.05 0.01 0.06 0.04 0.05 -0.01 0.01 0.01 41 1 0.22 -0.05 0.18 0.23 -0.08 -0.04 -0.01 0.02 -0.01 42 1 0.02 -0.01 -0.01 -0.02 0.01 0.05 0.13 0.08 0.30 43 1 -0.04 -0.02 -0.02 0.04 0.02 0.05 0.10 0.01 0.28 55 56 57 A A A Frequencies -- 861.6404 863.9033 877.6367 Red. masses -- 1.4278 1.9063 1.6473 Frc consts -- 0.6246 0.8383 0.7476 IR Inten -- 13.6345 87.2435 41.6817 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.01 2 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.02 3 9 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.00 5 1 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.05 -0.03 0.02 6 7 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 7 7 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 9 7 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.01 0.01 -0.00 10 7 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.01 -0.01 0.00 14 6 -0.00 0.00 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 15 6 0.01 -0.01 -0.01 0.05 -0.04 -0.05 -0.02 0.02 0.07 16 6 -0.00 -0.01 0.01 -0.01 -0.08 0.04 0.06 -0.05 -0.17 17 6 0.00 -0.01 0.01 0.01 -0.04 0.05 -0.03 -0.00 0.10 18 6 0.00 0.01 -0.03 0.00 0.09 -0.17 -0.00 0.02 -0.05 19 6 -0.00 0.01 0.00 -0.02 0.04 0.03 -0.00 -0.00 0.03 20 6 0.00 0.01 0.00 -0.00 0.08 0.02 -0.00 -0.00 -0.02 21 6 0.00 0.01 0.01 0.00 0.02 0.06 0.01 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 -0.01 -0.04 0.00 0.00 0.02 -0.01 23 6 0.00 -0.00 0.03 -0.00 0.03 0.03 0.00 -0.01 -0.02 24 6 -0.04 0.02 -0.01 0.01 0.02 0.02 0.00 -0.01 -0.01 25 6 0.07 -0.02 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 26 6 -0.10 0.04 -0.04 0.03 0.01 0.01 -0.01 -0.01 0.00 27 6 -0.08 0.03 -0.04 0.03 0.01 -0.00 -0.01 -0.01 0.01 28 6 0.04 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 29 6 0.02 -0.02 0.01 -0.01 -0.02 -0.00 0.01 0.02 0.00 30 6 0.01 -0.01 0.01 -0.01 -0.02 0.00 0.01 0.01 -0.00 31 6 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.00 34 1 0.01 -0.02 -0.03 0.06 -0.11 -0.15 -0.33 0.14 0.87 35 1 0.04 -0.02 0.13 0.26 -0.11 0.85 0.07 -0.01 0.20 36 1 -0.00 0.00 0.02 -0.03 0.01 0.13 0.06 -0.03 -0.02 37 1 0.01 0.01 0.06 -0.01 0.04 0.05 0.01 -0.03 -0.04 38 1 0.61 -0.16 0.24 -0.13 0.05 -0.04 0.01 -0.01 -0.00 39 1 0.58 -0.16 0.22 -0.12 0.04 -0.07 0.00 -0.00 0.02 40 1 -0.16 0.04 -0.07 0.06 -0.04 0.00 -0.01 0.02 0.01 41 1 -0.18 0.05 -0.06 0.05 -0.03 0.03 -0.00 0.01 -0.01 42 1 -0.00 0.00 -0.00 -0.02 0.00 -0.04 -0.03 -0.00 0.01 43 1 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.00 0.00 0.01 58 59 60 A A A Frequencies -- 884.5072 890.0233 893.1078 Red. masses -- 1.5930 3.7156 1.4587 Frc consts -- 0.7343 1.7341 0.6855 IR Inten -- 22.0651 26.1821 21.1731 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.02 0.06 0.02 -0.11 -0.01 -0.00 0.01 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 5 1 -0.00 -0.01 0.00 -0.00 -0.07 0.01 0.01 0.01 -0.00 6 7 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.04 -0.02 0.01 7 7 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 -0.00 9 7 0.01 -0.02 0.00 -0.04 -0.09 -0.02 0.00 0.01 0.00 10 7 0.01 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.03 0.01 0.00 12 6 -0.00 -0.00 -0.00 -0.05 0.01 -0.00 -0.15 0.09 -0.01 13 6 0.01 0.00 0.01 0.03 0.01 0.03 -0.00 -0.00 -0.01 14 6 -0.00 0.00 -0.01 -0.01 0.01 -0.05 -0.00 0.00 0.01 15 6 -0.00 0.00 0.01 0.00 0.00 0.03 0.00 -0.00 -0.00 16 6 0.00 0.00 -0.01 0.01 -0.01 -0.05 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.01 -0.01 -0.01 0.04 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 21 6 0.01 0.01 -0.00 0.04 0.07 -0.01 -0.00 -0.00 0.01 22 6 -0.00 -0.00 -0.00 -0.01 -0.04 -0.03 -0.00 0.00 0.00 23 6 0.00 -0.00 0.06 -0.11 0.08 0.29 0.02 -0.01 -0.04 24 6 -0.06 0.03 -0.01 -0.00 0.04 0.12 0.00 -0.00 -0.01 25 6 0.09 -0.03 0.04 -0.06 0.03 0.01 0.01 -0.00 -0.00 26 6 -0.01 0.02 -0.01 0.04 0.05 -0.01 -0.00 -0.01 0.00 27 6 0.00 0.01 -0.01 0.07 0.06 -0.07 -0.01 -0.01 0.01 28 6 0.06 -0.02 0.03 -0.04 0.02 0.01 0.00 -0.00 -0.00 29 6 -0.10 0.01 -0.04 0.01 -0.12 0.00 0.00 0.01 0.00 30 6 -0.10 0.01 -0.03 0.00 -0.09 0.03 0.00 0.01 -0.00 31 6 -0.03 0.01 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.05 -0.02 -0.00 0.17 -0.09 0.02 33 1 0.02 -0.01 -0.00 0.26 -0.15 0.01 0.85 -0.44 0.06 34 1 -0.02 0.01 0.05 -0.13 0.05 0.24 0.00 -0.00 -0.01 35 1 -0.02 0.01 -0.06 -0.07 0.05 -0.24 -0.00 -0.00 0.01 36 1 0.01 0.01 -0.01 0.06 0.05 0.01 -0.02 0.01 0.01 37 1 -0.10 0.07 0.06 -0.08 0.20 0.54 0.02 -0.02 -0.07 38 1 0.04 0.00 0.02 -0.09 0.08 0.02 0.01 -0.01 -0.00 39 1 0.06 -0.01 -0.00 -0.06 0.03 -0.18 0.01 -0.00 0.02 40 1 0.66 -0.21 0.24 -0.23 -0.03 -0.21 0.02 0.01 0.02 41 1 0.54 -0.18 0.22 -0.22 -0.02 -0.05 0.02 0.01 0.00 42 1 0.00 0.00 0.01 0.01 0.01 0.03 -0.01 0.00 -0.03 43 1 0.00 0.00 0.01 0.01 0.01 0.05 -0.00 0.01 0.01 61 62 63 A A A Frequencies -- 927.4643 929.7464 944.1789 Red. masses -- 4.3850 1.4028 4.0932 Frc consts -- 2.2224 0.7145 2.1499 IR Inten -- 24.3791 4.3216 25.7922 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.00 -0.05 0.00 0.00 -0.00 0.02 0.02 -0.02 2 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 4 8 0.06 0.18 0.03 0.00 0.00 0.00 -0.06 -0.14 -0.02 5 1 0.03 0.22 0.01 -0.01 0.00 -0.00 -0.01 -0.14 -0.01 6 7 -0.01 -0.01 0.02 0.03 -0.02 0.00 0.01 0.01 -0.01 7 7 0.02 0.04 0.00 0.03 -0.02 0.00 -0.02 -0.04 0.00 8 7 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 7 0.08 0.14 -0.03 0.00 0.01 -0.00 0.09 0.16 -0.06 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 11 6 0.01 -0.02 0.01 -0.16 0.09 -0.01 0.01 0.01 0.00 12 6 0.01 0.05 -0.01 0.03 -0.02 0.00 -0.02 -0.03 0.01 13 6 -0.14 -0.14 -0.02 -0.00 0.00 0.00 0.08 0.14 -0.01 14 6 0.08 -0.10 0.12 0.00 -0.00 0.00 -0.05 0.08 -0.05 15 6 -0.04 0.04 -0.00 0.00 -0.00 0.00 0.06 -0.07 0.02 16 6 -0.01 -0.00 0.03 0.00 -0.00 0.00 0.04 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 18 6 0.01 -0.01 -0.04 -0.00 0.00 -0.00 -0.03 0.04 0.02 19 6 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.02 -0.01 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.03 -0.10 -0.13 -0.00 -0.00 -0.00 -0.01 0.03 0.12 22 6 0.03 0.05 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 23 6 -0.15 -0.15 0.18 -0.01 -0.01 0.01 -0.13 -0.16 0.12 24 6 0.01 -0.06 -0.07 0.00 -0.00 -0.00 0.05 -0.05 -0.15 25 6 0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.02 -0.03 -0.07 26 6 -0.02 -0.04 0.01 -0.00 -0.00 0.00 -0.02 -0.05 0.02 27 6 -0.02 -0.05 0.04 -0.00 -0.00 0.00 -0.04 -0.07 0.08 28 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.02 29 6 0.02 0.06 0.01 0.00 0.00 0.00 0.03 0.11 0.02 30 6 0.01 0.03 -0.01 0.00 0.00 -0.00 0.02 0.05 -0.01 31 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 32 1 -0.08 0.00 0.02 0.84 -0.46 0.06 -0.02 0.06 -0.03 33 1 0.09 0.02 -0.06 -0.18 0.10 -0.01 -0.02 -0.04 0.06 34 1 0.05 -0.03 -0.14 0.00 -0.00 -0.00 0.06 -0.00 0.07 35 1 0.08 -0.05 0.20 0.00 0.00 0.01 -0.06 0.06 -0.10 36 1 0.11 -0.17 -0.20 0.00 -0.01 -0.01 -0.29 0.19 0.23 37 1 -0.18 -0.02 0.40 -0.01 -0.00 0.02 -0.15 -0.03 0.34 38 1 -0.04 -0.04 0.03 -0.00 -0.00 0.00 -0.04 -0.06 0.05 39 1 -0.07 0.00 0.05 -0.00 0.00 0.00 -0.09 -0.00 0.12 40 1 -0.01 0.06 0.05 -0.00 0.00 0.00 -0.02 0.11 0.09 41 1 0.01 0.03 -0.01 0.00 0.00 -0.00 0.02 0.06 -0.01 42 1 -0.50 -0.01 -0.06 0.00 -0.00 0.01 0.48 -0.02 0.08 43 1 0.12 0.11 0.04 -0.01 -0.00 -0.00 -0.21 -0.15 -0.09 64 65 66 A A A Frequencies -- 952.7054 985.8573 991.0660 Red. masses -- 5.1757 6.4546 1.3386 Frc consts -- 2.7678 3.6962 0.7747 IR Inten -- 21.6084 14.3323 0.0659 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.14 -0.03 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.02 0.08 0.01 -0.02 -0.03 0.01 -0.00 -0.00 -0.00 5 1 -0.04 -0.09 0.05 -0.04 0.03 -0.01 0.00 0.00 -0.00 6 7 -0.00 -0.01 0.00 -0.14 -0.21 0.38 0.00 0.00 -0.00 7 7 0.01 0.01 -0.01 0.05 0.05 -0.22 -0.00 -0.00 0.00 8 7 -0.01 0.01 0.01 0.07 0.12 -0.03 0.00 -0.00 -0.00 9 7 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.01 -0.01 -0.09 -0.20 -0.25 0.00 0.00 0.00 12 6 0.00 0.01 -0.00 0.09 0.18 0.11 -0.00 -0.00 0.00 13 6 -0.10 -0.06 0.03 0.03 0.05 0.04 -0.00 0.00 -0.00 14 6 0.05 0.00 -0.11 -0.00 0.01 -0.02 0.00 -0.00 0.00 15 6 0.19 -0.12 0.10 0.00 -0.01 0.01 -0.00 -0.00 0.00 16 6 0.12 -0.20 0.08 0.00 0.01 -0.00 0.00 0.00 0.00 17 6 0.12 -0.07 -0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.10 0.32 0.12 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.04 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 -0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.09 0.02 -0.06 0.01 0.00 0.00 0.00 -0.00 -0.00 22 6 0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.02 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 0.00 25 6 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.01 26 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.10 -0.03 0.04 27 6 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.11 0.03 -0.05 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.01 29 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 32 1 -0.02 -0.01 0.01 0.03 -0.01 -0.49 0.00 0.00 -0.00 33 1 0.01 0.01 -0.04 0.17 0.28 -0.41 -0.00 -0.00 0.00 34 1 0.18 -0.21 0.25 -0.00 0.01 -0.00 0.00 0.00 -0.00 35 1 -0.14 0.51 -0.30 -0.00 -0.01 0.00 -0.00 -0.00 0.00 36 1 -0.03 -0.06 0.00 -0.04 0.03 0.01 -0.00 0.00 -0.00 37 1 0.01 -0.00 -0.08 0.00 0.00 0.00 -0.03 0.01 -0.01 38 1 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.59 0.16 -0.22 39 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.66 -0.19 0.25 40 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.08 -0.02 0.03 41 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.07 0.02 -0.03 42 1 -0.29 -0.00 0.08 0.07 0.01 0.16 0.00 -0.00 0.00 43 1 -0.06 0.03 0.10 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 1000.9758 1014.1356 1017.5541 Red. masses -- 1.8884 1.3405 2.0615 Frc consts -- 1.1148 0.8123 1.2576 IR Inten -- 45.2582 0.1952 47.3318 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 2 9 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.01 3 9 -0.02 -0.00 0.01 0.00 0.00 -0.00 -0.05 -0.02 0.03 4 8 -0.02 0.00 0.01 -0.00 0.00 0.00 0.01 -0.02 0.00 5 1 0.04 0.08 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 6 7 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 7 7 -0.03 -0.04 0.00 -0.00 -0.00 0.00 0.02 0.03 0.00 8 7 0.05 -0.01 -0.02 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 9 7 -0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 12 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.01 13 6 -0.03 0.16 -0.03 -0.00 0.00 -0.00 0.08 -0.09 -0.01 14 6 0.02 -0.05 0.14 0.00 -0.00 0.00 -0.10 0.05 -0.01 15 6 -0.01 0.04 -0.05 -0.00 0.00 -0.00 0.02 0.08 -0.10 16 6 0.00 -0.05 0.01 0.00 -0.00 0.00 -0.06 -0.07 -0.01 17 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 18 6 -0.00 0.05 0.01 -0.00 0.00 0.00 0.02 0.03 0.03 19 6 0.01 -0.03 -0.00 0.00 0.00 0.00 0.01 -0.07 0.01 20 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.04 0.04 -0.02 21 6 -0.04 -0.01 -0.08 -0.00 -0.00 -0.00 -0.05 0.07 0.07 22 6 0.03 0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.05 0.03 23 6 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 -0.01 0.00 0.02 -0.01 0.01 -0.01 0.02 0.01 -0.04 25 6 -0.00 0.01 0.01 0.02 -0.01 0.01 0.01 -0.01 -0.03 26 6 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.01 0.00 27 6 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.03 0.03 28 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.01 29 6 -0.00 -0.01 -0.00 0.10 -0.03 0.04 0.01 0.04 0.00 30 6 0.00 -0.00 -0.00 -0.11 0.03 -0.04 -0.00 -0.01 0.00 31 6 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 32 1 0.02 0.05 -0.05 0.00 0.00 -0.00 -0.01 -0.04 0.04 33 1 0.01 -0.02 0.05 0.00 -0.00 0.00 -0.01 0.03 -0.02 34 1 0.06 -0.06 0.06 0.00 -0.00 0.00 -0.04 -0.06 0.10 35 1 0.04 0.11 -0.00 0.00 0.00 -0.00 0.04 0.18 -0.19 36 1 0.50 -0.42 -0.10 0.00 -0.00 -0.00 0.52 -0.47 0.28 37 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.05 0.06 38 1 0.00 -0.00 0.00 -0.06 0.03 -0.03 -0.00 0.01 -0.01 39 1 0.00 0.01 -0.01 0.06 -0.03 0.02 -0.01 -0.04 0.02 40 1 0.00 -0.02 -0.00 -0.58 0.17 -0.23 0.01 0.04 -0.01 41 1 -0.01 -0.00 -0.00 0.66 -0.22 0.24 -0.00 -0.02 -0.00 42 1 0.47 -0.07 0.14 0.00 -0.00 0.00 -0.13 0.07 -0.29 43 1 -0.30 -0.20 -0.26 -0.00 -0.00 -0.00 0.31 0.17 0.08 70 71 72 A A A Frequencies -- 1039.2689 1042.6346 1065.0685 Red. masses -- 2.8636 2.2775 4.5717 Frc consts -- 1.8223 1.4587 3.0555 IR Inten -- 9.9939 48.3220 59.3683 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.02 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.00 4 8 0.00 0.03 0.00 0.01 0.04 0.00 -0.02 -0.01 0.01 5 1 -0.01 -0.04 0.02 -0.01 -0.09 0.04 -0.00 0.04 -0.01 6 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.07 -0.02 7 7 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.20 0.36 -0.03 8 7 0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.05 0.07 9 7 -0.02 -0.03 0.02 0.01 0.02 -0.01 0.00 0.01 -0.00 10 7 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.12 12 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.22 0.13 13 6 -0.03 0.02 0.00 -0.04 0.01 0.00 -0.02 0.04 -0.07 14 6 0.03 -0.02 -0.02 0.03 -0.01 -0.06 0.01 -0.00 0.01 15 6 0.06 -0.07 0.04 0.16 -0.14 0.07 0.01 -0.02 0.01 16 6 -0.01 0.03 -0.01 -0.05 0.06 -0.02 0.01 0.01 0.00 17 6 -0.01 0.02 0.02 -0.03 0.03 0.03 -0.00 0.00 0.00 18 6 -0.00 -0.04 -0.01 0.00 -0.10 -0.02 -0.00 -0.00 -0.00 19 6 -0.01 0.03 -0.01 -0.02 0.06 -0.01 -0.00 0.01 -0.00 20 6 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.00 21 6 -0.03 0.03 -0.02 -0.09 0.08 -0.00 -0.01 -0.01 -0.02 22 6 0.00 0.00 0.01 0.00 -0.03 0.02 -0.00 -0.00 -0.00 23 6 0.02 0.04 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 24 6 0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.01 25 6 0.01 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 26 6 0.06 0.17 -0.03 -0.02 -0.06 0.01 0.00 0.01 -0.00 27 6 -0.07 -0.16 0.08 0.02 0.05 -0.02 0.00 -0.00 -0.00 28 6 0.01 -0.02 -0.04 -0.00 0.01 0.01 0.00 -0.00 -0.00 29 6 0.06 0.18 -0.03 -0.02 -0.05 0.01 0.00 -0.00 -0.00 30 6 -0.07 -0.15 0.07 0.02 0.06 -0.03 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.01 0.02 -0.01 0.00 0.01 -0.01 -0.23 -0.37 0.29 33 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.18 -0.30 0.42 34 1 -0.21 0.06 -0.11 -0.53 0.14 -0.23 -0.02 0.01 -0.02 35 1 -0.06 -0.13 0.02 -0.13 -0.26 -0.02 -0.01 -0.03 0.01 36 1 0.13 -0.11 -0.01 0.40 -0.38 0.18 0.04 -0.04 -0.04 37 1 0.01 0.07 0.05 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 38 1 0.18 0.21 -0.32 -0.07 -0.08 0.12 0.01 0.01 -0.02 39 1 -0.07 -0.39 -0.11 0.02 0.14 0.05 0.00 -0.01 -0.01 40 1 0.20 0.20 -0.28 -0.07 -0.06 0.11 0.01 0.00 -0.01 41 1 -0.11 -0.39 -0.14 0.04 0.15 0.05 -0.00 -0.01 -0.00 42 1 0.01 -0.02 0.08 -0.02 -0.01 0.06 0.21 -0.01 -0.22 43 1 -0.08 -0.04 -0.03 -0.07 -0.03 -0.01 -0.07 -0.05 -0.15 73 74 75 A A A Frequencies -- 1097.6861 1127.0627 1146.1757 Red. masses -- 1.9627 2.8087 1.3235 Frc consts -- 1.3934 2.1021 1.0244 IR Inten -- 3.4104 68.2188 6.2608 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.01 0.00 -0.00 0.02 -0.00 0.01 -0.00 0.00 -0.00 3 9 0.01 0.01 -0.01 -0.09 -0.03 0.05 0.00 0.00 -0.00 4 8 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 5 1 -0.01 0.00 0.01 -0.04 -0.14 0.02 0.01 0.01 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 0.03 0.01 0.01 -0.00 -0.00 -0.00 9 7 -0.08 -0.13 0.06 -0.02 0.01 0.04 0.02 0.02 -0.02 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.02 -0.03 0.02 0.00 0.00 -0.00 13 6 0.01 0.00 -0.00 -0.09 0.03 -0.00 0.00 -0.00 0.00 14 6 -0.01 -0.01 -0.00 0.15 -0.02 -0.03 -0.01 0.01 0.00 15 6 -0.02 -0.02 0.00 0.10 0.13 0.00 -0.00 -0.01 -0.00 16 6 0.02 0.01 0.00 -0.11 -0.08 -0.01 0.00 0.00 -0.00 17 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 18 6 -0.01 0.01 -0.00 0.05 -0.02 0.02 -0.00 0.00 -0.00 19 6 0.00 0.01 -0.00 -0.01 -0.08 0.03 0.00 0.00 -0.00 20 6 -0.01 -0.02 0.02 0.09 0.14 -0.11 -0.00 -0.01 0.00 21 6 -0.00 -0.02 -0.00 0.04 -0.02 -0.03 -0.00 0.00 0.00 22 6 0.00 0.05 0.03 -0.02 -0.03 0.03 0.00 -0.00 -0.01 23 6 0.05 0.07 -0.04 0.02 0.01 -0.03 0.00 -0.01 -0.01 24 6 0.02 -0.02 -0.09 0.00 -0.01 -0.01 -0.01 -0.01 0.01 25 6 0.03 -0.06 -0.12 0.00 -0.02 -0.02 -0.02 -0.02 0.04 26 6 -0.01 -0.03 0.01 -0.00 0.00 0.00 -0.00 0.06 0.05 27 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.03 0.01 -0.07 28 6 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.02 -0.03 0.02 29 6 0.00 0.05 0.04 0.00 0.02 0.01 -0.01 0.04 0.05 30 6 0.02 0.04 -0.03 0.01 0.01 -0.01 0.03 -0.01 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 33 1 -0.00 -0.01 0.01 -0.03 -0.03 0.05 0.00 0.00 -0.01 34 1 0.08 0.00 0.02 -0.44 -0.03 -0.11 0.01 0.00 0.00 35 1 -0.02 -0.03 0.03 0.19 0.25 -0.17 -0.01 -0.01 0.00 36 1 0.04 0.02 -0.16 -0.40 0.20 0.24 0.01 -0.02 0.02 37 1 -0.02 0.56 0.64 -0.01 0.14 0.14 -0.01 -0.01 -0.02 38 1 -0.14 -0.06 0.27 -0.04 -0.01 0.08 -0.12 0.02 0.37 39 1 -0.02 0.01 0.06 0.00 -0.03 -0.02 0.04 -0.33 -0.36 40 1 -0.06 0.04 0.19 -0.03 0.01 0.07 -0.18 -0.01 0.46 41 1 0.03 0.13 0.04 0.01 0.01 -0.01 0.03 -0.41 -0.40 42 1 0.02 0.00 -0.01 -0.14 -0.05 0.34 0.01 0.00 -0.03 43 1 0.00 -0.00 -0.01 -0.11 -0.06 -0.13 0.00 0.01 0.01 76 77 78 A A A Frequencies -- 1190.0716 1195.1088 1207.0269 Red. masses -- 1.5833 1.7880 1.1784 Frc consts -- 1.3212 1.5046 1.0115 IR Inten -- 58.5645 71.5201 3.4353 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 0.00 0.04 0.01 0.01 -0.00 0.00 -0.00 3 9 0.01 0.00 -0.00 0.03 0.01 -0.02 -0.00 -0.00 0.00 4 8 0.00 0.01 0.00 0.01 0.02 -0.00 0.00 0.00 0.00 5 1 -0.02 -0.01 0.00 -0.05 -0.08 0.01 0.00 0.01 0.00 6 7 0.03 0.05 -0.05 -0.03 -0.05 -0.01 -0.00 -0.00 -0.00 7 7 -0.01 -0.03 -0.02 -0.01 -0.01 0.02 -0.00 -0.00 0.00 8 7 0.02 0.02 -0.06 0.05 0.05 0.01 0.00 0.00 -0.00 9 7 0.00 0.00 0.00 0.00 0.03 0.03 -0.00 -0.01 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 11 6 -0.07 -0.13 -0.03 0.03 0.05 -0.02 0.00 0.00 -0.00 12 6 0.05 0.09 0.04 -0.05 -0.08 0.03 -0.00 -0.01 0.00 13 6 0.01 0.01 0.04 -0.01 0.00 -0.02 0.00 0.00 -0.00 14 6 0.00 -0.01 -0.01 0.05 -0.04 -0.06 -0.01 -0.01 -0.00 15 6 -0.01 0.00 -0.01 -0.06 -0.00 -0.03 0.00 -0.00 0.00 16 6 -0.01 0.00 -0.00 -0.03 0.02 -0.02 0.00 0.00 0.00 17 6 -0.01 -0.00 -0.00 -0.06 -0.01 -0.02 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 20 6 -0.01 -0.01 0.01 -0.04 -0.05 0.05 0.00 0.00 -0.00 21 6 0.00 0.01 0.01 0.02 0.08 0.02 -0.00 -0.00 0.01 22 6 -0.00 -0.01 0.00 -0.04 -0.07 0.02 0.00 0.01 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 -0.02 25 6 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.01 0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.04 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 0.02 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.03 -0.07 29 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 0.03 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 32 1 -0.24 -0.40 0.26 0.14 0.23 -0.23 0.01 0.02 -0.02 33 1 -0.07 -0.03 0.76 -0.05 -0.10 0.08 -0.01 -0.01 0.03 34 1 0.10 -0.01 0.04 0.46 -0.06 0.18 -0.00 0.00 -0.00 35 1 0.01 0.01 0.01 0.02 0.02 0.04 0.01 0.01 -0.00 36 1 0.01 -0.02 0.07 0.10 -0.11 0.30 -0.00 0.01 -0.01 37 1 0.00 -0.00 -0.01 0.00 -0.02 -0.04 -0.00 0.04 0.06 38 1 -0.00 -0.00 0.00 -0.02 -0.01 0.04 0.16 0.06 -0.37 39 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.48 0.38 40 1 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.21 -0.08 0.47 41 1 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 -0.32 -0.23 42 1 -0.11 0.00 0.24 -0.31 -0.02 0.45 -0.02 -0.00 0.03 43 1 0.03 -0.01 -0.03 0.12 -0.04 -0.30 0.03 -0.00 -0.04 79 80 81 A A A Frequencies -- 1216.6551 1231.9563 1238.5537 Red. masses -- 1.8663 1.5965 2.1421 Frc consts -- 1.6277 1.4277 1.9360 IR Inten -- 49.8908 78.4304 32.9698 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 2 9 0.04 0.01 0.01 0.05 0.02 0.02 0.01 0.00 0.00 3 9 0.02 0.01 -0.01 0.03 0.00 -0.01 0.00 0.00 0.00 4 8 -0.02 -0.04 -0.02 0.00 0.01 0.00 -0.00 -0.01 0.00 5 1 -0.07 -0.19 0.02 0.02 0.04 0.00 0.02 0.05 -0.01 6 7 0.03 0.05 0.02 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 7 7 0.01 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 8 7 -0.05 -0.05 0.04 -0.00 -0.00 -0.01 0.00 0.00 -0.01 9 7 -0.00 0.03 0.03 0.00 -0.02 -0.02 0.03 0.01 -0.05 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.02 11 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.01 -0.00 12 6 0.02 0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 14 6 0.15 0.04 -0.00 -0.03 -0.01 0.00 -0.01 0.02 0.00 15 6 -0.02 0.01 -0.01 0.03 -0.07 0.03 0.01 -0.01 0.00 16 6 -0.04 0.01 -0.02 0.00 0.03 -0.00 -0.02 0.00 -0.01 17 6 -0.06 -0.01 -0.02 -0.08 -0.08 -0.04 -0.02 -0.01 -0.01 18 6 -0.00 -0.01 -0.00 0.01 -0.06 0.00 -0.00 0.00 0.00 19 6 -0.00 0.01 -0.00 -0.07 0.02 0.02 0.00 0.01 -0.00 20 6 -0.04 -0.04 0.03 -0.07 0.04 -0.01 0.00 -0.01 0.00 21 6 0.02 0.04 -0.05 -0.02 -0.02 0.02 -0.03 -0.03 0.01 22 6 -0.03 -0.06 0.02 0.02 0.04 -0.01 0.07 0.08 -0.05 23 6 0.01 -0.00 -0.02 -0.00 0.00 0.01 0.02 -0.07 -0.11 24 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.03 -0.08 -0.01 25 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.05 0.05 0.17 26 6 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.03 0.01 27 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.02 -0.05 28 6 0.00 -0.01 -0.02 -0.00 0.01 0.02 0.01 -0.03 -0.04 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.05 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.03 0.06 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 32 1 -0.17 -0.26 0.30 0.02 0.02 -0.02 0.04 0.06 -0.07 33 1 0.09 0.10 -0.40 0.00 -0.00 0.02 -0.01 -0.02 0.07 34 1 0.34 -0.06 0.14 0.03 0.03 0.02 0.10 -0.02 0.04 35 1 0.06 0.06 0.03 0.61 0.73 -0.07 -0.02 -0.02 -0.00 36 1 0.06 -0.12 0.22 0.01 0.02 -0.12 -0.14 -0.14 0.38 37 1 -0.01 0.07 0.08 0.01 -0.04 -0.04 -0.08 0.43 0.60 38 1 0.01 0.01 -0.03 0.00 -0.01 -0.01 0.07 0.06 -0.16 39 1 0.00 0.06 0.04 -0.00 -0.01 -0.01 0.03 -0.05 -0.11 40 1 -0.02 -0.01 0.05 0.01 0.00 -0.02 0.09 -0.04 -0.25 41 1 -0.00 0.00 0.01 0.00 -0.02 -0.02 -0.02 -0.04 0.02 42 1 0.13 -0.01 -0.22 0.04 0.01 -0.06 -0.04 0.00 0.02 43 1 -0.32 -0.02 0.36 0.01 -0.00 -0.01 0.03 0.00 -0.02 82 83 84 A A A Frequencies -- 1244.1892 1262.5225 1266.0697 Red. masses -- 2.8435 2.4090 1.6841 Frc consts -- 2.5934 2.2624 1.5905 IR Inten -- 11.5805 78.4869 22.4322 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 2 9 0.00 -0.00 0.00 0.04 0.01 0.01 0.03 0.01 0.01 3 9 -0.01 -0.00 0.00 -0.03 -0.01 0.02 -0.01 -0.00 0.01 4 8 -0.00 -0.00 -0.00 0.01 0.03 0.00 -0.02 -0.03 -0.00 5 1 -0.01 -0.03 0.00 -0.03 -0.06 0.03 0.01 0.03 -0.01 6 7 0.00 0.00 0.00 0.02 0.04 0.02 -0.04 -0.07 -0.02 7 7 0.00 -0.00 -0.00 -0.01 -0.02 -0.04 0.02 0.05 0.08 8 7 -0.00 -0.00 0.00 0.01 -0.00 0.03 -0.03 -0.03 -0.07 9 7 -0.00 -0.01 0.00 -0.01 -0.07 -0.04 -0.01 -0.02 0.00 10 7 0.03 -0.04 -0.10 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 12 6 -0.00 -0.00 0.00 -0.01 -0.03 0.02 0.03 0.05 -0.04 13 6 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.03 -0.01 0.05 14 6 0.01 0.00 -0.00 -0.03 -0.03 -0.01 0.06 0.04 0.01 15 6 0.00 0.00 -0.00 0.05 -0.04 0.03 0.04 -0.01 0.02 16 6 -0.01 -0.00 -0.00 -0.07 -0.00 -0.02 -0.06 -0.01 -0.02 17 6 -0.01 0.01 -0.00 -0.08 -0.00 -0.02 -0.05 0.00 -0.01 18 6 -0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 0.01 0.00 19 6 0.01 0.00 -0.00 0.02 0.01 -0.01 0.01 0.01 -0.01 20 6 0.01 -0.00 -0.00 0.08 0.03 -0.04 0.03 -0.00 -0.01 21 6 -0.01 -0.01 0.01 -0.07 -0.07 0.06 -0.01 -0.03 -0.02 22 6 0.02 0.03 -0.00 0.11 0.18 -0.04 0.03 0.05 -0.01 23 6 -0.00 -0.00 -0.00 -0.01 0.04 0.07 -0.00 0.02 0.03 24 6 0.00 -0.01 -0.02 -0.00 0.01 0.02 -0.00 0.01 0.02 25 6 0.00 0.02 0.01 0.02 0.00 -0.06 0.01 -0.01 -0.04 26 6 0.00 -0.10 -0.07 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 27 6 -0.02 0.03 0.06 -0.01 -0.02 0.00 -0.01 -0.01 0.01 28 6 -0.08 0.13 0.30 0.01 0.01 -0.03 0.00 0.01 -0.00 29 6 -0.02 0.01 0.06 -0.00 0.01 0.01 -0.00 0.01 0.01 30 6 0.04 0.02 -0.09 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 31 6 0.01 -0.02 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.01 -0.02 0.03 -0.13 -0.21 0.25 0.22 0.36 -0.40 33 1 0.00 0.00 -0.04 0.03 0.03 -0.31 -0.05 -0.04 0.48 34 1 0.08 -0.02 0.03 0.39 -0.09 0.15 0.23 -0.06 0.10 35 1 -0.08 -0.09 0.00 -0.20 -0.20 -0.02 -0.11 -0.12 0.00 36 1 -0.03 -0.03 0.10 -0.21 -0.11 0.33 -0.07 -0.05 0.09 37 1 -0.01 0.06 0.10 0.02 -0.19 -0.26 0.01 -0.08 -0.12 38 1 0.20 -0.05 -0.58 -0.05 -0.02 0.13 -0.02 -0.01 0.04 39 1 -0.02 -0.08 -0.01 -0.01 0.02 0.04 -0.01 0.02 0.03 40 1 0.10 0.06 -0.20 -0.03 0.00 0.07 -0.02 0.01 0.05 41 1 0.05 -0.40 -0.44 -0.00 0.05 0.05 0.00 0.03 0.02 42 1 -0.01 -0.00 0.02 -0.03 -0.01 0.12 0.11 0.01 -0.24 43 1 -0.01 -0.00 -0.00 0.13 0.00 -0.23 -0.20 0.01 0.34 85 86 87 A A A Frequencies -- 1287.2708 1322.1957 1330.6476 Red. masses -- 1.9601 2.6448 2.8620 Frc consts -- 1.9137 2.7242 2.9857 IR Inten -- 22.6820 9.5040 86.8621 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 9 -0.05 -0.01 -0.01 -0.01 -0.00 -0.00 0.02 0.01 0.01 3 9 0.04 0.01 -0.02 0.00 -0.00 -0.00 0.02 0.01 -0.01 4 8 -0.01 -0.03 -0.01 0.01 0.02 -0.02 -0.04 -0.11 0.04 5 1 -0.03 -0.05 -0.00 -0.12 -0.28 0.05 0.33 0.73 -0.16 6 7 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.03 0.05 -0.03 7 7 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.03 -0.05 0.00 8 7 -0.00 0.01 0.00 -0.01 -0.02 -0.02 0.05 0.10 0.09 9 7 -0.01 -0.02 0.00 -0.03 -0.04 0.03 -0.01 -0.01 0.02 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.05 -0.04 12 6 -0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.03 -0.05 0.04 13 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.00 -0.05 -0.08 14 6 0.05 0.03 -0.00 0.04 -0.02 -0.01 0.02 0.19 0.03 15 6 -0.08 0.06 -0.05 -0.03 0.01 -0.01 0.12 0.06 0.02 16 6 0.08 0.01 0.03 0.01 -0.00 0.00 -0.05 -0.01 -0.01 17 6 0.10 0.01 0.02 0.02 0.02 0.00 -0.05 -0.03 -0.01 18 6 0.02 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.00 19 6 -0.02 -0.01 0.01 -0.00 -0.01 0.00 0.01 0.02 -0.01 20 6 -0.10 -0.05 0.05 -0.01 0.00 -0.00 -0.05 -0.08 0.04 21 6 -0.02 -0.02 -0.01 -0.01 0.01 0.04 -0.01 -0.06 -0.08 22 6 0.07 0.10 -0.03 -0.00 0.02 0.03 0.00 0.01 0.00 23 6 -0.00 0.03 0.04 -0.02 -0.07 -0.03 -0.00 -0.01 -0.00 24 6 -0.01 0.00 0.03 0.08 0.07 -0.09 0.01 0.01 0.00 25 6 0.01 -0.01 -0.05 0.07 0.24 -0.01 0.03 0.06 -0.03 26 6 0.00 -0.00 -0.00 -0.04 -0.03 0.08 -0.01 -0.01 0.01 27 6 -0.01 -0.01 0.01 0.00 -0.09 -0.07 -0.00 -0.03 -0.02 28 6 0.00 0.01 0.00 0.03 0.06 -0.04 0.01 0.02 -0.01 29 6 -0.00 0.01 0.01 -0.05 -0.06 0.08 -0.01 -0.01 0.03 30 6 0.00 -0.01 -0.01 -0.02 -0.05 0.01 -0.00 -0.02 -0.01 31 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 32 1 0.02 0.03 -0.03 0.01 0.02 0.00 0.00 -0.02 -0.10 33 1 -0.01 -0.02 0.03 -0.00 -0.00 0.04 -0.02 -0.03 -0.05 34 1 -0.39 0.09 -0.17 -0.00 -0.00 -0.01 -0.07 -0.01 -0.01 35 1 0.17 0.14 0.02 0.01 0.00 -0.00 -0.05 -0.06 0.03 36 1 -0.16 -0.27 0.70 0.05 0.02 -0.06 0.01 -0.04 -0.19 37 1 0.01 -0.08 -0.12 -0.03 -0.05 0.00 -0.01 -0.01 -0.00 38 1 -0.02 -0.01 0.04 -0.17 -0.07 0.41 -0.05 -0.02 0.12 39 1 -0.01 0.02 0.04 -0.01 0.20 0.17 -0.01 0.08 0.08 40 1 -0.02 0.01 0.06 0.17 -0.01 -0.42 0.04 0.01 -0.09 41 1 0.00 0.04 0.02 -0.02 -0.42 -0.29 -0.00 -0.09 -0.06 42 1 -0.12 0.01 0.07 -0.00 -0.00 0.02 -0.23 0.00 0.05 43 1 -0.11 -0.03 0.12 -0.06 -0.01 0.05 0.03 0.03 -0.01 88 89 90 A A A Frequencies -- 1335.1271 1347.0990 1355.2671 Red. masses -- 2.0990 3.9593 3.0233 Frc consts -- 2.2045 4.2332 3.2718 IR Inten -- 5.9793 150.9697 191.1864 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 -0.05 -0.02 -0.01 3 9 0.00 -0.00 -0.00 -0.03 -0.01 0.02 -0.01 -0.01 0.01 4 8 0.00 -0.00 -0.00 0.00 0.03 -0.01 -0.03 -0.06 0.00 5 1 -0.01 -0.02 0.00 -0.04 -0.07 0.02 0.07 0.13 -0.03 6 7 -0.00 -0.00 -0.00 0.08 0.13 -0.06 -0.04 -0.07 0.02 7 7 -0.00 -0.00 -0.00 -0.02 -0.02 0.09 -0.00 -0.02 -0.09 8 7 0.00 0.00 0.00 0.04 0.13 0.18 0.01 0.03 -0.04 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.03 10 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.10 -0.19 -0.12 0.05 0.10 0.07 12 6 -0.00 -0.00 0.00 -0.03 -0.05 0.02 -0.01 -0.02 0.00 13 6 -0.00 -0.00 -0.00 0.01 -0.03 -0.12 0.02 -0.02 -0.04 14 6 0.00 0.00 0.00 0.03 -0.07 -0.01 0.11 0.15 0.02 15 6 -0.00 0.00 -0.00 -0.12 -0.14 0.02 -0.08 -0.14 0.03 16 6 -0.00 -0.00 0.00 0.04 0.02 0.00 0.02 0.00 0.01 17 6 0.00 0.00 0.00 0.05 0.06 0.02 0.08 0.14 0.02 18 6 0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.05 -0.06 -0.00 19 6 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.04 -0.04 0.02 20 6 -0.00 0.00 0.00 0.08 0.13 -0.07 0.02 0.13 -0.07 21 6 -0.00 0.00 0.00 0.00 0.03 0.02 -0.04 -0.02 0.05 22 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.04 0.00 23 6 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 24 6 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 25 6 0.02 0.05 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 26 6 -0.05 -0.03 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.01 -0.06 -0.02 0.00 -0.00 -0.00 0.00 0.01 0.00 28 6 0.09 0.21 -0.06 0.00 0.00 -0.00 -0.00 -0.01 0.00 29 6 -0.03 -0.04 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.01 30 6 -0.01 -0.11 -0.07 -0.00 -0.00 0.00 -0.00 0.01 0.01 31 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.12 0.15 -0.56 -0.05 -0.06 0.27 33 1 -0.00 -0.00 0.00 -0.02 -0.03 -0.03 -0.04 -0.05 0.14 34 1 0.00 -0.00 0.00 0.21 -0.01 0.06 0.31 -0.05 0.10 35 1 0.00 -0.00 -0.00 0.07 0.06 -0.06 0.09 0.02 -0.09 36 1 0.02 0.01 -0.03 0.07 -0.09 0.16 0.30 -0.11 -0.31 37 1 -0.00 0.05 0.08 0.00 0.00 0.00 0.01 -0.01 -0.01 38 1 0.19 0.03 -0.47 -0.00 -0.00 0.01 0.01 0.01 -0.03 39 1 -0.00 -0.37 -0.27 0.00 0.01 0.00 0.00 -0.02 -0.03 40 1 -0.19 -0.09 0.43 0.01 0.00 -0.01 -0.01 -0.00 0.01 41 1 -0.01 0.32 0.29 0.00 -0.01 -0.00 -0.00 0.01 0.01 42 1 -0.01 -0.00 0.01 0.11 -0.04 -0.27 -0.37 0.01 0.38 43 1 -0.00 0.00 0.00 -0.23 0.06 0.40 -0.16 0.00 0.26 91 92 93 A A A Frequencies -- 1363.0990 1374.2058 1384.7010 Red. masses -- 2.3093 2.4915 3.8801 Frc consts -- 2.5280 2.7721 4.3833 IR Inten -- 116.4417 46.7585 69.2779 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 2 9 0.01 0.01 0.00 0.04 0.02 0.01 -0.00 -0.00 0.00 3 9 -0.03 -0.01 0.01 -0.02 -0.00 0.01 0.01 0.00 -0.01 4 8 -0.01 0.02 0.04 0.01 0.03 -0.00 0.02 0.02 -0.03 5 1 0.27 0.64 -0.11 -0.03 -0.10 0.03 -0.19 -0.45 0.08 6 7 -0.02 -0.03 0.01 -0.03 -0.07 -0.01 -0.03 -0.06 -0.04 7 7 -0.00 -0.01 -0.02 -0.02 -0.04 -0.09 -0.02 -0.04 -0.07 8 7 -0.02 -0.02 -0.05 0.03 0.11 0.04 0.04 0.10 0.07 9 7 0.00 0.05 0.04 -0.02 -0.03 0.02 0.09 0.07 -0.14 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 11 6 0.03 0.06 0.02 0.03 0.06 0.05 0.02 0.04 0.03 12 6 0.00 0.01 0.00 -0.02 -0.03 0.02 0.00 0.01 0.04 13 6 0.04 0.02 0.01 0.08 -0.01 -0.11 -0.01 -0.02 -0.04 14 6 -0.07 -0.07 -0.02 -0.02 -0.08 0.02 -0.02 -0.02 0.03 15 6 -0.06 -0.11 0.03 0.00 0.05 -0.02 0.05 0.06 -0.02 16 6 0.04 0.04 -0.00 0.01 0.02 0.00 -0.03 -0.03 -0.00 17 6 -0.01 -0.05 0.00 -0.06 -0.14 -0.02 0.00 0.03 -0.00 18 6 -0.03 0.01 0.00 -0.05 0.06 0.01 0.01 -0.01 -0.00 19 6 0.01 0.01 -0.00 0.04 0.03 -0.01 -0.00 -0.00 0.00 20 6 0.09 0.06 -0.04 0.06 -0.04 0.01 -0.04 -0.03 0.02 21 6 0.07 0.04 -0.12 -0.01 0.00 0.03 -0.02 0.00 0.06 22 6 -0.02 -0.07 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 23 6 0.02 0.01 -0.02 -0.01 -0.02 0.01 0.05 0.07 -0.03 24 6 -0.04 -0.03 0.06 0.05 0.05 -0.06 -0.17 -0.18 0.20 25 6 0.03 0.04 -0.05 -0.02 -0.01 0.04 0.04 0.01 -0.09 26 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 27 6 -0.01 -0.05 -0.02 0.00 0.03 0.02 -0.00 -0.09 -0.06 28 6 0.01 0.03 0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.02 29 6 -0.02 0.01 0.05 0.01 -0.01 -0.04 -0.03 0.04 0.11 30 6 0.00 -0.03 -0.03 -0.00 0.02 0.02 0.01 -0.05 -0.08 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.05 -0.08 0.18 -0.03 -0.03 0.16 -0.01 -0.01 0.09 33 1 0.01 0.02 -0.02 -0.05 -0.06 0.21 -0.02 -0.02 0.19 34 1 0.00 0.05 -0.01 -0.25 0.07 -0.09 0.02 -0.04 0.01 35 1 -0.01 0.05 -0.02 -0.10 -0.01 0.04 0.01 -0.02 0.02 36 1 -0.14 -0.08 0.47 -0.02 0.04 -0.04 0.03 0.09 -0.21 37 1 0.01 0.07 0.05 -0.01 -0.06 -0.04 0.03 0.19 0.12 38 1 -0.05 -0.02 0.12 0.03 0.00 -0.07 -0.05 0.01 0.13 39 1 -0.01 0.14 0.13 0.01 -0.11 -0.10 -0.01 0.33 0.28 40 1 0.04 0.03 -0.09 -0.03 -0.02 0.06 0.10 0.08 -0.18 41 1 0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.02 0.08 0.02 42 1 0.06 0.01 0.02 -0.08 0.01 0.04 0.11 -0.02 -0.22 43 1 -0.07 -0.01 0.14 -0.43 0.01 0.68 -0.04 0.06 0.15 94 95 96 A A A Frequencies -- 1389.4147 1396.8949 1437.3752 Red. masses -- 3.7192 2.5034 3.9559 Frc consts -- 4.2303 2.8781 4.8155 IR Inten -- 19.4744 23.7985 14.5127 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.04 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 3 9 0.04 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 4 8 0.01 0.05 0.03 0.01 0.02 0.01 0.00 0.00 -0.00 5 1 0.09 0.25 -0.04 0.05 0.13 -0.02 -0.02 -0.04 0.01 6 7 -0.03 -0.06 -0.05 0.05 0.10 0.10 0.04 0.09 0.16 7 7 -0.02 -0.05 -0.04 0.03 0.06 0.05 0.03 0.02 -0.20 8 7 0.02 0.06 0.04 -0.05 -0.07 -0.10 0.06 0.10 -0.01 9 7 -0.03 -0.01 0.05 0.02 0.01 -0.04 -0.01 0.01 0.04 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.03 0.06 -0.00 -0.04 -0.06 0.01 -0.06 -0.08 0.24 12 6 0.01 0.03 0.06 -0.03 -0.07 -0.09 -0.06 -0.14 -0.23 13 6 0.02 0.01 -0.01 0.13 0.04 -0.06 -0.07 -0.03 0.05 14 6 -0.11 -0.15 -0.02 -0.06 -0.08 0.00 -0.03 0.02 0.02 15 6 0.14 0.06 0.03 0.07 0.06 -0.00 0.01 -0.02 0.01 16 6 -0.09 -0.10 -0.02 -0.04 -0.04 -0.01 -0.00 -0.00 -0.00 17 6 0.07 0.25 0.01 0.00 0.05 -0.00 0.01 0.02 -0.00 18 6 0.07 -0.09 -0.02 0.01 -0.02 -0.00 -0.01 -0.02 -0.00 19 6 -0.06 -0.03 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.00 20 6 -0.13 -0.01 0.03 -0.04 -0.02 0.02 0.00 -0.01 0.00 21 6 0.03 0.02 -0.05 -0.02 0.00 0.04 0.03 0.00 -0.06 22 6 0.00 -0.02 0.00 -0.00 -0.01 0.01 0.00 -0.02 -0.02 23 6 -0.01 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 24 6 0.05 0.06 -0.06 -0.03 -0.04 0.03 0.01 0.02 -0.00 25 6 -0.01 0.00 0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 26 6 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 27 6 -0.00 0.02 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.01 28 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 29 6 0.01 -0.01 -0.03 -0.01 0.01 0.02 0.00 -0.00 -0.01 30 6 -0.00 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.05 -0.08 0.16 0.04 0.05 -0.12 0.14 0.23 -0.09 33 1 0.02 0.03 0.08 -0.03 -0.07 -0.15 -0.18 -0.28 0.40 34 1 0.41 -0.20 0.19 0.07 -0.06 0.04 0.04 -0.01 0.02 35 1 0.16 -0.01 -0.01 0.02 -0.02 0.01 0.04 0.03 0.01 36 1 -0.24 0.08 0.24 -0.00 0.08 -0.14 -0.08 -0.01 0.13 37 1 -0.01 -0.05 -0.03 0.01 0.03 0.02 -0.01 -0.00 0.01 38 1 0.01 -0.01 -0.03 -0.00 0.01 0.01 -0.01 -0.01 0.02 39 1 0.00 -0.09 -0.07 -0.00 0.05 0.04 -0.00 -0.01 -0.00 40 1 -0.03 -0.02 0.05 0.02 0.01 -0.04 -0.01 -0.01 0.02 41 1 -0.01 -0.03 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.00 42 1 0.25 0.02 -0.37 -0.37 0.07 0.51 0.38 -0.14 -0.12 43 1 -0.12 -0.01 0.16 -0.42 -0.15 0.40 0.34 0.26 -0.05 97 98 99 A A A Frequencies -- 1465.6078 1480.4773 1487.4212 Red. masses -- 3.3506 1.6163 2.2666 Frc consts -- 4.2404 2.0872 2.9546 IR Inten -- 19.5180 120.2223 99.9722 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 3 9 0.00 0.00 -0.00 -0.02 0.00 0.00 0.04 0.00 -0.01 4 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 5 1 0.02 0.05 -0.01 -0.02 -0.03 0.00 0.04 0.11 -0.02 6 7 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 0.01 0.02 8 7 0.00 0.00 0.00 -0.03 -0.03 0.01 -0.02 -0.02 0.00 9 7 -0.03 -0.03 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.01 10 7 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.02 12 6 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.01 0.01 -0.00 13 6 -0.01 -0.00 0.01 -0.04 -0.01 -0.07 -0.05 -0.01 -0.05 14 6 0.01 -0.00 -0.01 -0.02 0.02 0.01 0.01 -0.03 -0.02 15 6 -0.00 0.00 0.00 0.01 0.02 0.00 -0.00 -0.02 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.01 0.04 -0.01 17 6 0.00 -0.00 0.00 0.02 0.06 -0.01 -0.02 -0.09 0.01 18 6 0.00 0.00 0.00 -0.11 -0.08 -0.01 0.18 0.12 0.02 19 6 -0.00 -0.00 0.00 0.02 0.07 -0.01 -0.05 -0.11 0.02 20 6 -0.00 0.00 -0.00 0.08 -0.07 0.02 -0.16 0.08 -0.01 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 22 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 6 -0.01 0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.06 0.04 -0.11 0.00 0.00 0.00 -0.00 -0.01 -0.00 25 6 -0.06 -0.11 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.05 0.09 0.19 0.00 0.00 0.00 -0.00 -0.00 0.00 27 6 0.06 -0.02 -0.18 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 -0.05 -0.14 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.03 0.09 0.15 -0.00 0.00 0.00 -0.00 -0.00 -0.00 30 6 0.05 -0.03 -0.16 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 0.01 0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.01 0.00 33 1 -0.00 -0.00 0.01 0.02 0.03 -0.04 0.02 0.01 -0.02 34 1 -0.00 0.00 -0.00 0.01 -0.03 0.02 -0.01 0.04 -0.02 35 1 -0.00 -0.01 -0.00 0.13 0.18 0.10 -0.19 -0.28 -0.15 36 1 -0.01 -0.01 0.02 -0.00 -0.01 -0.00 0.00 0.01 -0.01 37 1 0.01 -0.08 -0.10 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 0.22 0.18 -0.43 0.00 0.00 -0.00 -0.00 -0.00 -0.00 39 1 0.06 0.35 0.09 0.00 0.01 0.00 -0.00 -0.01 -0.01 40 1 0.21 0.18 -0.40 0.00 0.00 -0.00 -0.00 -0.00 -0.00 41 1 0.06 0.34 0.12 0.00 0.01 0.00 -0.00 -0.01 -0.01 42 1 0.02 -0.00 -0.02 0.36 -0.30 0.50 0.41 -0.29 0.37 43 1 0.01 0.00 -0.01 0.31 0.48 0.29 0.26 0.44 0.30 100 101 102 A A A Frequencies -- 1521.1774 1530.0413 1546.5899 Red. masses -- 3.8601 4.5864 3.1732 Frc consts -- 5.2627 6.3261 4.4719 IR Inten -- 24.2637 37.6056 18.6830 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 0.02 0.00 -0.05 -0.01 -0.00 0.04 -0.01 0.00 0.04 5 1 -0.21 -0.52 0.09 0.19 0.41 -0.06 0.17 0.40 -0.07 6 7 -0.02 -0.04 -0.05 -0.02 -0.05 -0.07 -0.00 -0.01 -0.01 7 7 0.02 0.04 -0.05 0.04 0.05 -0.14 0.01 0.01 -0.03 8 7 -0.05 -0.09 0.15 -0.10 -0.15 0.28 -0.02 -0.02 0.05 9 7 -0.04 0.04 0.13 0.02 -0.03 -0.08 0.01 -0.02 -0.04 10 7 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.02 11 6 -0.02 -0.02 0.04 -0.03 -0.04 0.12 -0.01 -0.01 0.03 12 6 0.05 0.09 -0.04 0.09 0.15 -0.11 0.02 0.02 -0.03 13 6 0.09 0.02 -0.10 0.03 0.06 -0.08 -0.03 0.02 0.01 14 6 -0.14 0.10 0.17 0.03 -0.06 -0.10 0.09 -0.08 -0.13 15 6 0.05 -0.06 0.04 -0.02 0.03 -0.02 -0.03 0.04 -0.02 16 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.02 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 18 6 0.04 0.02 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 19 6 -0.02 -0.02 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 20 6 -0.02 0.04 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 21 6 0.04 -0.02 -0.12 -0.01 0.02 0.04 -0.05 0.00 0.12 22 6 0.04 -0.06 -0.15 -0.04 0.03 0.12 0.01 0.03 -0.00 23 6 -0.02 -0.07 -0.04 0.02 0.08 0.04 -0.03 -0.12 -0.07 24 6 0.02 0.10 0.06 -0.02 -0.10 -0.06 0.03 0.14 0.08 25 6 -0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.02 0.03 0.08 26 6 0.02 0.02 -0.04 -0.02 -0.02 0.04 0.04 0.04 -0.08 27 6 -0.01 -0.04 -0.01 0.01 0.04 0.02 -0.01 -0.08 -0.04 28 6 -0.02 0.01 0.05 0.02 -0.01 -0.06 -0.05 0.01 0.13 29 6 0.02 0.03 -0.02 -0.02 -0.04 0.03 0.05 0.07 -0.08 30 6 0.00 -0.06 -0.05 0.00 0.07 0.05 -0.01 -0.13 -0.07 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 32 1 0.07 0.11 -0.10 0.13 0.22 -0.16 0.03 0.04 -0.02 33 1 0.03 0.08 0.11 0.05 0.12 0.25 0.01 0.02 0.05 34 1 0.05 -0.01 0.02 -0.02 0.00 -0.01 -0.02 0.00 -0.01 35 1 -0.03 -0.05 -0.04 0.01 0.02 0.02 0.01 0.02 0.02 36 1 -0.09 -0.02 0.07 0.03 0.01 -0.00 0.10 0.02 -0.13 37 1 -0.04 0.03 0.12 0.05 -0.02 -0.12 -0.06 0.02 0.16 38 1 -0.05 0.01 0.13 0.06 -0.01 -0.15 -0.11 0.01 0.29 39 1 -0.01 0.12 0.12 0.01 -0.14 -0.13 -0.02 0.26 0.25 40 1 -0.04 0.02 0.13 0.06 -0.02 -0.16 -0.12 0.03 0.34 41 1 -0.00 0.15 0.12 0.00 -0.17 -0.14 -0.02 0.30 0.28 42 1 -0.31 0.05 0.33 -0.10 0.03 0.19 0.09 -0.01 -0.06 43 1 -0.01 -0.09 -0.15 -0.02 -0.12 -0.31 -0.02 -0.01 -0.04 103 104 105 A A A Frequencies -- 1594.3721 1600.2083 1606.7731 Red. masses -- 5.6928 4.7743 6.8892 Frc consts -- 8.5263 7.2030 10.4792 IR Inten -- 98.7221 103.8051 9.1718 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.11 -0.27 0.05 0.01 0.03 0.00 -0.04 -0.11 0.02 6 7 0.00 0.00 -0.00 0.02 0.01 -0.20 0.00 0.00 0.00 7 7 -0.00 0.00 0.01 0.05 0.08 -0.14 -0.00 -0.00 0.00 8 7 0.01 0.01 -0.02 0.00 -0.01 -0.17 0.00 0.00 -0.00 9 7 0.04 -0.10 -0.19 -0.00 0.00 0.00 0.05 -0.10 -0.20 10 7 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.02 11 6 -0.00 -0.00 -0.00 -0.10 -0.15 0.27 0.00 0.00 -0.00 12 6 -0.00 -0.01 0.01 -0.02 0.00 0.34 -0.00 -0.00 0.00 13 6 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 -0.00 -0.00 14 6 -0.09 0.07 0.10 -0.00 -0.00 0.00 -0.04 0.03 0.04 15 6 0.02 -0.04 0.01 0.00 0.00 -0.00 0.01 -0.02 0.01 16 6 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 19 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 21 6 0.10 0.02 -0.20 -0.00 -0.00 0.00 0.05 0.01 -0.10 22 6 -0.13 0.07 0.36 0.00 -0.00 -0.01 -0.08 0.07 0.25 23 6 0.02 0.08 0.04 -0.00 -0.00 -0.00 -0.05 -0.25 -0.15 24 6 0.03 -0.10 -0.16 -0.00 0.00 0.00 0.02 0.31 0.26 25 6 -0.03 0.09 0.16 0.00 -0.00 -0.00 0.07 -0.02 -0.20 26 6 0.03 0.03 -0.04 -0.00 -0.00 0.00 -0.06 -0.07 0.11 27 6 0.00 -0.08 -0.06 -0.00 0.00 0.00 0.02 0.17 0.06 28 6 -0.04 0.02 0.13 0.00 -0.00 -0.00 -0.02 -0.16 -0.06 29 6 0.06 0.04 -0.13 -0.00 -0.00 0.00 -0.01 0.04 0.06 30 6 -0.02 -0.08 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.02 31 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 32 1 -0.00 -0.00 -0.00 0.25 0.40 -0.34 -0.00 -0.01 0.00 33 1 0.00 -0.00 -0.02 0.12 0.16 -0.52 -0.00 -0.00 -0.00 34 1 0.01 0.01 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 35 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 36 1 -0.15 -0.03 0.30 0.00 0.00 -0.00 -0.08 -0.01 0.16 37 1 0.05 -0.07 -0.20 -0.00 0.00 0.00 -0.12 0.03 0.31 38 1 -0.09 0.01 0.25 0.00 -0.00 -0.01 0.13 -0.02 -0.39 39 1 -0.01 0.21 0.18 0.00 -0.01 -0.00 0.04 -0.19 -0.25 40 1 -0.12 -0.01 0.31 0.00 0.00 -0.01 0.08 0.07 -0.16 41 1 -0.03 0.17 0.21 0.00 -0.00 -0.00 0.01 -0.07 -0.08 42 1 -0.06 0.01 0.05 0.03 -0.02 0.11 -0.02 0.00 0.02 43 1 0.04 0.01 -0.00 -0.00 0.05 0.11 0.02 0.00 -0.01 106 107 108 A A A Frequencies -- 1651.4281 1681.6715 1699.4260 Red. masses -- 7.7618 8.6651 6.2715 Frc consts -- 12.4718 14.4379 10.6715 IR Inten -- 1.1706 136.3424 76.7029 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.08 -0.02 -0.02 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 1 0.01 0.02 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.01 0.06 0.08 -0.00 0.00 0.00 -0.00 0.01 0.01 10 7 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.01 -0.00 0.02 0.00 -0.00 -0.00 15 6 -0.00 0.01 -0.00 0.05 0.01 -0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.41 0.27 -0.18 -0.01 0.00 -0.00 17 6 0.00 0.00 0.00 0.48 -0.28 0.16 0.01 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.02 0.04 0.01 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.20 0.07 -0.03 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.13 -0.12 0.03 0.00 -0.00 0.00 21 6 -0.02 -0.00 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.01 22 6 0.03 -0.04 -0.10 0.00 -0.00 -0.00 0.01 -0.01 -0.03 23 6 0.02 0.09 0.03 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 24 6 -0.05 -0.16 -0.05 0.00 0.00 0.00 -0.01 0.02 0.05 25 6 0.15 0.37 -0.09 -0.00 0.00 0.00 0.06 -0.08 -0.20 26 6 -0.10 -0.17 0.14 0.00 -0.00 -0.01 -0.11 0.04 0.30 27 6 0.05 0.24 0.04 -0.00 0.00 0.00 0.04 -0.18 -0.24 28 6 -0.13 -0.32 0.10 0.00 -0.00 -0.00 -0.05 0.06 0.17 29 6 0.11 0.15 -0.16 -0.00 0.00 0.01 0.10 -0.04 -0.29 30 6 -0.06 -0.25 -0.03 0.00 -0.00 -0.00 -0.04 0.18 0.25 31 6 0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.37 0.20 0.20 0.01 0.00 0.01 35 1 0.00 0.00 0.00 0.18 0.23 -0.02 0.00 0.00 -0.00 36 1 0.03 0.01 -0.06 -0.01 0.03 -0.05 0.01 0.00 -0.02 37 1 0.05 0.05 -0.05 0.00 0.00 0.00 -0.00 0.01 0.03 38 1 0.06 -0.14 -0.25 -0.00 -0.00 0.00 0.16 0.12 -0.32 39 1 0.07 -0.12 -0.28 -0.00 -0.01 -0.00 0.03 0.32 0.14 40 1 -0.07 0.12 0.28 0.00 0.00 -0.01 -0.15 -0.12 0.30 41 1 -0.08 0.09 0.28 0.00 0.00 0.00 -0.04 -0.32 -0.14 42 1 0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.00 0.00 -0.00 43 1 -0.01 -0.00 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 1831.0085 2420.4332 3112.3005 Red. masses -- 10.8003 12.6866 1.0678 Frc consts -- 21.3336 43.7906 6.0943 IR Inten -- 80.9514 96.1581 12.0321 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.14 -0.22 -0.52 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 -0.03 0.04 14 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.04 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.15 0.09 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.17 -0.10 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.36 -0.10 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.66 -0.15 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 -0.37 0.26 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 0.03 -0.04 -0.10 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 30 6 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 31 6 -0.00 0.00 0.00 -0.19 0.31 0.72 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 0.17 0.05 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.13 0.21 0.12 -0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 -0.01 0.00 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 37 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 0.03 -0.02 0.01 0.00 -0.00 0.00 -0.10 -0.31 -0.08 43 1 0.01 0.02 0.02 0.00 0.00 0.00 -0.55 0.66 -0.37 112 113 114 A A A Frequencies -- 3195.7392 3211.0748 3215.1896 Red. masses -- 1.0914 1.0986 1.0908 Frc consts -- 6.5669 6.6740 6.6439 IR Inten -- 14.5437 1.5334 1.8731 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 -0.08 -0.01 -0.00 -0.03 -0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.07 0.05 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.00 0.02 0.02 0.01 -0.05 -0.06 -0.03 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.74 -0.59 -0.31 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.22 -0.28 -0.14 0.53 0.68 0.33 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.29 0.79 0.21 0.12 0.33 0.09 43 1 0.00 -0.00 0.00 -0.18 0.20 -0.12 -0.07 0.08 -0.05 115 116 117 A A A Frequencies -- 3231.6207 3240.9500 3248.0641 Red. masses -- 1.0887 1.0907 1.0963 Frc consts -- 6.6990 6.7502 6.8142 IR Inten -- 6.0318 1.4523 3.1250 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.02 -0.07 -0.01 0.00 0.00 0.00 0.01 0.04 0.01 27 6 0.02 0.02 -0.03 -0.00 -0.00 0.00 0.03 0.04 -0.06 28 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 -0.00 -0.01 -0.00 -0.02 -0.08 -0.02 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.01 0.02 -0.02 0.00 0.00 -0.00 31 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.02 -0.03 0.02 0.00 0.00 -0.00 0.01 0.02 -0.01 38 1 0.17 0.84 0.16 -0.01 -0.06 -0.01 -0.09 -0.45 -0.09 39 1 -0.20 -0.27 0.33 0.02 0.03 -0.03 -0.38 -0.50 0.61 40 1 0.01 0.07 0.01 0.18 0.88 0.19 -0.00 -0.01 -0.00 41 1 -0.01 -0.02 0.02 -0.16 -0.21 0.25 -0.03 -0.04 0.05 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 118 119 120 A A A Frequencies -- 3258.5171 3268.9652 3303.5077 Red. masses -- 1.0948 1.0917 1.0954 Frc consts -- 6.8493 6.8733 7.0432 IR Inten -- 0.4120 11.0274 5.5426 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.00 -0.02 -0.09 0.01 -0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.07 0.04 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.04 0.05 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.04 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 34 1 -0.00 -0.00 0.00 0.21 0.97 -0.10 0.00 0.00 -0.00 35 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.54 0.72 -0.43 38 1 0.01 0.03 0.01 -0.00 -0.00 -0.00 0.01 0.05 0.01 39 1 0.03 0.03 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.35 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 -0.40 -0.53 0.64 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 121 122 123 A A A Frequencies -- 3303.5571 3308.7822 3626.7078 Red. masses -- 1.0974 1.1021 1.0667 Frc consts -- 7.0560 7.1088 8.2664 IR Inten -- 1.2071 2.9142 679.8201 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.06 5 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.16 0.30 0.94 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.02 -0.05 -0.06 0.01 0.02 0.02 -0.00 -0.00 -0.00 12 6 -0.01 -0.03 -0.01 -0.04 -0.07 -0.02 -0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.28 0.59 0.67 -0.11 -0.22 -0.25 0.00 0.00 0.00 33 1 0.16 0.31 0.08 0.41 0.81 0.21 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 35 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.03 0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5547.82659******************** X -0.33093 -0.60741 0.72218 Y 0.04920 0.75315 0.65600 Z 0.94237 -0.25262 0.21936 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01561 0.00306 0.00296 Rotational constants (GHZ): 0.32531 0.06366 0.06171 Zero-point vibrational energy 811772.7 (Joules/Mol) 194.01834 (Kcal/Mol) Warning -- explicit consideration of 40 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.61 29.57 38.89 54.63 71.91 (Kelvin) 78.83 81.71 129.44 138.64 148.61 186.37 212.19 228.64 251.18 275.36 303.10 329.20 369.88 378.31 415.85 436.98 449.57 461.55 503.09 556.14 576.01 589.86 614.17 656.34 667.65 685.94 747.03 772.43 780.35 815.93 820.26 825.29 836.34 876.82 886.47 908.71 938.85 949.38 961.01 1001.35 1006.17 1010.68 1039.96 1072.19 1078.35 1132.19 1143.65 1152.54 1173.33 1239.71 1242.96 1262.72 1272.61 1280.55 1284.98 1334.41 1337.70 1358.46 1370.73 1418.43 1425.92 1440.18 1459.11 1464.03 1495.28 1500.12 1532.40 1579.33 1621.59 1649.09 1712.25 1719.50 1736.64 1750.50 1772.51 1782.00 1790.11 1816.49 1821.59 1852.10 1902.34 1914.51 1920.95 1938.18 1949.93 1961.20 1977.18 1992.28 1999.06 2009.82 2068.06 2108.68 2130.08 2140.07 2188.63 2201.39 2225.20 2293.95 2302.34 2311.79 2376.04 2419.55 2445.09 2634.41 3482.46 4477.91 4597.96 4620.02 4625.94 4649.58 4663.00 4673.24 4688.28 4703.31 4753.01 4753.08 4760.60 5218.02 Zero-point correction= 0.309188 (Hartree/Particle) Thermal correction to Energy= 0.333662 Thermal correction to Enthalpy= 0.334606 Thermal correction to Gibbs Free Energy= 0.251304 Sum of electronic and zero-point Energies= -1753.903440 Sum of electronic and thermal Energies= -1753.878966 Sum of electronic and thermal Enthalpies= -1753.878022 Sum of electronic and thermal Free Energies= -1753.961324 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 209.376 93.747 175.323 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.773 Vibrational 207.598 87.785 94.546 Vibration 1 0.593 1.987 7.610 Vibration 2 0.593 1.986 6.580 Vibration 3 0.593 1.984 6.036 Vibration 4 0.594 1.982 5.362 Vibration 5 0.595 1.978 4.818 Vibration 6 0.596 1.976 4.637 Vibration 7 0.596 1.975 4.566 Vibration 8 0.602 1.956 3.661 Vibration 9 0.603 1.952 3.527 Vibration 10 0.605 1.947 3.391 Vibration 11 0.612 1.924 2.953 Vibration 12 0.617 1.905 2.704 Vibration 13 0.621 1.893 2.563 Vibration 14 0.627 1.874 2.386 Vibration 15 0.634 1.852 2.214 Vibration 16 0.643 1.825 2.038 Vibration 17 0.651 1.797 1.888 Vibration 18 0.667 1.751 1.682 Vibration 19 0.670 1.741 1.642 Vibration 20 0.686 1.694 1.480 Vibration 21 0.695 1.667 1.396 Vibration 22 0.701 1.650 1.349 Vibration 23 0.706 1.634 1.306 Vibration 24 0.727 1.576 1.168 Vibration 25 0.755 1.499 1.013 Vibration 26 0.766 1.469 0.961 Vibration 27 0.774 1.449 0.927 Vibration 28 0.789 1.412 0.869 Vibration 29 0.814 1.347 0.777 Vibration 30 0.822 1.330 0.754 Vibration 31 0.833 1.302 0.719 Vibration 32 0.874 1.207 0.612 Vibration 33 0.892 1.169 0.572 Vibration 34 0.897 1.156 0.560 Vibration 35 0.923 1.102 0.510 Vibration 36 0.926 1.096 0.504 Vibration 37 0.930 1.088 0.497 Vibration 38 0.938 1.072 0.483 Vibration 39 0.968 1.012 0.434 Vibration 40 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.255986-115 -115.591784 -266.159919 Total V=0 0.421361D+27 26.624655 61.305533 Vib (Bot) 0.310455-131 -131.508002 -302.808365 Vib (Bot) 1 0.169318D+02 1.228703 2.829193 Vib (Bot) 2 0.100778D+02 1.003366 2.310335 Vib (Bot) 3 0.766179D+01 0.884330 2.036246 Vib (Bot) 4 0.545027D+01 0.736418 1.695664 Vib (Bot) 5 0.413611D+01 0.616592 1.419756 Vib (Bot) 6 0.377109D+01 0.576467 1.327364 Vib (Bot) 7 0.363730D+01 0.560780 1.291243 Vib (Bot) 8 0.228533D+01 0.358948 0.826508 Vib (Bot) 9 0.213133D+01 0.328650 0.756745 Vib (Bot) 10 0.198567D+01 0.297907 0.685955 Vib (Bot) 11 0.157402D+01 0.197010 0.453632 Vib (Bot) 12 0.137587D+01 0.138577 0.319085 Vib (Bot) 13 0.127261D+01 0.104696 0.241073 Vib (Bot) 14 0.115261D+01 0.061681 0.142025 Vib (Bot) 15 0.104521D+01 0.019205 0.044222 Vib (Bot) 16 0.942541D+00 -0.025700 -0.059176 Vib (Bot) 17 0.861269D+00 -0.064861 -0.149348 Vib (Bot) 18 0.756604D+00 -0.121131 -0.278915 Vib (Bot) 19 0.737622D+00 -0.132166 -0.304323 Vib (Bot) 20 0.661987D+00 -0.179151 -0.412510 Vib (Bot) 21 0.624854D+00 -0.204221 -0.470236 Vib (Bot) 22 0.604292D+00 -0.218753 -0.503698 Vib (Bot) 23 0.585718D+00 -0.232312 -0.534918 Vib (Bot) 24 0.527757D+00 -0.277566 -0.639119 Vib (Bot) 25 0.465610D+00 -0.331978 -0.764407 Vib (Bot) 26 0.445089D+00 -0.351553 -0.809480 Vib (Bot) 27 0.431555D+00 -0.364964 -0.840361 Vib (Bot) 28 0.409176D+00 -0.388090 -0.893609 Vib (Bot) 29 0.374027D+00 -0.427097 -0.983428 Vib (Bot) 30 0.365309D+00 -0.437340 -1.007013 Vib (Bot) 31 0.351776D+00 -0.453734 -1.044760 Vib (Bot) 32 0.311105D+00 -0.507093 -1.167624 Vib (Bot) 33 0.295986D+00 -0.528728 -1.217442 Vib (Bot) 34 0.291462D+00 -0.535418 -1.232846 Vib (Bot) 35 0.272168D+00 -0.565163 -1.301336 Vib (Bot) 36 0.269926D+00 -0.568755 -1.309606 Vib (Bot) 37 0.267358D+00 -0.572907 -1.319168 Vib (Bot) 38 0.261807D+00 -0.582019 -1.340149 Vib (Bot) 39 0.242640D+00 -0.615037 -1.416176 Vib (Bot) 40 0.238324D+00 -0.622832 -1.434124 Vib (V=0) 0.511018D+11 10.708437 24.657086 Vib (V=0) 1 0.174392D+02 1.241526 2.858719 Vib (V=0) 2 0.105902D+02 1.024904 2.359928 Vib (V=0) 3 0.817809D+01 0.912652 2.101459 Vib (V=0) 4 0.597315D+01 0.776204 1.787275 Vib (V=0) 5 0.466622D+01 0.668966 1.540350 Vib (V=0) 6 0.430409D+01 0.633882 1.459566 Vib (V=0) 7 0.417151D+01 0.620293 1.428278 Vib (V=0) 8 0.283938D+01 0.453224 1.043587 Vib (V=0) 9 0.268919D+01 0.429622 0.989240 Vib (V=0) 10 0.254765D+01 0.406140 0.935172 Vib (V=0) 11 0.215152D+01 0.332746 0.766177 Vib (V=0) 12 0.196390D+01 0.293120 0.674934 Vib (V=0) 13 0.186731D+01 0.271217 0.624500 Vib (V=0) 14 0.175638D+01 0.244619 0.563257 Vib (V=0) 15 0.165865D+01 0.219755 0.506005 Vib (V=0) 16 0.156695D+01 0.195055 0.449131 Vib (V=0) 17 0.149588D+01 0.174898 0.402717 Vib (V=0) 18 0.140689D+01 0.148260 0.341382 Vib (V=0) 19 0.139112D+01 0.143363 0.330106 Vib (V=0) 20 0.132959D+01 0.123719 0.284874 Vib (V=0) 21 0.130028D+01 0.114036 0.262577 Vib (V=0) 22 0.128433D+01 0.108676 0.250235 Vib (V=0) 23 0.127011D+01 0.103840 0.239101 Vib (V=0) 24 0.122700D+01 0.088844 0.204571 Vib (V=0) 25 0.118322D+01 0.073066 0.168242 Vib (V=0) 26 0.116941D+01 0.067965 0.156496 Vib (V=0) 27 0.116048D+01 0.064639 0.148837 Vib (V=0) 28 0.114608D+01 0.059217 0.136351 Vib (V=0) 29 0.112442D+01 0.050927 0.117264 Vib (V=0) 30 0.111923D+01 0.048921 0.112644 Vib (V=0) 31 0.111135D+01 0.045850 0.105574 Vib (V=0) 32 0.108889D+01 0.036982 0.085155 Vib (V=0) 33 0.108104D+01 0.033842 0.077924 Vib (V=0) 34 0.107875D+01 0.032920 0.075802 Vib (V=0) 35 0.106928D+01 0.029090 0.066982 Vib (V=0) 36 0.106821D+01 0.028656 0.065982 Vib (V=0) 37 0.106699D+01 0.028161 0.064844 Vib (V=0) 38 0.106440D+01 0.027103 0.062407 Vib (V=0) 39 0.105576D+01 0.023567 0.054265 Vib (V=0) 40 0.105389D+01 0.022797 0.052492 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.242782D+08 7.385216 17.005088 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001864 -0.000000509 0.000000131 2 9 -0.000000696 -0.000002778 0.000000378 3 9 -0.000002020 0.000001237 -0.000000314 4 8 0.000001314 0.000000662 -0.000000026 5 1 0.000001432 0.000000774 -0.000000034 6 7 -0.000000556 0.000002270 -0.000000366 7 7 0.000000718 0.000001576 -0.000000222 8 7 -0.000000044 0.000002080 -0.000000289 9 7 0.000000148 -0.000000050 0.000000118 10 7 -0.000000403 -0.000001625 0.000000273 11 6 0.000000403 0.000001813 -0.000000199 12 6 -0.000000824 0.000002486 -0.000000509 13 6 0.000000037 0.000002124 -0.000000310 14 6 0.000000267 0.000000989 -0.000000191 15 6 -0.000000571 0.000000152 -0.000000055 16 6 -0.000000241 -0.000001019 0.000000156 17 6 -0.000000985 -0.000001853 0.000000251 18 6 -0.000002104 -0.000001515 0.000000088 19 6 -0.000002344 -0.000000625 -0.000000023 20 6 -0.000001814 0.000000345 -0.000000138 21 6 -0.000000088 0.000000684 -0.000000136 22 6 0.000000564 0.000000070 0.000000008 23 6 0.000001910 -0.000000812 0.000000256 24 6 0.000000958 -0.000000566 0.000000174 25 6 0.000000693 -0.000000826 0.000000116 26 6 0.000001472 -0.000001229 0.000000202 27 6 0.000001155 -0.000001552 0.000000271 28 6 0.000000125 -0.000001236 0.000000193 29 6 -0.000000618 -0.000000761 0.000000022 30 6 -0.000000372 -0.000000646 0.000000062 31 6 -0.000000172 -0.000001453 0.000000225 32 1 0.000000856 0.000001469 -0.000000153 33 1 -0.000001544 0.000002860 -0.000000509 34 1 0.000000620 -0.000001172 0.000000212 35 1 -0.000002628 -0.000002228 0.000000205 36 1 -0.000000658 0.000001200 -0.000000199 37 1 0.000002584 -0.000001340 0.000000326 38 1 0.000002256 -0.000001433 0.000000357 39 1 0.000001764 -0.000001829 0.000000389 40 1 -0.000001463 -0.000000600 0.000000022 41 1 -0.000000969 -0.000000233 0.000000006 42 1 -0.000000732 0.000002440 -0.000000406 43 1 0.000000706 0.000002659 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002860 RMS 0.000001138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000091 RMS 0.000000021 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00119 0.00233 0.00285 0.00292 0.00602 Eigenvalues --- 0.00810 0.01150 0.01483 0.01534 0.01623 Eigenvalues --- 0.01674 0.01790 0.01827 0.01908 0.02022 Eigenvalues --- 0.02104 0.02273 0.02326 0.02397 0.02405 Eigenvalues --- 0.02490 0.02532 0.02564 0.02690 0.02742 Eigenvalues --- 0.02791 0.02885 0.03307 0.03429 0.03590 Eigenvalues --- 0.03875 0.03901 0.03983 0.04071 0.04432 Eigenvalues --- 0.05216 0.05901 0.06369 0.06522 0.06839 Eigenvalues --- 0.07490 0.07798 0.08199 0.08674 0.09564 Eigenvalues --- 0.10211 0.10625 0.11019 0.11125 0.11298 Eigenvalues --- 0.11535 0.11663 0.11886 0.11958 0.12700 Eigenvalues --- 0.12818 0.14811 0.15710 0.16427 0.17137 Eigenvalues --- 0.17272 0.17937 0.18100 0.18812 0.18911 Eigenvalues --- 0.19369 0.19436 0.19760 0.20500 0.20930 Eigenvalues --- 0.21743 0.22239 0.23160 0.24843 0.25404 Eigenvalues --- 0.26404 0.26825 0.27463 0.28211 0.29763 Eigenvalues --- 0.30624 0.30866 0.31096 0.31375 0.33792 Eigenvalues --- 0.34705 0.35386 0.36035 0.36150 0.36436 Eigenvalues --- 0.36903 0.36969 0.37202 0.37498 0.37657 Eigenvalues --- 0.37893 0.38005 0.38362 0.38638 0.38723 Eigenvalues --- 0.39244 0.40197 0.42597 0.43858 0.44700 Eigenvalues --- 0.44867 0.45308 0.46218 0.46781 0.48370 Eigenvalues --- 0.48971 0.49176 0.49575 0.50979 0.52870 Eigenvalues --- 0.53499 0.54443 0.56442 0.56725 0.60047 Eigenvalues --- 0.63395 0.64146 1.32383 Angle between quadratic step and forces= 77.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29610 0.00000 0.00000 0.00000 0.00000 3.29610 R2 3.24061 0.00000 0.00000 0.00000 0.00000 3.24061 R3 2.53169 0.00000 0.00000 0.00000 0.00000 2.53169 R4 2.55232 0.00000 0.00000 -0.00000 -0.00000 2.55232 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60754 0.00000 0.00000 -0.00000 -0.00000 2.60754 R7 2.55914 -0.00000 0.00000 -0.00000 -0.00000 2.55914 R8 2.49440 -0.00000 0.00000 -0.00000 -0.00000 2.49440 R9 2.55240 0.00000 0.00000 0.00000 0.00000 2.55240 R10 2.49678 -0.00000 0.00000 -0.00000 -0.00000 2.49678 R11 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R12 2.74751 -0.00000 0.00000 0.00000 0.00000 2.74751 R13 2.45626 0.00000 0.00000 0.00000 0.00000 2.45626 R14 2.60270 -0.00000 0.00000 -0.00000 -0.00000 2.60270 R15 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 R16 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R17 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05502 0.00000 0.00000 0.00000 0.00000 2.05502 R20 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R21 2.93485 0.00000 0.00000 -0.00000 -0.00000 2.93485 R22 2.78357 0.00000 0.00000 0.00000 0.00000 2.78357 R23 2.80729 -0.00000 0.00000 0.00000 0.00000 2.80729 R24 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R25 2.97408 -0.00000 0.00000 -0.00000 -0.00000 2.97408 R26 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R27 2.04633 -0.00000 0.00000 -0.00000 -0.00000 2.04633 R28 2.75344 0.00000 0.00000 0.00000 0.00000 2.75344 R29 2.53473 0.00000 0.00000 -0.00000 -0.00000 2.53473 R30 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R31 2.50990 -0.00000 0.00000 -0.00000 -0.00000 2.50990 R32 2.79200 0.00000 0.00000 0.00000 0.00000 2.79200 R33 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R34 2.58506 -0.00000 0.00000 -0.00000 -0.00000 2.58506 R35 2.04090 -0.00000 0.00000 -0.00000 -0.00000 2.04090 R36 2.78733 -0.00000 0.00000 -0.00000 -0.00000 2.78733 R37 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R38 2.64596 -0.00000 0.00000 -0.00000 -0.00000 2.64596 R39 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R40 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R41 2.64498 0.00000 0.00000 0.00000 0.00000 2.64498 R42 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R43 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R44 2.71832 0.00000 0.00000 0.00000 0.00000 2.71832 R45 2.62074 -0.00000 0.00000 -0.00000 -0.00000 2.62074 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.04755 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A1 1.55200 -0.00000 0.00000 -0.00000 -0.00000 1.55200 A2 1.87155 -0.00000 0.00000 -0.00000 -0.00000 1.87155 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91040 0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 2.09538 -0.00000 0.00000 0.00000 0.00000 2.09538 A7 2.27737 0.00000 0.00000 -0.00000 -0.00000 2.27737 A8 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A9 2.00083 0.00000 0.00000 0.00000 0.00000 2.00083 A10 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A11 2.12451 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A12 1.92594 -0.00000 0.00000 0.00000 0.00000 1.92594 A13 2.21553 0.00000 0.00000 0.00000 0.00000 2.21553 A14 2.14166 -0.00000 0.00000 -0.00000 -0.00000 2.14166 A15 1.92721 -0.00000 0.00000 0.00000 0.00000 1.92721 A16 1.88665 0.00000 0.00000 -0.00000 -0.00000 1.88665 A17 1.90237 0.00000 0.00000 0.00000 0.00000 1.90237 A18 1.95916 0.00000 0.00000 -0.00000 -0.00000 1.95916 A19 1.87443 0.00000 0.00000 -0.00000 -0.00000 1.87443 A20 1.91352 -0.00000 0.00000 -0.00000 -0.00000 1.91352 A21 1.97768 -0.00000 0.00000 0.00000 0.00000 1.97768 A22 2.01263 0.00000 0.00000 0.00000 0.00000 2.01263 A23 1.99970 -0.00000 0.00000 0.00000 0.00000 1.99970 A24 2.11921 0.00000 0.00000 0.00000 0.00000 2.11921 A25 2.10516 0.00000 0.00000 -0.00000 -0.00000 2.10516 A26 2.03739 -0.00000 0.00000 0.00000 0.00000 2.03739 A27 2.14523 0.00000 0.00000 0.00000 0.00000 2.14523 A28 1.94333 0.00000 0.00000 -0.00000 -0.00000 1.94333 A29 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A30 2.10537 0.00000 0.00000 0.00000 0.00000 2.10538 A31 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A32 2.08413 0.00000 0.00000 -0.00000 -0.00000 2.08413 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A35 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A36 2.07867 -0.00000 0.00000 0.00000 0.00000 2.07867 A37 2.00400 -0.00000 0.00000 -0.00000 -0.00000 2.00400 A38 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06984 A39 2.18573 0.00000 0.00000 0.00000 0.00000 2.18573 A40 2.17565 0.00000 0.00000 0.00000 0.00000 2.17565 A41 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 A42 2.13883 -0.00000 0.00000 -0.00000 -0.00000 2.13883 A43 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A44 2.18236 -0.00000 0.00000 -0.00000 -0.00000 2.18236 A45 2.03573 0.00000 0.00000 0.00000 0.00000 2.03573 A46 2.13696 -0.00000 0.00000 -0.00000 -0.00000 2.13696 A47 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A48 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A49 1.99360 0.00000 0.00000 0.00000 0.00000 1.99360 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A52 1.93317 0.00000 0.00000 0.00000 0.00000 1.93317 A53 2.10219 -0.00000 0.00000 -0.00000 -0.00000 2.10219 A54 2.24781 -0.00000 0.00000 -0.00000 -0.00000 2.24781 A55 1.99575 -0.00000 0.00000 0.00000 0.00000 1.99575 A56 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A57 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 A58 2.11805 -0.00000 0.00000 -0.00000 -0.00000 2.11805 A59 2.08656 0.00000 0.00000 0.00000 0.00000 2.08656 A60 2.07858 0.00000 0.00000 0.00000 0.00000 2.07858 A61 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A64 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A65 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A66 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A67 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A68 2.09173 0.00000 0.00000 -0.00000 -0.00000 2.09173 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A71 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A72 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A73 2.10538 0.00000 0.00000 0.00000 0.00000 2.10539 A74 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A75 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A76 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 A77 3.14172 0.00000 0.00000 0.00000 0.00000 3.14172 D1 0.01120 -0.00000 0.00000 -0.00000 -0.00000 0.01120 D2 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D3 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01257 D4 3.12431 0.00000 0.00000 -0.00000 -0.00000 3.12431 D5 -0.87221 0.00000 0.00000 0.00000 0.00000 -0.87221 D6 1.68098 0.00000 0.00000 0.00000 0.00000 1.68098 D7 2.90136 0.00000 0.00000 0.00000 0.00000 2.90136 D8 -0.00777 -0.00000 0.00000 -0.00000 -0.00000 -0.00777 D9 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D10 0.00722 0.00000 0.00000 0.00000 0.00000 0.00722 D11 -3.12391 0.00000 0.00000 -0.00000 -0.00000 -3.12391 D12 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D13 3.13386 -0.00000 0.00000 -0.00000 -0.00000 3.13386 D14 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D15 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D16 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D17 3.12694 0.00000 0.00000 0.00000 0.00000 3.12694 D18 -3.13769 0.00000 0.00000 0.00000 0.00000 -3.13769 D19 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D20 -0.86290 0.00000 0.00000 0.00000 0.00000 -0.86289 D21 -3.01219 0.00000 0.00000 0.00000 0.00000 -3.01219 D22 1.19222 0.00000 0.00000 0.00000 0.00000 1.19222 D23 2.26931 0.00000 0.00000 0.00000 0.00000 2.26931 D24 0.12002 0.00000 0.00000 0.00000 0.00000 0.12002 D25 -1.95876 -0.00000 0.00000 0.00000 0.00000 -1.95876 D26 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D27 -3.13675 0.00000 0.00000 0.00000 0.00000 -3.13675 D28 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D29 -3.13754 -0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.18935 0.00000 0.00000 -0.00000 -0.00000 1.18935 D31 -1.32371 -0.00000 0.00000 -0.00000 -0.00000 -1.32372 D32 -2.62643 -0.00000 0.00000 -0.00000 -0.00000 -2.62643 D33 -2.98732 0.00000 0.00000 -0.00000 -0.00000 -2.98732 D34 0.78280 -0.00000 0.00000 -0.00000 -0.00000 0.78280 D35 -0.51991 -0.00000 0.00000 -0.00000 -0.00000 -0.51991 D36 -0.88286 0.00000 0.00000 -0.00000 -0.00000 -0.88286 D37 2.88726 0.00000 0.00000 -0.00000 -0.00000 2.88726 D38 1.58455 0.00000 0.00000 -0.00000 -0.00000 1.58455 D39 -0.04596 0.00000 0.00000 0.00000 0.00000 -0.04596 D40 -2.56341 0.00000 0.00000 0.00000 0.00000 -2.56341 D41 2.45548 0.00000 0.00000 0.00000 0.00000 2.45548 D42 -0.06197 0.00000 0.00000 0.00000 0.00000 -0.06197 D43 0.07343 0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66087 -0.00000 0.00000 -0.00000 -0.00000 2.66087 D45 -2.38610 0.00000 0.00000 -0.00000 -0.00000 -2.38610 D46 0.20133 0.00000 0.00000 -0.00000 -0.00000 0.20133 D47 -2.89082 0.00000 0.00000 -0.00000 -0.00000 -2.89082 D48 0.26532 -0.00000 0.00000 0.00000 0.00000 0.26532 D49 -0.30398 0.00000 0.00000 -0.00000 -0.00000 -0.30398 D50 2.85215 0.00000 0.00000 0.00000 0.00000 2.85216 D51 2.26905 0.00000 0.00000 -0.00000 -0.00000 2.26905 D52 -0.85800 0.00000 0.00000 0.00000 0.00000 -0.85800 D53 0.10421 0.00000 0.00000 0.00000 0.00000 0.10421 D54 3.08565 -0.00000 0.00000 0.00000 0.00000 3.08565 D55 -2.44255 0.00000 0.00000 0.00000 0.00000 -2.44255 D56 0.53889 -0.00000 0.00000 0.00000 0.00000 0.53889 D57 1.27786 0.00000 0.00000 0.00000 0.00000 1.27786 D58 -2.02389 0.00000 0.00000 0.00000 0.00000 -2.02389 D59 -0.19088 0.00000 0.00000 0.00000 0.00000 -0.19088 D60 -2.54820 0.00000 0.00000 0.00000 0.00000 -2.54820 D61 2.32854 0.00000 0.00000 0.00000 0.00000 2.32854 D62 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D63 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D64 -0.20460 0.00000 0.00000 0.00000 0.00000 -0.20460 D65 -0.01794 -0.00000 0.00000 -0.00000 -0.00000 -0.01794 D66 2.92234 0.00000 0.00000 -0.00000 -0.00000 2.92234 D67 -2.82167 -0.00000 0.00000 -0.00000 -0.00000 -2.82167 D68 0.53948 0.00000 0.00000 -0.00000 -0.00000 0.53948 D69 0.51687 -0.00000 0.00000 -0.00000 -0.00000 0.51686 D70 -2.40517 -0.00000 0.00000 -0.00000 -0.00000 -2.40518 D71 -0.28359 0.00000 0.00000 0.00000 0.00000 -0.28359 D72 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 D73 2.71971 -0.00000 0.00000 -0.00000 -0.00000 2.71971 D74 -0.25449 0.00000 0.00000 -0.00000 -0.00000 -0.25449 D75 -0.14572 0.00000 0.00000 0.00001 0.00001 -0.14572 D76 2.98316 0.00000 0.00000 0.00001 0.00001 2.98317 D77 1.17052 0.00000 0.00000 0.00001 0.00001 1.17053 D78 -1.98377 0.00000 0.00000 0.00001 0.00001 -1.98377 D79 -2.75770 0.00000 0.00000 0.00001 0.00001 -2.75770 D80 0.37118 0.00000 0.00000 0.00001 0.00001 0.37119 D81 0.01200 -0.00000 0.00000 -0.00000 -0.00000 0.01200 D82 -3.13796 -0.00000 0.00000 -0.00000 -0.00000 -3.13796 D83 -3.12438 -0.00000 0.00000 0.00000 0.00000 -3.12438 D84 0.00885 -0.00000 0.00000 0.00000 0.00000 0.00885 D85 -3.00623 0.00000 0.00000 0.00001 0.00001 -3.00623 D86 0.13604 0.00000 0.00000 0.00001 0.00001 0.13605 D87 0.14407 0.00000 0.00000 0.00001 0.00001 0.14408 D88 -2.99684 0.00000 0.00000 0.00001 0.00001 -2.99683 D89 -3.13339 -0.00000 0.00000 0.00000 0.00000 -3.13339 D90 0.01860 0.00000 0.00000 0.00000 0.00000 0.01860 D91 0.00753 -0.00000 0.00000 0.00000 0.00000 0.00753 D92 -3.12367 0.00000 0.00000 0.00000 0.00000 -3.12367 D93 3.13487 -0.00000 0.00000 -0.00000 -0.00000 3.13487 D94 -0.00554 0.00000 0.00000 -0.00000 -0.00000 -0.00554 D95 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D96 3.13671 0.00000 0.00000 -0.00000 -0.00000 3.13671 D97 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D98 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D99 3.12748 0.00000 0.00000 -0.00000 -0.00000 3.12748 D100 -0.00910 0.00000 0.00000 -0.00000 -0.00000 -0.00910 D101 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D102 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D103 3.13524 -0.00000 0.00000 -0.00000 -0.00000 3.13524 D104 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D107 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D108 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D109 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D110 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D111 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13941 D112 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00099 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 0.000008 0.000004 NO Predicted change in Energy=-8.350580D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7442 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7149 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3397 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3506 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3799 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3542 -DE/DX = 0.0 ! ! R8 R(6,12) 1.32 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3507 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3212 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3428 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4539 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2998 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3773 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1576 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0802 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5164 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0875 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0938 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5531 -DE/DX = 0.0 ! ! R22 R(14,21) 1.473 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4856 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4758 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5738 -DE/DX = 0.0 ! ! R26 R(16,17) 1.346 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0829 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4571 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3413 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0881 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3282 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4775 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0856 -DE/DX = 0.0 ! ! R34 R(23,24) 1.368 -DE/DX = 0.0 ! ! R35 R(23,37) 1.08 -DE/DX = 0.0 ! ! R36 R(24,25) 1.475 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4007 -DE/DX = 0.0 ! ! R38 R(25,30) 1.4002 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3857 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0848 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3997 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0842 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3986 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4385 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3868 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0843 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0835 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9229 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.2319 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.7917 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7615 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4576 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0566 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.4839 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7357 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.6388 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6356 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7255 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3484 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9406 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7082 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.4211 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.0971 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9976 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.2516 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3971 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6364 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.3127 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.315 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.5743 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.422 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.6165 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.7339 -DE/DX = 0.0 ! ! A27 A(14,15,20) 122.9126 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.3446 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.0434 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.6291 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.4019 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.4119 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.1809 -DE/DX = 0.0 ! ! A34 A(2,17,16) 121.03 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8768 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.099 -DE/DX = 0.0 ! ! A37 A(17,18,19) 114.8205 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.593 -DE/DX = 0.0 ! ! A39 A(19,18,35) 125.2332 -DE/DX = 0.0 ! ! A40 A(18,19,20) 124.6558 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.2668 -DE/DX = 0.0 ! ! A42 A(3,20,19) 122.5458 -DE/DX = 0.0 ! ! A43 A(15,20,19) 118.5117 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.0402 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.6389 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.4388 -DE/DX = 0.0 ! ! A47 A(15,21,36) 111.052 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.4006 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.2246 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.6295 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.1423 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7627 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.4464 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.7902 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.348 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0415 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.6089 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.3551 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.5511 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.0938 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7261 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.2644 -DE/DX = 0.0 ! ! A63 A(27,26,38) 119.0068 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.6551 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.5643 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.7799 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.162 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8471 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.9907 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.732 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.7427 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.5253 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.6297 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9069 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.4634 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9621 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0071 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.6418 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.9515 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.72 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.01 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -49.974 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 96.313 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 166.2356 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.445 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5594 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4135 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -178.9867 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0095 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.5568 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2876 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7166 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2698 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.1604 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.7763 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.3461 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -49.4402 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -172.5858 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 68.3091 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 130.0221 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 6.8765 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -112.2286 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.3716 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.7227 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.2078 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.7678 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.1445 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -75.8433 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -150.4832 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.161 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 44.8512 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -29.7887 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.5844 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 165.4278 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 90.7878 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.6335 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.8728 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.6886 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.5507 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.2072 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.4565 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -136.7137 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.5355 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -165.6319 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 15.2015 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -17.417 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 163.4164 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 130.0069 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -49.1597 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 5.9708 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 176.7947 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -139.948 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 30.876 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 73.216 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -115.9601 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -10.9367 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.0013 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 133.4156 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -1.649 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.8118 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.7225 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.0281 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.4377 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -161.6697 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 30.9098 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 29.6142 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -137.8064 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -16.2485 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 150.2118 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 155.8276 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.5811 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -8.349 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 170.923 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 67.0664 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -113.6616 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -158.0044 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 21.2676 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.6875 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.7917 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.0138 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.507 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -172.244 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 7.7949 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 8.2553 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -171.7058 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.5298 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.0657 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.4315 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.9731 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.6151 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.3177 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.3469 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.7204 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2205 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9334 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.1914 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.5214 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0793 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.91 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.6358 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.1949 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1623 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9084 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9928 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0779 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0535 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9852 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8752 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.216056D+01 0.549160D+01 0.183180D+02 x 0.105177D+01 0.267332D+01 0.891725D+01 y -0.153441D+01 -0.390009D+01 -0.130093D+02 z -0.109881D+01 -0.279290D+01 -0.931613D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.306113D+03 0.453613D+02 0.504712D+02 aniso 0.188254D+03 0.278963D+02 0.310388D+02 xx 0.225641D+03 0.334365D+02 0.372031D+02 yx 0.344007D+01 0.509765D+00 0.567191D+00 yy 0.295745D+03 0.438249D+02 0.487617D+02 zx -0.622308D+02 -0.922166D+01 -0.102605D+02 zy 0.226050D+02 0.334972D+01 0.372707D+01 zz 0.396954D+03 0.588225D+02 0.654488D+02 ---------------------------------------------------------------------- Dipole orientation: 16 11.50374944 2.35227193 -12.68486711 9 5.16663420 -4.41220496 -15.40023862 9 13.86157263 -8.64556124 -13.02713482 8 11.88686557 -1.86447358 -9.42959743 1 11.21059154 -2.86871286 -8.03338419 7 12.52822405 -10.30529429 -5.97330764 7 11.93637353 -6.10963670 -6.36940246 7 13.82776658 -6.88820655 -7.89622600 7 14.30782280 0.99506837 -16.40462582 7 17.77762894 9.12890089 -27.76246400 6 11.21416182 -8.22767140 -5.26203650 6 14.14635064 -9.39232981 -7.63769186 6 15.14154019 -5.07826632 -9.49213562 6 13.26122205 -3.47888348 -10.94752096 6 11.82197039 -4.54511185 -13.27239303 6 9.12582531 -3.80852073 -13.53530081 6 7.60330931 -5.05186100 -15.14943554 6 8.71784829 -6.78508995 -16.97567081 6 10.87139558 -7.88743692 -16.21940817 6 12.28201407 -7.09659951 -14.29995057 6 13.91699751 -2.44132911 -13.44586273 6 13.36146540 0.15879940 -14.29789970 6 12.05593776 4.47962073 -15.06625797 6 13.59144151 3.45269572 -16.87463119 6 14.48919438 4.70292662 -19.19845822 6 14.07354433 7.28223346 -19.62336095 6 14.91174983 8.42778400 -21.82376147 6 16.19558269 6.99427489 -23.63835872 6 16.63267787 4.41966699 -23.23089900 6 15.78315251 3.29045844 -21.02376236 6 17.07237887 8.17632911 -25.92379888 1 9.69259368 -8.26300586 -3.90178860 1 15.54189307 -10.44177314 -8.69526370 1 8.39969512 -2.24361424 -12.43473281 1 8.00289200 -6.77677000 -18.90365897 1 15.62123635 -3.16927426 -14.32563825 1 11.22148036 6.34109467 -15.00418118 1 13.10279559 8.41733411 -18.21927456 1 14.58912176 10.42505409 -22.14663181 1 17.63104593 3.32197629 -24.64398298 1 16.10911686 1.29756544 -20.68528739 1 16.40283408 -6.12085852 -10.73521553 1 16.24329198 -3.80209711 -8.29625737 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.216056D+01 0.549160D+01 0.183180D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.216056D+01 0.549160D+01 0.183180D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.306113D+03 0.453613D+02 0.504712D+02 aniso 0.188254D+03 0.278963D+02 0.310388D+02 xx 0.225222D+03 0.333744D+02 0.371341D+02 yx 0.124647D+02 0.184708D+01 0.205516D+01 yy 0.343043D+03 0.508338D+02 0.565602D+02 zx -0.540179D+02 -0.800462D+01 -0.890635D+01 zy -0.618057D+02 -0.915866D+01 -0.101904D+02 zz 0.350074D+03 0.518756D+02 0.577194D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM062X\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\02-Apr-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RM062X/6-31G(d,p) Freq\\gaussian input\\0,1\S,1.5783097199,5.3336799 612,7.2612945378\F,-1.1275146288,7.9684616664,3.8173987598\F,3.8755815 933,9.6222810195,3.8276198701\O,3.0991463555,5.6421210878,4.8991781315 \H,3.2789513235,5.3891342744,3.9717965984\N,5.2992193045,7.3942810365, 0.9620059833\N,4.4243708913,5.993427435,2.4929428774\N,4.9691303256,7. 07086204,3.0984853593\N,2.0354327297,7.5497662904,8.4746670338\N,-0.32 90989388,9.3738524095,15.4820492873\C,4.6443494359,6.235762476,1.21288 09316\C,5.4815154483,7.8944236836,2.1698828173\C,4.9245306255,7.192397 7369,4.5466299166\C,3.5169381401,6.9479368178,5.0550112406\C,2.4053646 591,8.0227057096,4.9092338634\C,1.045692499,7.5350759535,4.5622735101\ C,0.1015469632,8.3950282714,4.1372059954\C,0.3384338294,9.8270586867,4 .2644298859\C,1.6275263997,10.1923141261,4.2013816481\C,2.6552886419,9 .3634421622,4.3453946169\C,3.0400360384,7.600901201,6.2862460164\C,2.2 574281204,6.9378346424,7.3496181277\C,0.9531677077,5.5462453255,8.8439 335319\C,1.2967724974,6.7738157578,9.3402339369\C,0.946968672,7.315623 4748,10.6667639787\C,0.3393121586,6.5163308634,11.6433915458\C,0.00743 72619,7.0414054143,12.8820237205\C,0.2864880978,8.3840151703,13.162366 278\C,0.8986469738,9.1908086395,12.1977234156\C,1.2252260648,8.6560732 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INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 4 hours 8 minutes 5.8 seconds. Elapsed time: 0 days 1 hours 2 minutes 4.8 seconds. File lengths (MBytes): RWF= 1414 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 2 02:58:37 2023.